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#+TITLE : RSDFT-CIPSI
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Geometries are given in Angstrom.
Basis sets and pseudopotentials are given in GAMESS(US) format.
$$
\mu_i \approx \frac{1}{2} \frac{1.5^{i}}{1.5^3}
$$
* H_{2}O
Reference atomization energy : 0.371900 au
** XYZ file
Same Geometry as in doi:10.1063/1.4947093
#+begin_example
3
Water from doi:10.1063/1.4947093
O 0. 0. 0.
H -0.756950272703377558 0. -0.585882234512562827
H 0.756950272703377558 0. -0.585882234512562827
#+end_example
Nuclear repulsion energy : 6.983610526929691
** Pseudopotential
#+begin_example
H GEN 0 0
3
1.00000000 1 4.47692410
4.47692410 3 2.97636451
-4.32112340 2 3.01841596
O GEN 2 1
3
6.00000000 1 9.29793903
55.78763416 3 8.86492204
-38.81978498 2 8.62925665
1
38.41914135 2 8.71924452
#+end_example
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** DONE cc-pVDZ-BFD
CLOSED: [2020-04-28 Tue 15:38]
#+begin_example
HYDROGEN
S 9
1 0.013000 0.000706
2 0.029900 -0.002119
3 0.068770 0.057693
4 0.158170 0.230695
5 0.363792 0.277612
6 0.836721 0.169833
7 1.924458 0.097443
8 4.426254 0.029966
9 10.180385 -0.000452
S 1
1 0.170483 1.000000
P 9
1 0.003000 0.001242
2 0.007800 -0.000913
3 0.020281 -0.000054
4 0.052730 -0.000238
5 0.137097 -0.011530
6 0.356451 -0.018235
7 0.926774 -0.013929
8 2.409612 -0.009395
9 6.264991 -0.000347
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OXYGEN
S 9
1 0.125346 0.055741
2 0.268022 0.304848
3 0.573098 0.453752
4 1.225429 0.295926
5 2.620277 0.019567
6 5.602818 -0.128627
7 11.980245 0.012024
8 25.616801 0.000407
9 54.775216 -0.000076
S 1
1 0.258551 1.000000
P 9
1 0.083598 0.044958
2 0.167017 0.150175
3 0.333673 0.255999
4 0.666627 0.281879
5 1.331816 0.242835
6 2.660761 0.161134
7 5.315785 0.082308
8 10.620108 0.039899
9 21.217318 0.004679
P 1
1 0.267865 1.000000
D 1
1 1.232753 1.000000
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#+end_example
24 AOs, 23 MOs
*** HF energy:
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| H2O | -16.94804007785208 |
| H | -0.4990452313322324 |
| O | -15.70594174131179 |
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*** CCSD(T) dissociation energy: 0.333219 au
*** CIPSI with natural orbitals
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#+NAME:h2o-dz-bfd
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| | H_{2}O | | H | | O | | |
| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
|-------+--------+-------------------+------+--------------------+-------+-------------------+--------------|
| 1.e-6 | 11 | -17.2464827355670 | 1 | -0.497462910963732 | 32 | -15.8926592152696 | 0.35889770 |
| 0.20 | 23 | -17.2454472136151 | 1 | -0.497675271883671 | 18 | -15.8906553675359 | 0.35944130 |
| 0.30 | 53 | -17.2531752249923 | 1 | -0.500020054995876 | 22 | -15.8991860505193 | 0.35394906 |
| 0.50 | 1442 | -17.2627954176401 | 1 | -0.502301769176686 | 95 | -15.9113115088349 | 0.34688037 |
| 0.75 | 3213 | -17.2608600031439 | 1 | -0.501902392897537 | 431 | -15.9125649495245 | 0.34449027 |
| 1.00 | 6743 | -17.2526327790576 | 1 | -0.500915129067989 | 571 | -15.9054097072708 | 0.34539281 |
| 1.75 | 54540 | -17.2227612803246 | 1 | -0.499556360741909 | 1064 | -15.8778827081260 | 0.34576585 |
| 2.50 | 51691 | -17.2017620477491 | 1 | -0.499220775536428 | 1879 | -15.8599672611832 | 0.34335324 |
| 3.80 | 103059 | -17.1841520428494 | 1 | -0.499087178764149 | 1846 | -15.8450343476922 | 0.34094334 |
| 5.70 | 102599 | -17.1743644569390 | 1 | -0.499054690526038 | 1944 | -15.8372541996167 | 0.33900088 |
| 8.50 | 101803 | -17.1692969615481 | 1 | -0.499047296040090 | 1943 | -15.8333886253435 | 0.33781374 |
| $\infty$ | 200521 | -17.1644196532044 | 1 | -0.49904523 | 15699 | -15.8300247094224 | 0.33630448 |
| ExFCI | NA | -17.164669 | 1 | -0.49904523 | NA | -15.83002472 | 0.33655382 |
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#+TBLFM: $8=(2.*$5+ $7-$3)
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#+BEGIN_SRC gnuplot :var data=h2o-dz-bfd :output file :file h2o-dz-bfd.png
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reset
set grid
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set xrange [0.0:6]
set xtics 0.5
set xlabel "1/$\mu$"
set ylabel "E(sr-PBE)-E(FCI)"
plot data u (1./$1):($3+17.164669) w p notitle , data u (1./ $1):($3+17.164669) sm cs title "H_{2}O", \
data u (1./$1):($7+2.*$5+15.83002472+2.*0.49904523) w p notitle , data u (1./ $1):($7+2.*$5+15.83002472+2.*0.49904523) sm cs title "O"
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#+END_SRC
#+RESULTS:
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[[file:h2o-dz-bfd.png ]]
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*** QMC
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#+TBLFM: $11=(2.*$6+ $9-$3) :: $12=sqrt(2.*$7*$7+$10* $10+$4*$4)
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#+NAME:h2o-dz-bfd-qmc
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| | H_{2}O | | | | H | | | O | | | |
| $\mu$ | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | E_atomization | |
|-------+--------+----------------+--------------+------+---------------+--------------+-------+----------------+--------------+--------------+--------------|
| 1.e-6 | 11 | -17.2535927658 | 0.0000616883 | 1 | -0.5000010174 | 0.0000172350 | 32 | -15.8925264785 | 0.0000403682 | 0.36106425 | 7.7647462e-5 |
| 0.20 | 23 | -17.2537299553 | 0.0000673868 | 1 | -0.5000031727 | 0.0000098305 | 18 | -15.8924339913 | 0.0000430385 | 0.36128962 | 8.1157691e-5 |
| 0.30 | 53 | -17.2534524288 | 0.0001389013 | 1 | -0.5000014039 | 0.0000201664 | 22 | -15.8923555444 | 0.0000469813 | 0.36109408 | 1.4937932e-4 |
| 0.50 | 1442 | -17.2539120512 | 0.0001475010 | 1 | -0.4999990746 | 0.0000135287 | 95 | -15.8932841728 | 0.0000500649 | 0.36062973 | 1.5693658e-4 |
| 0.75 | 3213 | -17.2551351593 | 0.0001757492 | 1 | -0.4999704651 | 0.0000123770 | 431 | -15.8944755650 | 0.0000643664 | 0.36071866 | 1.8798190e-4 |
| 1.00 | 6743 | -17.2566320269 | 0.0001881680 | 1 | -0.4999828909 | 0.0000123869 | 571 | -15.8966490353 | 0.0000779053 | 0.36001721 | 2.0440964e-4 |
| 1.75 | 54540 | -17.2595366309 | 0.0003193539 | 1 | -0.4999832501 | 0.0000118522 | 1064 | -15.9005460240 | 0.0000744481 | 0.35902411 | 3.2834491e-4 |
| 2.50 | 51691 | -17.2593693798 | 0.0002564347 | 1 | -0.5000182128 | 0.0000122194 | 1879 | -15.9014139890 | 0.0000803966 | 0.35791897 | 2.6929723e-4 |
| 3.80 | 103059 | -17.2586706893 | 0.0002222800 | 1 | -0.4999868144 | 0.0000178879 | 1846 | -15.9012320417 | 0.0000671972 | 0.35746502 | 2.3358899e-4 |
| 5.70 | 102599 | -17.2577349871 | 0.0002927319 | 1 | -0.5000137286 | 0.0000197492 | 1944 | -15.9008305913 | 0.0000792190 | 0.35687694 | 3.0454503e-4 |
| 8.50 | 101803 | -17.2572986405 | 0.0002283964 | 1 | -0.4999852648 | 0.0000097121 | 1943 | -15.9006922550 | 0.0000730561 | 0.35663586 | 2.4018901e-4 |
| inf | 200521 | -17.2567650693 | 0.0005779960 | 1 | -0.5000103856 | 0.0000211133 | 15699 | -15.9005181702 | 0.0000914524 | 0.35622613 | 5.8594749e-4 |
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#+TBLFM: $11=(2.*$6+ $9-$3) :: $12=sqrt(2.*$7*$7+$10* $10+$4*$4)
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#+BEGIN_SRC gnuplot :var data=h2o-dz-bfd-qmc :output file :file h2o-dz-bfd-qmc.png
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reset
set grid
set xrange [0.0:6]
set xtics 0.5
set xlabel "1/$\mu$"
set ylabel "E(srCIPSI/DMC)-E(FCI/DMC)"
plot data u (1./$1):($3+17.2567650693):4 w error notitle , data u (1./ $1):($3+17.2567650693) sm cs title "H_{2}O", \
data u (1./$1):($9+2.*$6+2.*.5000103856+15.9005181702):(sqrt($10**2+4.*$7**2)) w error notitle , data u (1./ $1):($9+2.*$6+2.* .5000103856+15.9005181702) sm cs title "O"
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#+END_SRC
#+RESULTS:
[[file:h2o-dz-bfd-qmc.png ]]
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*** ECMD
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#+NAME:h2o-dz-bfd-ecmd
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| | H_{2}O | | H | | O | | |
| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
|-------+--------+----------------+------+-------------+-------+----------------+--------------|
| 1.e-6 | 11 | -16.9448707424 | 1 | -0.49904523 | 32 | -15.7028012993 | 0.24397898 |
| 0.20 | 23 | -17.2242666759 | 1 | -0.49904523 | 18 | -15.8913535806 | 0.33482264 |
| 0.30 | 53 | -17.2213647451 | 1 | -0.49904523 | 22 | -15.8860197374 | 0.33725455 |
| 0.50 | 1442 | -17.2460034776 | 1 | -0.49904523 | 95 | -15.8897226418 | 0.35819038 |
| 0.75 | 3213 | -17.2538396234 | 1 | -0.49904523 | 431 | -15.8911624468 | 0.36458672 |
| 1.00 | 6743 | -17.2445547711 | 1 | -0.49904523 | 571 | -15.8836840393 | 0.36278027 |
| 1.75 | 54540 | -17.2028094097 | 1 | -0.49904523 | 1064 | -15.8550921703 | 0.34962678 |
| 2.50 | 51691 | -17.1821264648 | 1 | -0.49904523 | 1879 | -15.8417340743 | 0.34230193 |
| 3.80 | 103059 | -17.1707019945 | 1 | -0.49904523 | 1846 | -15.8339576594 | 0.33865388 |
| 5.70 | 102599 | -17.1663719591 | 1 | -0.49904523 | 1944 | -15.8311365603 | 0.33714494 |
| 8.50 | 101803 | -17.1648836325 | 1 | -0.49904523 | 1943 | -15.8300240953 | 0.33676908 |
| $\infty$ | 200521 | -17.1644196534 | 1 | -0.49904523 | 15699 | -15.8301288718 | 0.33620032 |
| ExFCI | NA | -17.164669 | 1 | -0.49904523 | NA | -15.83002472 | 0.33655382 |
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#+TBLFM: $8=(2.*$5+ $7-$3)
#+BEGIN_SRC gnuplot :var data=h2o-dz-bfd-ecmd :output file :file h2o-dz-bfd-ecmd.png
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reset
set grid
set xrange [0.0:6]
set xtics 0.5
set xlabel "1/$\mu$"
set ylabel "E(ECMD)"
plot data u (1./$1):($3+17.164669) w p notitle , data u (1./ $1):($3+17.164669) sm cs title "H_{2}O", \
data u (1./$1):($7+2.*$5+2.*0.49904523+15.83002472) w p notitle , data u (1./ $1):($7+2.*$5+2.*0.49904523+15.83002472) sm cs title "O"
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#+END_SRC
#+RESULTS:
[[file:h2o-dz-bfd-ecmd.png ]]
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** DONE cc-pVTZ-BFD
#+begin_example
HYDROGEN
S 9
1 0.013000 0.000706
2 0.029900 -0.002119
3 0.068770 0.057693
4 0.158170 0.230695
5 0.363792 0.277612
6 0.836721 0.169833
7 1.924458 0.097443
8 4.426254 0.029966
9 10.180385 -0.000452
S 1
1 0.170654 1.000000
P 9
1 0.003000 0.001242
2 0.007800 -0.000913
3 0.020281 -0.000054
4 0.052730 -0.000238
5 0.137097 -0.011530
6 0.356451 -0.018235
7 0.926774 -0.013929
8 2.409612 -0.009395
9 6.264991 -0.000347
P 1
1 0.495357 1.000000
D 1
1 0.955745 1.000000
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OXYGEN
S 9
1 0.125346 0.055741
2 0.268022 0.304848
3 0.573098 0.453752
4 1.225429 0.295926
5 2.620277 0.019567
6 5.602818 -0.128627
7 11.980245 0.012024
8 25.616801 0.000407
9 54.775216 -0.000076
S 1
1 1.686633 1.000000
S 1
1 0.237997 1.000000
P 9
1 0.083598 0.044958
2 0.167017 0.150175
3 0.333673 0.255999
4 0.666627 0.281879
5 1.331816 0.242835
6 2.660761 0.161134
7 5.315785 0.082308
8 10.620108 0.039899
9 21.217318 0.004679
P 1
1 0.184696 1.000000
P 1
1 0.600621 1.000000
D 1
1 0.669340 1.000000
D 1
1 2.404278 1.000000
F 1
1 1.423104 1.000000
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#+end_example
62 AOs, 55 MOs
*** HF energy:
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| H2O | -16.95323238971265 |
| H | -0.4990429174703885 |
| O | -15.70800126366209 |
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*** CCSD(T) dissociation energy: 0.359559 au
*** CIPSI with natural orbitals
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#+NAME: h2o-tz-bfd
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| | H_{2}O | | H | | O | | |
| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
|-------+---------+-------------------+------+--------------------+--------+-------------------+--------------|
| 1.e-6 | 23 | -17.2523870798208 | 1 | -0.497455949623173 | 56 | -15.8943418199011 | 0.36313336 |
| 0.20 | 23 | -17.2517850749956 | 1 | -0.497667829593971 | 44 | -15.8925846521328 | 0.36386476 |
| 0.30 | 219 | -17.2602989385967 | 1 | -0.500012863167701 | 44 | -15.9011337704962 | 0.35913944 |
| 0.50 | 1699 | -17.2712812851578 | 1 | -0.502296128041502 | 387 | -15.9149780380730 | 0.35171099 |
| 0.75 | 13362 | -17.2742507881653 | 1 | -0.501898409513286 | 1133 | -15.9199259292212 | 0.35052804 |
| 1.00 | 25673 | -17.2705814448750 | 1 | -0.500911996264451 | 2291 | -15.9169272791252 | 0.35183017 |
| 1.75 | 207475 | -17.2550176120029 | 1 | -0.499553910797633 | 9594 | -15.9020240076499 | 0.35388578 |
| 2.50 | 858123 | -17.2461435031256 | 1 | -0.499218425280479 | 21911 | -15.8938546433323 | 0.35385201 |
| 3.80 | 1621513 | -17.2393621693893 | 1 | -0.499084857864629 | 18329 | -15.8877260665965 | 0.35346639 |
| 5.70 | 1629655 | -17.2358436456985 | 1 | -0.499052375301986 | 21941 | -15.8850092841849 | 0.35272961 |
| 8.50 | 1643301 | -17.2339427191574 | 1 | -0.499044981913016 | 42217 | -15.8838759830564 | 0.35197677 |
| $\infty$ | 1631982 | -17.2316182510754 | 1 | -0.499042917477163 | 282793 | -15.8825637842011 | 0.35096863 |
| ExFCI | | -17.23217115 | | -0.499042917477163 | | -15.88257866 | 0.35150666 |
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#+TBLFM: $8=(2.*$5+ $7-$3)
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#+BEGIN_SRC gnuplot :var data=h2o-tz-bfd :output file :file h2o-tz-bfd.png
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reset
set grid
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set xrange [0.0:6]
set xtics 0.5
set xlabel "1/$\mu$"
set ylabel "E(sr-PBE)-E(FCI)"
plot data u (1./$1):($3+17.23217115) w p notitle , data u (1./ $1):($3+17.23217115) sm cs title "H_{2}O", \
data u (1./$1):($7+2.*$5+15.88257866+2.*0.499042917477163) w p notitle , data u (1./ $1):($7+2.*$5+15.88257866+2.*0.499042917477163) sm cs title "O"
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#+END_SRC
#+RESULTS:
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[[file:h2o-tz-bfd.png ]]
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*** QMC
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#+NAME:h2o-tz-bfd-qmc
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| | H_{2}O | | | | H | | | O | | | |
| $\mu$ | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | E_atomization | |
|-------+---------+----------------+--------------+------+---------------+--------------+-------+----------------+--------------+--------------+--------------|
| 1.e-6 | 23 | -17.2567442368 | 0.0000674814 | 1 | -0.4999898051 | 0.0000065175 | 32 | -15.8930902787 | 0.0000578329 | 0.36367435 | 8.9349534e-5 |
| 0.20 | 23 | -17.2567293499 | 0.0000806448 | 1 | -0.5000210771 | 0.0000097491 | 18 | -15.8930200016 | 0.0000473829 | 0.36366719 | 9.4545295e-5 |
| 0.30 | 219 | -17.2537172349 | 0.0005108024 | 1 | -0.4999868887 | 0.0000149003 | 22 | -15.8928444962 | 0.0000484284 | 0.36089896 | 5.1352550e-4 |
| 0.50 | 1699 | -17.2577489156 | 0.0001590032 | 1 | -0.4999987389 | 0.0000138110 | 95 | -15.8933526777 | 0.0001305214 | 0.36439876 | 2.0663819e-4 |
| 0.75 | 13362 | -17.2583975528 | 0.0002828675 | 1 | -0.5000191125 | 0.0000109315 | 431 | -15.8962312871 | 0.0000796553 | 0.36212804 | 2.9427536e-4 |
| 1.00 | 25673 | -17.2609826285 | 0.0002158278 | 1 | -0.4999862089 | 0.0000119766 | 571 | -15.8985297947 | 0.0000845907 | 0.36248042 | 2.3243086e-4 |
| 1.75 | 207475 | -17.2635480054 | 0.0001864936 | 1 | -0.4999666515 | 0.0000131903 | 1064 | -15.9030314207 | 0.0000811325 | 0.36058328 | 2.0423103e-4 |
| 2.50 | 858123 | -17.2643468817 | 0.0003484087 | 1 | -0.4999801617 | 0.0000094324 | 1879 | -15.9044556541 | 0.0000797733 | 0.35993090 | 3.5767351e-4 |
| 3.80 | 1621513 | -17.2636697373 | 0.0002950991 | 1 | -0.5000085861 | 0.0000085475 | 1846 | -15.9046408769 | 0.0000732723 | 0.35901169 | 3.0429990e-4 |
| 5.70 | 1629655 | -17.2631675892 | 0.0003358884 | 1 | -0.5000055184 | 0.0000147803 | 1944 | -15.9042738928 | 0.0000731262 | 0.35888266 | 3.4439131e-4 |
| 8.50 | 1643301 | -17.2632963114 | 0.0003799317 | 1 | -0.5000010336 | 0.0000123807 | 1943 | -15.9044520693 | 0.0000761691 | 0.35884217 | 3.8788709e-4 |
| inf | 1631982 | -17.2638832283 | 0.0002702253 | 1 | -0.4999916320 | 0.0000135918 | 15699 | -15.9039263267 | 0.0000874602 | 0.35997364 | 2.8467609e-4 |
#+TBLFM: |$11=(2.*$6+ $9-$3) :: $12=sqrt(2.*$7*$7+$10* $10+$4*$4)
2020-04-28 11:35:58 +02:00
#+BEGIN_SRC gnuplot :var data=h2o-tz-bfd-qmc :output file :file h2o-tz-bfd-qmc.png
reset
set grid
set xrange [0.0:6]
set xtics 0.5
set xlabel "1/$\mu$"
set ylabel "E(srCIPSI/DMC)-E(FCI/DMC)"
plot data u (1./$1):($3+17.2639511202):4 w error notitle , data u (1./ $1):($3+17.2639511202) sm cs title "H_{2}O", \
data u (1./$1):($9+2.*$6+2.*.4999916320+15.9039263267):(sqrt($10**2+4.*$7**2)) w error notitle , data u (1./ $1):($9+2.*$6+2.* .4999916320+15.9039263267) sm cs title "O"
#+END_SRC
#+RESULTS:
[[file:h2o-tz-bfd-qmc.png ]]
2020-04-26 01:41:24 +02:00
2020-06-08 01:23:18 +02:00
*** ECMD
2020-06-24 00:14:18 +02:00
2020-04-27 19:27:09 +02:00
#+NAME:h2o-tz-bfd-ecmd
2020-04-27 19:38:57 +02:00
| | H_{2}O | | H | | O | | |
| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
|-------+---------+----------------+------+---------------+--------+----------------+--------------|
| 1.e-6 | 23 | -16.9474227226 | 1 | -0.4990429175 | 56 | -15.7018131902 | 0.24752370 |
| 0.20 | 23 | -17.2261065833 | 1 | -0.4990429175 | 44 | -15.8890274854 | 0.33899326 |
| 0.30 | 219 | -17.2347208976 | 1 | -0.4990429175 | 44 | -15.8852236174 | 0.35141145 |
| 0.50 | 1699 | -17.2565233809 | 1 | -0.4990429175 | 387 | -15.8977227918 | 0.36071475 |
| 0.75 | 13362 | -17.2763408603 | 1 | -0.4990429175 | 1133 | -15.9062325977 | 0.37202243 |
| 1.00 | 25673 | -17.2765522162 | 1 | -0.4990429175 | 2291 | -15.9076662553 | 0.37080013 |
| 1.75 | 207475 | -17.2553166617 | 1 | -0.4990429175 | 9594 | -15.8963737107 | 0.36085712 |
| 2.50 | 858123 | -17.2436535008 | 1 | -0.4990429175 | 21911 | -15.8895990392 | 0.35596863 |
| 3.80 | 1621513 | -17.2363656023 | 1 | -0.4990429175 | 18329 | -15.8850079618 | 0.35327181 |
| 5.70 | 1629655 | -17.2333460576 | 1 | -0.4990429175 | 21941 | -15.8832438185 | 0.35201640 |
| 8.50 | 1643301 | -17.2322131312 | 1 | -0.4990429175 | 42217 | -15.8827440572 | 0.35138324 |
| $\infty$ | 1631982 | -17.2316182511 | 1 | -0.4990429175 | 282793 | -15.8825637842 | 0.35096863 |
| ExFCI | | -17.23217115 | | -0.4990429175 | | -15.88257866 | 0.35150666 |
2020-04-27 19:27:09 +02:00
#+TBLFM: $8=(2.*$5+ $7-$3)
#+BEGIN_SRC gnuplot :var data=h2o-tz-bfd-ecmd :output file :file h2o-tz-bfd-ecmd.png
reset
set grid
2020-04-28 11:35:58 +02:00
set xrange [0.0:6]
2020-04-27 19:27:09 +02:00
set xtics 0.5
set xlabel "1/$\mu$"
set ylabel "E(ECMD)"
2020-04-28 11:35:58 +02:00
plot data u (1./$1):($3+17.23217115) w p notitle , data u (1./ $1):($3+17.23217115) sm cs title "H_{2}O", \
data u (1./$1):($7+2.*$5+2.*0.4990429175+15.88257866) w p notitle , data u (1./ $1):($7+2.*$5+2.*0.4990429175+15.88257866) sm cs title "O"
2020-04-27 19:27:09 +02:00
#+END_SRC
#+RESULTS:
[[file:h2o-tz-bfd-ecmd.png ]]
2020-06-08 01:23:18 +02:00
*** Analyzis of coefficients
2020-04-28 11:35:58 +02:00
#+BEGIN_SRC R :results output file graphics :file "./coefs-h2o.png" :exports results :width 1000 :height 600
coefs <- list()
mus = c("1.e-6", "0.20", "0.30", "0.50", "0.75", "1.00", "1.75", "2.50", "3.80", "5.70", "8.50")
for (mu in mus) {
filename = paste0("/dev/shm/tmp/Anouar/H2O/dz_bfd/h2o_dz_bfd_ ", mu,"/determinants/psi_coef.gz")
coefs[[mu ]] <- sort(abs(read.table(filename,skip=2)$V1), decreasing=TRUE)[1:100000]
}
coefs_df <- as.data.frame(do.call(cbind, coefs))
plot(coefs_df[,"0.50"],log="xy",type= "n",xlab="Determinant",ylab= "|C_i|")
i <- 1
colors = topo.colors(length(mus))
for (mu in mus) {
lines(coefs_df[,mu],type="l",col=colors[i],title=mu)
i <- i+1
}
#+END_SRC
2020-06-08 01:23:18 +02:00
** TODO cc-pVQZ-BFD
2020-04-26 01:41:24 +02:00
#+begin_example
HYDROGEN
S 9
1 0.013000 0.000706
2 0.029900 -0.002119
3 0.068770 0.057693
4 0.158170 0.230695
5 0.363792 0.277612
6 0.836721 0.169833
7 1.924458 0.097443
8 4.426254 0.029966
9 10.180385 -0.000452
S 1
1 0.120599 1.000000
S 1
1 0.404783 1.000000
S 1
1 0.715129 1.000000
P 9
1 0.003000 0.001242
2 0.007800 -0.000913
3 0.020281 -0.000054
4 0.052730 -0.000238
5 0.137097 -0.011530
6 0.356451 -0.018235
7 0.926774 -0.013929
8 2.409612 -0.009395
9 6.264991 -0.000347
P 1
1 0.774536 1.000000
P 1
1 0.263038 1.000000
D 1
1 2.315883 1.000000
D 1
1 0.636656 1.000000
F 1
1 1.130819 1.000000
OXYGEN
S 9
1 0.125346 0.055741
2 0.268022 0.304848
3 0.573098 0.453752
4 1.225429 0.295926
5 2.620277 0.019567
6 5.602818 -0.128627
7 11.980245 0.012024
8 25.616801 0.000407
9 54.775216 -0.000076
S 1
1 0.224380 1.000000
S 1
1 0.843157 1.000000
S 1
1 1.351771 1.000000
P 9
1 0.083598 0.044958
2 0.167017 0.150175
3 0.333673 0.255999
4 0.666627 0.281879
5 1.331816 0.242835
6 2.660761 0.161134
7 5.315785 0.082308
8 10.620108 0.039899
9 21.217318 0.004679
P 1
1 0.148562 1.000000
P 1
1 0.452364 1.000000
P 1
1 1.106737 1.000000
D 1
1 0.455711 1.000000
D 1
1 1.344331 1.000000
D 1
1 4.008867 1.000000
F 1
1 0.876289 1.000000
F 1
1 2.763115 1.000000
G 1
1 1.759081 1.000000
#+end_example
139 AOs, 114 MOs
2020-06-08 01:23:18 +02:00
*** HF energy:
2020-04-26 01:41:24 +02:00
| H2O | -16.95323238971265 |
| H | -0.4999159485752356 |
| O | -15.70838239857190 |
2020-06-08 01:23:18 +02:00
*** CCSD(T) dissociation energy: ??? au
*** CIPSI with natural orbitals
2020-04-26 01:41:24 +02:00
2020-04-27 02:11:06 +02:00
#+NAME:h2o-qz-bfd
2020-04-27 19:38:57 +02:00
| | H_{2}O | | H | | O | | | | | |
| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization | | | |
|-------+---------+-------------------+------+--------------------+---------+-------------------+--------------+---+---+---|
2020-04-28 11:35:58 +02:00
| 1.e-6 | 23 | -17.2550713148646 | 1 | -0.498770397586525 | 41 | -15.8945440099478 | 0.36298651 | | | |
| 0.20 | 23 | -17.2544983309796 | 1 | -0.498943556678728 | 39 | -15.8927491298105 | 0.36386209 | | | |
| 0.30 | 214 | -17.2631125033426 | 1 | -0.501238867081562 | 88 | -15.9015447645282 | 0.35909000 | | | |
| 0.50 | 3355 | -17.2753425267816 | 1 | -0.503289490954576 | 369 | -15.9156299499914 | 0.35313359 | | | |
| 0.75 | 24685 | -17.2791002023973 | 1 | -0.502729685060127 | 2152 | -15.9216014051348 | 0.35203943 | | | |
| 1.00 | 51016 | -17.2763349199718 | 1 | -0.501722057158799 | 4324 | -15.9193017992612 | 0.35358901 | | | |
| 1.75 | 832153 | -17.2646439398390 | 1 | -0.500400995599045 | 14431 | -15.9068519442068 | 0.35699000 | | | |
| 2.50 | 1657867 | -17.2591970797300 | 1 | -0.500081369220756 | 30186 | -15.9011704544825 | 0.35786389 | | | |
| 3.80 | 3393009 | -17.2568806209183 | 1 | -0.499955311987831 | 94180 | -15.8985952759131 | 0.35837472 | | | |
| 5.70 | 6849236 | -17.2565805594566 | 1 | -0.499924811823201 | 101131 | -15.8978811997698 | 0.35884974 | | | |
2020-04-27 19:38:57 +02:00
| 8.50 | 6501453 | -17.2563271562921 | 1 | -0.499917882290281 | 94108 | -15.8976152329438 | 0.35887616 | | | |
| $\infty$ | 6555322 | -17.2555127230293 | 1 | -0.499915948575730 | 1614219 | -15.8976190012628 | 0.35806182 | | | |
| ExFCI | | -17.25606450 | | -0.499915948575730 | | -15.89763971 | 0.35859289 | | | |
2020-04-26 01:41:24 +02:00
#+TBLFM: $8=(2.*$5+ $7-$3)
2020-04-27 02:11:06 +02:00
#+BEGIN_SRC gnuplot :var data=h2o-qz-bfd :output file :file h2o-qz-bfd.png
reset
set grid
2020-04-28 11:35:58 +02:00
set xrange [0.0:6]
set xtics 0.5
set xlabel "1/$\mu$"
set ylabel "E(sr-PBE)-E(FCI)"
plot data u (1./$1):($3+17.25606450) w p notitle , data u (1./ $1):($3+17.25606450) sm cs title "H_{2}O", \
data u (1./$1):($7+2.*$5+2.*0.499915948575730+15.89763971) w p notitle , data u (1./ $1):($7+2.*$5+2.*0.499915948575730+15.89763971) sm cs title "O"
2020-04-27 02:11:06 +02:00
#+END_SRC
2020-04-28 11:35:58 +02:00
#+RESULTS:
[[file:h2o-qz-bfd.png ]]
2020-06-08 01:23:18 +02:00
* G2
2020-06-12 00:57:41 +02:00
Determinant localization approximation
J. Chem. Phys. 151, 134105 (2019); https://doi.org/10.1063/1.5119729
2020-06-15 11:49:40 +02:00
Unrestricted DFT / CCSD(T)
2020-06-12 00:57:41 +02:00
** Python functions to compute MAD
#+NAME: madformula
#+BEGIN_SRC python :var data=[1.] :exports none
2020-06-08 01:23:18 +02:00
n = len(data)
result = sum([abs(x - 0.) for x in data])/n
print(result)
return result
2020-06-12 00:57:41 +02:00
#+END_SRC
2020-06-08 01:23:18 +02:00
2020-06-12 00:57:41 +02:00
#+NAME: maderrformula
#+BEGIN_SRC python :var data=[1.] :exports none
2020-06-08 01:23:18 +02:00
from math import sqrt
n = len(data)
result = sqrt(sum([abs(x*x) for x in data])/n)
print(result)
return result
2020-06-12 00:57:41 +02:00
#+END_SRC
2020-06-08 01:23:18 +02:00
** pVDZ, BFD
2020-07-13 02:23:59 +02:00
*** CCSD(T)
2020-06-08 01:23:18 +02:00
**** Table
2020-06-12 00:57:41 +02:00
#+NAME: dz-ccsdt
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+--------------------|
| Be | -1.000525 | | | |
| C | -5.409242 | | | |
| Cl | -14.874294 | | | |
| F | -24.092526 | | | |
| H | -0.499045 | | | |
| Li | -0.195611 | | | |
| N | -9.760315 | | | |
| Na | -0.174227 | | | |
| O | -15.829829 | | | |
| P | -6.441709 | | | |
| S | -10.063896 | | | |
| Si | -3.747375 | | | |
|---------+------------+----------+----------+--------------------|
| BeH | -1.553504 | 0.053934 | 0.079400 | -15.979980 |
| C2H2 | -12.404798 | 0.588225 | 0.642400 | -33.995396 |
| C2H4 | -13.652947 | 0.838283 | 0.899000 | -38.100407 |
| C2H6 | -14.882446 | 1.069692 | 1.136900 | -42.173979 |
2020-06-26 15:19:33 +02:00
| CH | -6.030335 | 0.122048 | 0.133900 | -7.437258 |
2020-06-12 00:57:41 +02:00
| CH2_1A1 | -6.673470 | 0.266138 | 0.288900 | -14.283148 |
| CH2_3B1 | -6.693049 | 0.285717 | 0.304100 | -11.535254 |
| CH3 | -7.368024 | 0.461647 | 0.490800 | -18.293738 |
| CH3Cl | -22.364720 | 0.584048 | 0.631000 | -29.462716 |
| CH4 | -8.039741 | 0.634319 | 0.670300 | -22.578590 |
| CN | -15.416198 | 0.246642 | 0.288800 | -26.454701 |
| CO | -21.619072 | 0.380002 | 0.413700 | -21.146121 |
| CO2 | -37.626356 | 0.557457 | 0.621400 | -40.124644 |
| CS | -15.713978 | 0.240840 | 0.274000 | -20.808005 |
2020-06-26 15:19:33 +02:00
| Cl2 | -29.811893 | 0.063305 | 0.094000 | -19.261488 |
| ClF | -39.032802 | 0.065982 | 0.100100 | -21.409434 |
| ClO | -30.768878 | 0.064755 | 0.104700 | -25.065634 |
2020-06-12 00:57:41 +02:00
| F2 | -48.218609 | 0.033557 | 0.062200 | -17.973728 |
| H2CO | -22.786343 | 0.549183 | 0.596700 | -29.817652 |
| H2O | -17.163976 | 0.336057 | 0.371900 | -22.492118 |
| H2O2 | -33.026612 | 0.368864 | 0.429400 | -37.986866 |
| H2S | -11.327615 | 0.265628 | 0.292000 | -16.548623 |
| H3COH | -23.990033 | 0.754781 | 0.818700 | -40.109587 |
| H3CSH | -18.166535 | 0.697217 | 0.757000 | -37.514699 |
| HCN | -16.115311 | 0.446710 | 0.496900 | -31.494849 |
| HCO | -22.141199 | 0.403084 | 0.444700 | -26.114492 |
2020-06-26 15:19:33 +02:00
| HCl | -15.530195 | 0.156855 | 0.171000 | -8.875933 |
2020-06-12 00:57:41 +02:00
| HF | -24.793702 | 0.202131 | 0.226100 | -15.040593 |
| HOCl | -31.422422 | 0.219254 | 0.264700 | -28.517956 |
| Li2 | -0.429057 | 0.037834 | 0.038900 | -0.668695 |
| LiF | -24.482639 | 0.194502 | 0.222000 | -17.255080 |
| LiH | -0.779499 | 0.084842 | 0.092430 | -4.761288 |
| N2 | -19.833528 | 0.312898 | 0.364600 | -32.443585 |
| N2H4 | -22.127370 | 0.610560 | 0.699600 | -55.873786 |
| NH | -10.374527 | 0.115167 | 0.133500 | -11.504213 |
| NH2 | -11.016404 | 0.257998 | 0.290400 | -20.332426 |
| NH3 | -11.685797 | 0.428347 | 0.475500 | -29.589211 |
| NO | -25.791744 | 0.201600 | 0.244500 | -26.919908 |
2020-06-26 15:19:33 +02:00
| Na2 | -0.381541 | 0.033088 | 0.026800 | 3.945542 |
| NaCl | -15.184335 | 0.135814 | 0.157400 | -13.545436 |
2020-06-12 00:57:41 +02:00
| O2 | -31.814603 | 0.154945 | 0.192400 | -23.503111 |
| OH | -16.480633 | 0.151759 | 0.170200 | -11.571802 |
| P2 | -13.021089 | 0.137672 | 0.186000 | -30.326571 |
| PH2 | -7.657150 | 0.217351 | 0.244000 | -16.722476 |
| PH3 | -8.285253 | 0.346409 | 0.389000 | -26.726509 |
| S2 | -20.254169 | 0.126376 | 0.164000 | -23.609301 |
2020-06-26 15:19:33 +02:00
| SO | -26.046383 | 0.152658 | 0.200700 | -30.147059 |
| SO2 | -42.025286 | 0.301732 | 0.414400 | -70.700256 |
2020-06-12 00:57:41 +02:00
| Si2 | -7.590140 | 0.095390 | 0.121000 | -16.070463 |
| Si2H6 | -11.269121 | 0.780099 | 0.849000 | -43.236122 |
| SiH2_1A1 | -4.967724 | 0.222259 | 0.243000 | -13.015374 |
| SiH2_3B1 | -4.938176 | 0.192711 | 0.210000 | -10.849330 |
| SiH3 | -5.577455 | 0.332944 | 0.363000 | -18.860405 |
| SiH4 | -6.222332 | 0.478776 | 0.515000 | -22.730902 |
| SiO | -19.836053 | 0.258849 | 0.306700 | -30.026860 |
|---------+------------+----------+----------+--------------------|
| | | | MAD | 24.100605454545455 |
2020-06-08 01:23:18 +02:00
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
**** MAD = 24.10
2020-07-13 02:23:59 +02:00
*** DFT
2020-06-08 01:23:18 +02:00
**** PBE
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: dz-pbe
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.993247 | | | |
| C | -5.417931 | | | |
| Cl | -14.942111 | | | |
| F | -24.188803 | | | |
| H | -0.497466 | | | |
| Li | -0.200657 | | | |
| N | -9.785099 | | | |
| Na | -0.179448 | | | |
| O | -15.896735 | | | |
| P | -6.463474 | | | |
| S | -10.111396 | | | |
| Si | -3.764725 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.561314 | 0.070600 | 0.079400 | -5.522139 |
| C2H2 | -12.471750 | 0.640955 | 0.642400 | -0.906510 |
| C2H4 | -13.725004 | 0.899276 | 0.899000 | 0.173384 |
| C2H6 | -14.956934 | 1.136273 | 1.136900 | -0.393184 |
2020-06-26 15:19:33 +02:00
| CH | -6.049219 | 0.133822 | 0.133900 | -0.049116 |
2020-06-12 00:57:41 +02:00
| CH2_1A1 | -6.693746 | 0.280882 | 0.288900 | -5.031326 |
| CH2_3B1 | -6.725160 | 0.312297 | 0.304100 | 5.143465 |
| CH3 | -7.403645 | 0.493315 | 0.490800 | 1.578365 |
| CH3Cl | -22.481075 | 0.628633 | 0.631000 | -1.485142 |
| CH4 | -8.075706 | 0.667910 | 0.670300 | -1.499859 |
| CN | -15.499625 | 0.296596 | 0.288800 | 4.891804 |
| CO | -21.720791 | 0.406126 | 0.413700 | -4.752941 |
| CO2 | -37.836708 | 0.625309 | 0.621400 | 2.452746 |
| CS | -15.798388 | 0.269061 | 0.274000 | -3.099051 |
2020-06-26 15:19:33 +02:00
| Cl2 | -29.973609 | 0.089386 | 0.094000 | -2.895432 |
| ClF | -39.225356 | 0.094442 | 0.100100 | -3.550567 |
| ClO | -30.943200 | 0.104354 | 0.104700 | -0.217225 |
2020-06-12 00:57:41 +02:00
| F2 | -48.441579 | 0.063973 | 0.062200 | 1.112590 |
| H2CO | -22.906450 | 0.596851 | 0.596700 | 0.094987 |
| H2O | -17.246569 | 0.354901 | 0.371900 | -10.667006 |
| H2O2 | -33.201882 | 0.413480 | 0.429400 | -9.989827 |
| H2S | -11.389498 | 0.283169 | 0.292000 | -5.541528 |
| H3COH | -24.113873 | 0.809342 | 0.818700 | -5.872374 |
| H3CSH | -18.268976 | 0.749784 | 0.757000 | -4.528211 |
| HCN | -16.198534 | 0.498038 | 0.496900 | 0.713833 |
| HCO | -22.262019 | 0.449887 | 0.444700 | 3.254932 |
2020-06-26 15:19:33 +02:00
| HCl | -15.604804 | 0.165226 | 0.171000 | -3.623105 |
2020-06-12 00:57:41 +02:00
| HF | -24.897525 | 0.211255 | 0.226100 | -9.315258 |
| HOCl | -31.590694 | 0.254381 | 0.264700 | -6.475113 |
| Li2 | -0.428519 | 0.027204 | 0.038900 | -7.339044 |
| LiF | -24.593998 | 0.204537 | 0.222000 | -10.958023 |
| LiH | -0.782770 | 0.084646 | 0.092430 | -4.884499 |
| N2 | -19.930500 | 0.360302 | 0.364600 | -2.697095 |
| N2H4 | -22.248305 | 0.688242 | 0.699600 | -7.127549 |
| NH | -10.420288 | 0.137723 | 0.133500 | 2.649862 |
| NH2 | -11.071521 | 0.291489 | 0.290400 | 0.683363 |
| NH3 | -11.743856 | 0.466358 | 0.475500 | -5.736732 |
| NO | -25.930965 | 0.249132 | 0.244500 | 2.906368 |
2020-06-26 15:19:33 +02:00
| Na2 | -0.388094 | 0.029199 | 0.026800 | 1.505153 |
| NaCl | -15.269819 | 0.148259 | 0.157400 | -5.735881 |
2020-06-12 00:57:41 +02:00
| O2 | -31.995301 | 0.201832 | 0.192400 | 5.918906 |
| OH | -16.559378 | 0.165177 | 0.170200 | -3.152207 |
| P2 | -13.108144 | 0.181196 | 0.186000 | -3.014399 |
| PH2 | -7.701329 | 0.242923 | 0.244000 | -0.676083 |
| PH3 | -8.331783 | 0.375910 | 0.389000 | -8.214205 |
| S2 | -20.389615 | 0.166824 | 0.164000 | 1.771909 |
2020-06-26 15:19:33 +02:00
| SO | -26.202316 | 0.194186 | 0.200700 | -4.087746 |
| SO2 | -42.278179 | 0.373314 | 0.414400 | -25.781815 |
2020-06-12 00:57:41 +02:00
| Si2 | -7.652895 | 0.123445 | 0.121000 | 1.533993 |
| Si2H6 | -11.328456 | 0.814207 | 0.849000 | -21.832665 |
| SiH2_1A1 | -4.991833 | 0.232175 | 0.243000 | -6.792524 |
| SiH2_3B1 | -4.967646 | 0.207988 | 0.210000 | -1.262584 |
| SiH3 | -5.606754 | 0.349629 | 0.363000 | -8.390186 |
| SiH4 | -6.248524 | 0.493933 | 0.515000 | -13.219613 |
| SiO | -19.946833 | 0.285373 | 0.306700 | -13.382961 |
|---------+------------+----------+----------+------------|
| | | | | 5.02 |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
2020-06-08 01:23:18 +02:00
***** MAD = 5.02
**** BLYP
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: dz-blyp
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.988064 | | | |
| C | -5.410195 | | | |
| Cl | -14.916694 | | | |
| F | -24.189925 | | | |
| H | -0.495150 | | | |
| Li | -0.196349 | | | |
| N | -9.770509 | | | |
| Na | -0.175409 | | | |
| O | -15.891656 | | | |
| P | -6.435546 | | | |
| S | -10.085757 | | | |
| Si | -3.745381 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.556618 | 0.073404 | 0.079400 | -3.762589 |
| C2H2 | -12.424888 | 0.614199 | 0.642400 | -17.696462 |
| C2H4 | -13.670672 | 0.869683 | 0.899000 | -18.396908 |
| C2H6 | -14.894114 | 1.102825 | 1.136900 | -21.382711 |
2020-06-26 15:19:33 +02:00
| CH | -6.039336 | 0.133992 | 0.133900 | 0.057494 |
2020-06-12 00:57:41 +02:00
| CH2_1A1 | -6.680512 | 0.280018 | 0.288900 | -5.573735 |
| CH2_3B1 | -6.700676 | 0.300181 | 0.304100 | -2.459253 |
| CH3 | -7.378027 | 0.482382 | 0.490800 | -5.282205 |
| CH3Cl | -22.418187 | 0.605849 | 0.631000 | -15.782783 |
| CH4 | -8.046184 | 0.655389 | 0.670300 | -9.356578 |
| CN | -15.461499 | 0.280795 | 0.288800 | -5.022934 |
| CO | -21.691791 | 0.389940 | 0.413700 | -14.909668 |
| CO2 | -37.783235 | 0.589728 | 0.621400 | -19.874348 |
| CS | -15.750022 | 0.254070 | 0.274000 | -12.506389 |
2020-06-26 15:19:33 +02:00
| Cl2 | -29.911351 | 0.077964 | 0.094000 | -10.062795 |
| ClF | -39.192330 | 0.085712 | 0.100100 | -9.028879 |
| ClO | -30.902002 | 0.093652 | 0.104700 | -6.932904 |
2020-06-12 00:57:41 +02:00
| F2 | -48.439704 | 0.059855 | 0.062200 | -1.471341 |
| H2CO | -22.868751 | 0.576600 | 0.596700 | -12.612673 |
| H2O | -17.230950 | 0.348993 | 0.371900 | -14.374084 |
| H2O2 | -33.174732 | 0.401119 | 0.429400 | -17.746395 |
| H2S | -11.356030 | 0.279973 | 0.292000 | -7.547210 |
| H3COH | -24.068207 | 0.785756 | 0.818700 | -20.672837 |
| H3CSH | -18.202429 | 0.725877 | 0.757000 | -19.530185 |
| HCN | -16.157678 | 0.481825 | 0.496900 | -9.459961 |
| HCO | -22.227978 | 0.430977 | 0.444700 | -8.611273 |
2020-06-26 15:19:33 +02:00
| HCl | -15.573480 | 0.161636 | 0.171000 | -5.876015 |
2020-06-12 00:57:41 +02:00
| HF | -24.892357 | 0.207283 | 0.226100 | -11.808019 |
| HOCl | -31.545554 | 0.242054 | 0.264700 | -14.210349 |
| Li2 | -0.422799 | 0.030101 | 0.038900 | -5.521584 |
| LiF | -24.592187 | 0.205913 | 0.222000 | -10.094817 |
| LiH | -0.785101 | 0.093602 | 0.092430 | 0.735479 |
| N2 | -19.893203 | 0.352186 | 0.364600 | -7.790038 |
| N2H4 | -22.195729 | 0.674112 | 0.699600 | -15.994195 |
| NH | -10.404192 | 0.138533 | 0.133500 | 3.158563 |
| NH2 | -11.051687 | 0.290878 | 0.290400 | 0.300194 |
| NH3 | -11.718246 | 0.462287 | 0.475500 | -8.291101 |
| NO | -25.900491 | 0.238326 | 0.244500 | -3.874276 |
2020-06-26 15:19:33 +02:00
| Na2 | -0.382275 | 0.031458 | 0.026800 | 2.922856 |
| NaCl | -15.239428 | 0.147326 | 0.157400 | -6.321734 |
2020-06-12 00:57:41 +02:00
| O2 | -31.970426 | 0.187114 | 0.192400 | -3.317107 |
| OH | -16.550158 | 0.163352 | 0.170200 | -4.296993 |
| P2 | -13.050474 | 0.179383 | 0.186000 | -4.152363 |
| PH2 | -7.672579 | 0.246733 | 0.244000 | 1.715282 |
| PH3 | -8.300701 | 0.379706 | 0.389000 | -5.832266 |
| S2 | -20.325400 | 0.153885 | 0.164000 | -6.346952 |
2020-06-26 15:19:33 +02:00
| SO | -26.160130 | 0.182716 | 0.200700 | -11.284931 |
| SO2 | -42.216285 | 0.347216 | 0.414400 | -42.158747 |
2020-06-12 00:57:41 +02:00
| Si2 | -7.606253 | 0.115492 | 0.121000 | -3.456402 |
| Si2H6 | -11.277898 | 0.816237 | 0.849000 | -20.558971 |
| SiH2_1A1 | -4.974313 | 0.238632 | 0.243000 | -2.740794 |
| SiH2_3B1 | -4.942689 | 0.207008 | 0.210000 | -1.877254 |
| SiH3 | -5.584612 | 0.353781 | 0.363000 | -5.784830 |
| SiH4 | -6.227515 | 0.501534 | 0.515000 | -8.449969 |
| SiO | -19.919708 | 0.282671 | 0.306700 | -15.078155 |
|---------+------------+----------+----------+------------|
| | | | | 9.53 |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
2020-06-08 01:23:18 +02:00
***** MAD = 9.53
**** PBE0
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: dz-pbe0
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.994318 | | | |
| C | -5.421146 | | | |
| Cl | -14.948397 | | | |
| F | -24.189146 | | | |
| H | -0.499431 | | | |
| Li | -0.200948 | | | |
| N | -9.790708 | | | |
| Na | -0.179543 | | | |
| O | -15.897980 | | | |
| P | -6.467798 | | | |
| S | -10.116079 | | | |
| Si | -3.766144 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.563416 | 0.069667 | 0.079400 | -6.107710 |
| C2H2 | -12.469009 | 0.627855 | 0.642400 | -9.126831 |
| C2H4 | -13.729397 | 0.889383 | 0.899000 | -6.034906 |
| C2H6 | -14.969664 | 1.130787 | 1.136900 | -3.835669 |
2020-06-26 15:19:33 +02:00
| CH | -6.051735 | 0.131158 | 0.133900 | -1.720354 |
2020-06-12 00:57:41 +02:00
| CH2_1A1 | -6.697562 | 0.277555 | 0.288900 | -7.119041 |
| CH2_3B1 | -6.730766 | 0.310759 | 0.304100 | 4.178584 |
| CH3 | -7.410762 | 0.491324 | 0.490800 | 0.328793 |
| CH3Cl | -22.489249 | 0.621414 | 0.631000 | -6.015040 |
| CH4 | -8.084052 | 0.665184 | 0.670300 | -3.210638 |
| CN | -15.481772 | 0.269918 | 0.288800 | -11.848704 |
| CO | -21.707474 | 0.388349 | 0.413700 | -15.908271 |
| CO2 | -37.808272 | 0.591167 | 0.621400 | -18.971563 |
| CS | -15.789677 | 0.252453 | 0.274000 | -13.521048 |
2020-06-26 15:19:33 +02:00
| Cl2 | -29.976361 | 0.079568 | 0.094000 | -9.056149 |
| ClF | -39.215130 | 0.077587 | 0.100100 | -14.126921 |
| ClO | -30.930958 | 0.084582 | 0.104700 | -12.624402 |
2020-06-12 00:57:41 +02:00
| F2 | -48.413376 | 0.035084 | 0.062200 | -17.015433 |
| H2CO | -22.896206 | 0.578219 | 0.596700 | -11.597073 |
| H2O | -17.243034 | 0.346193 | 0.371900 | -16.131389 |
| H2O2 | -33.181595 | 0.386774 | 0.429400 | -26.748059 |
| H2S | -11.394289 | 0.279349 | 0.292000 | -7.938658 |
| H3COH | -24.112980 | 0.796131 | 0.818700 | -14.162344 |
| H3CSH | -18.277123 | 0.742176 | 0.757000 | -9.302473 |
| HCN | -16.188403 | 0.477119 | 0.496900 | -12.412831 |
| HCO | -22.247789 | 0.429232 | 0.444700 | -9.706149 |
2020-06-26 15:19:33 +02:00
| HCl | -15.610641 | 0.162814 | 0.171000 | -5.136966 |
2020-06-12 00:57:41 +02:00
| HF | -24.893575 | 0.204998 | 0.226100 | -13.241447 |
| HOCl | -31.582495 | 0.236687 | 0.264700 | -17.578181 |
| Li2 | -0.429515 | 0.027619 | 0.038900 | -7.079069 |
| LiF | -24.584862 | 0.194768 | 0.222000 | -17.088359 |
| LiH | -0.783495 | 0.083116 | 0.092430 | -5.844810 |
| N2 | -19.915794 | 0.334378 | 0.364600 | -18.964545 |
| N2H4 | -22.245726 | 0.666587 | 0.699600 | -20.715792 |
| NH | -10.422715 | 0.132576 | 0.133500 | -0.579621 |
| NH2 | -11.073067 | 0.283498 | 0.290400 | -4.331116 |
| NH3 | -11.745934 | 0.456934 | 0.475500 | -11.650536 |
| NO | -25.910568 | 0.221880 | 0.244500 | -14.194094 |
2020-06-26 15:19:33 +02:00
| Na2 | -0.388297 | 0.029211 | 0.026800 | 1.512975 |
| NaCl | -15.275186 | 0.147246 | 0.157400 | -6.371465 |
2020-06-12 00:57:41 +02:00
| O2 | -31.969016 | 0.173056 | 0.192400 | -12.138469 |
| OH | -16.557417 | 0.160007 | 0.170200 | -6.396441 |
| P2 | -13.099744 | 0.164149 | 0.186000 | -13.711721 |
| PH2 | -7.705875 | 0.239216 | 0.244000 | -3.002098 |
| PH3 | -8.337411 | 0.371321 | 0.389000 | -11.093813 |
| S2 | -20.385501 | 0.153343 | 0.164000 | -6.687206 |
2020-06-26 15:19:33 +02:00
| SO | -26.187489 | 0.173431 | 0.200700 | -17.111743 |
| SO2 | -42.244171 | 0.332133 | 0.414400 | -51.623428 |
2020-06-12 00:57:41 +02:00
| Si2 | -7.648771 | 0.116482 | 0.121000 | -2.835333 |
| Si2H6 | -11.344420 | 0.815547 | 0.849000 | -20.992322 |
| SiH2_1A1 | -4.995147 | 0.230141 | 0.243000 | -8.069434 |
| SiH2_3B1 | -4.972367 | 0.207361 | 0.210000 | -1.655782 |
| SiH3 | -5.614139 | 0.349702 | 0.363000 | -8.344468 |
| SiH4 | -6.258532 | 0.494664 | 0.515000 | -12.760999 |
| SiO | -19.928931 | 0.264807 | 0.306700 | -26.288172 |
|---------+------------+----------+----------+------------|
| | | | | 11.20 |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
2020-06-08 01:23:18 +02:00
***** MAD = 11.20
**** B3LYP
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: dz-b3lyp
2020-06-08 01:23:18 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.998136 | | | |
| C | -5.431412 | | | |
| Cl | -14.958096 | | | |
| F | -24.222499 | | | |
| H | -0.500253 | | | |
| Li | -0.200391 | | | |
| N | -9.799156 | | | |
| Na | -0.179112 | | | |
| O | -15.920208 | | | |
| P | -6.464518 | | | |
| S | -10.120165 | | | |
| Si | -3.766224 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.571692 | 0.073303 | 0.079400 | -3.825922 |
| C2H2 | -12.477544 | 0.614215 | 0.642400 | -17.686218 |
| C2H4 | -13.739894 | 0.876060 | 0.899000 | -14.395056 |
| C2H6 | -14.980872 | 1.116533 | 1.136900 | -12.780420 |
2020-06-26 15:19:33 +02:00
| CH | -6.065520 | 0.133856 | 0.133900 | -0.027889 |
2020-06-08 01:23:18 +02:00
| CH2_1A1 | -6.714134 | 0.282217 | 0.288900 | -4.193516 |
| CH2_3B1 | -6.735275 | 0.303358 | 0.304100 | -0.465871 |
| CH3 | -7.419748 | 0.487578 | 0.490800 | -2.021549 |
| CH3Cl | -22.501275 | 0.611009 | 0.631000 | -12.544429 |
| CH4 | -8.095463 | 0.663040 | 0.670300 | -4.555422 |
| CN | -15.494947 | 0.264379 | 0.288800 | -15.324218 |
| CO | -21.734424 | 0.382804 | 0.413700 | -19.387516 |
| CO2 | -37.847080 | 0.575252 | 0.621400 | -28.958440 |
| CS | -15.797931 | 0.246354 | 0.274000 | -17.348432 |
2020-06-26 15:19:33 +02:00
| Cl2 | -29.990079 | 0.073886 | 0.094000 | -12.621473 |
| ClF | -39.257406 | 0.076811 | 0.100100 | -14.613891 |
| ClO | -30.960845 | 0.082540 | 0.104700 | -13.905499 |
2020-06-08 01:23:18 +02:00
| F2 | -48.486531 | 0.041533 | 0.062200 | -12.968601 |
| H2CO | -22.924738 | 0.572612 | 0.596700 | -15.115297 |
| H2O | -17.269507 | 0.348793 | 0.371900 | -14.499605 |
| H2O2 | -33.231658 | 0.390736 | 0.429400 | -24.261910 |
| H2S | -11.402655 | 0.281985 | 0.292000 | -6.284520 |
| H3COH | -24.142533 | 0.789903 | 0.818700 | -18.070330 |
| H3CSH | -18.285654 | 0.733067 | 0.757000 | -15.018499 |
| HCN | -16.204026 | 0.473206 | 0.496900 | -14.868506 |
| HCO | -22.274671 | 0.422798 | 0.444700 | -13.743833 |
2020-06-26 15:19:33 +02:00
| HCl | -15.620958 | 0.162609 | 0.171000 | -5.265529 |
2020-06-08 01:23:18 +02:00
| HF | -24.929058 | 0.206307 | 0.226100 | -12.420602 |
| HOCl | -31.613929 | 0.235372 | 0.264700 | -18.403511 |
| Li2 | -0.432168 | 0.031385 | 0.038900 | -4.716027 |
| LiF | -24.624234 | 0.201344 | 0.222000 | -12.962157 |
| LiH | -0.794310 | 0.093666 | 0.092430 | 0.775841 |
| N2 | -19.935745 | 0.337433 | 0.364600 | -17.047592 |
| N2H4 | -22.269483 | 0.670161 | 0.699600 | -18.473055 |
| NH | -10.435276 | 0.135868 | 0.133500 | 1.485985 |
| NH2 | -11.088339 | 0.288679 | 0.290400 | -1.080166 |
| NH3 | -11.762250 | 0.462337 | 0.475500 | -8.259916 |
| NO | -25.941999 | 0.222635 | 0.244500 | -13.720627 |
2020-06-26 15:19:33 +02:00
| Na2 | -0.390663 | 0.032439 | 0.026800 | 3.538531 |
| NaCl | -15.286310 | 0.149102 | 0.157400 | -5.207230 |
2020-06-08 01:23:18 +02:00
| O2 | -32.011133 | 0.170717 | 0.192400 | -13.606397 |
| OH | -16.582737 | 0.162277 | 0.170200 | -4.971952 |
| P2 | -13.098680 | 0.169644 | 0.186000 | -10.263348 |
| PH2 | -7.712417 | 0.247394 | 0.244000 | 2.129876 |
| PH3 | -8.347350 | 0.382075 | 0.389000 | -4.345558 |
| S2 | -20.387748 | 0.147418 | 0.164000 | -10.405389 |
2020-06-26 15:19:33 +02:00
| SO | -26.211855 | 0.171481 | 0.200700 | -18.335010 |
| SO2 | -42.286626 | 0.326044 | 0.414400 | -55.444250 |
2020-06-08 01:23:18 +02:00
| Si2 | -7.645154 | 0.112706 | 0.121000 | -5.204294 |
| Si2H6 | -11.364090 | 0.830127 | 0.849000 | -11.842896 |
| SiH2_1A1 | -5.007363 | 0.240635 | 0.243000 | -1.484352 |
| SiH2_3B1 | -4.976415 | 0.209686 | 0.210000 | -0.196828 |
| SiH3 | -5.625722 | 0.358740 | 0.363000 | -2.673003 |
| SiH4 | -6.276243 | 0.509010 | 0.515000 | -3.759095 |
| SiO | -19.957807 | 0.271375 | 0.306700 | -22.166550 |
|---------+------------+----------+----------+------------|
| | | | | 11.27 |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
***** MAD = 11.27
2020-07-13 02:23:59 +02:00
*** $\mu=0$
2020-06-08 01:23:18 +02:00
**** CIPSI
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: dz-cipsi-0.00
2020-07-13 02:23:59 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+------------+------|
| Be | -0.993248 | | | | 7 |
| C | -5.415055 | | | | 6 |
| Cl | -14.939962 | | | | 37 |
| F | -24.186526 | | | | 39 |
| H | -0.497467 | | | | 1 |
| Li | -0.200658 | | | | 1 |
| N | -9.781514 | | | | 9 |
| Na | -0.022632 | | | | 1 |
| O | -15.892648 | | | | 20 |
| P | -6.462366 | | | | 5 |
| S | -10.108549 | | | | 19 |
| Si | -3.762685 | | | | 7 |
|---------+------------+----------+----------+------------+------|
| BeH | -1.558892 | 0.068177 | 0.079400 | -7.042813 | 7 |
| C2H2 | -12.471755 | 0.646709 | 0.642400 | 2.704245 | 7 |
| C2H4 | -13.725077 | 0.905097 | 0.899000 | 3.826163 | 5 |
| C2H6 | -14.956921 | 1.142007 | 1.136900 | 3.204438 | 5 |
| CH | -6.046751 | 0.134228 | 0.133900 | 0.205939 | 6 |
| CH2_1A1 | -6.693763 | 0.283774 | 0.288900 | -3.216921 | 7 |
| CH2_3B1 | -6.717840 | 0.307850 | 0.304100 | 2.352985 | 6 |
| CH3 | -7.400854 | 0.493396 | 0.490800 | 1.629309 | 6 |
| CH3Cl | -22.481099 | 0.633680 | 0.631000 | 1.681825 | 5 |
| CH4 | -8.076189 | 0.671265 | 0.670300 | 0.605321 | 5 |
| CN | -15.442585 | 0.246016 | 0.288800 | -26.847116 | 163 |
| CO | -21.720796 | 0.413093 | 0.413700 | -0.381048 | 5 |
| CO2 | -37.836720 | 0.636369 | 0.621400 | 9.393025 | 5 |
| CS | -15.798392 | 0.274788 | 0.274000 | 0.494574 | 5 |
| Cl2 | -29.973622 | 0.093699 | 0.094000 | -0.189045 | 5 |
| ClF | -39.225341 | 0.098854 | 0.100100 | -0.782028 | 7 |
| ClO | -30.939725 | 0.107115 | 0.104700 | 1.515226 | 37 |
| F2 | -48.441597 | 0.068546 | 0.062200 | 3.982102 | 5 |
| H2CO | -22.906458 | 0.603820 | 0.596700 | 4.468077 | 5 |
| H2O | -17.246706 | 0.359123 | 0.371900 | -8.017457 | 5 |
| H2O2 | -33.202083 | 0.421852 | 0.429400 | -4.736392 | 5 |
| H2S | -11.389764 | 0.286281 | 0.292000 | -3.588781 | 5 |
| H3COH | -24.114576 | 0.817003 | 0.818700 | -1.064732 | 5 |
| H3CSH | -18.268126 | 0.754653 | 0.757000 | -1.473010 | 5 |
| HCN | -16.198541 | 0.504504 | 0.496900 | 4.771874 | 5 |
| HCO | -22.259685 | 0.454514 | 0.444700 | 6.158611 | 5 |
| HCl | -15.604810 | 0.167381 | 0.171000 | -2.271269 | 5 |
| HF | -24.897718 | 0.213725 | 0.226100 | -7.765617 | 5 |
| HOCl | -31.590638 | 0.260560 | 0.264700 | -2.597620 | 5 |
| Li2 | -0.428520 | 0.027205 | 0.038900 | -7.338974 | 5 |
| LiF | -24.594032 | 0.206849 | 0.222000 | -9.507551 | 5 |
| LiH | -0.782772 | 0.084647 | 0.092430 | -4.883785 | 5 |
| N2 | -19.930508 | 0.367480 | 0.364600 | 1.807460 | 5 |
| N2H4 | -22.248736 | 0.695840 | 0.699600 | -2.359744 | 5 |
| NH | -10.415376 | 0.136395 | 0.133500 | 1.816514 | 9 |
| NH2 | -11.068741 | 0.292293 | 0.290400 | 1.187657 | 7 |
| NH3 | -11.744362 | 0.470447 | 0.475500 | -3.170923 | 5 |
| NO | -25.928710 | 0.254548 | 0.244500 | 6.305391 | 7 |
| Na2 | -0.388095 | 0.342830 | 0.026800 | 198.312096 | 5 |
| NaCl | -15.269817 | 0.307223 | 0.157400 | 94.015154 | 5 |
| O2 | -31.991062 | 0.205765 | 0.192400 | 8.386935 | 5 |
| OH | -16.556890 | 0.166774 | 0.170200 | -2.149705 | 35 |
| P2 | -13.108145 | 0.183412 | 0.186000 | -1.623726 | 5 |
| PH2 | -7.698618 | 0.241318 | 0.244000 | -1.683255 | 7 |
| PH3 | -8.331879 | 0.377111 | 0.389000 | -7.460633 | 5 |
| S2 | -20.387698 | 0.170601 | 0.164000 | 4.142107 | 5 |
| SO | -26.199468 | 0.198271 | 0.200700 | -1.524245 | 5 |
| SO2 | -42.278211 | 0.384366 | 0.414400 | -18.846905 | 5 |
| Si2 | -7.650866 | 0.125495 | 0.121000 | 2.820832 | 100 |
| Si2H6 | -11.327698 | 0.817524 | 0.849000 | -19.751344 | 5 |
| SiH2_1A1 | -4.991820 | 0.234201 | 0.243000 | -5.521651 | 5 |
| SiH2_3B1 | -4.962913 | 0.205294 | 0.210000 | -2.953238 | 5 |
| SiH3 | -5.603913 | 0.348826 | 0.363000 | -8.894184 | 5 |
| SiH4 | -6.249393 | 0.496839 | 0.515000 | -11.396495 | 5 |
| SiO | -19.946839 | 0.291505 | 0.306700 | -9.534924 | 5 |
|---------+------------+----------+----------+------------+------|
| | | | MAD | 10.08 | |
2020-06-12 00:57:41 +02:00
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
2020-06-08 01:23:18 +02:00
***** MAD = 10.08
**** QMC with Jastrow
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: dz-dmc-0.00
2020-07-13 02:23:59 +02:00
| | Total E | Delta E | | | Reference | Error | | Ndet |
| | Hartree | Hartree | | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+------------+----------+------|
| Be | -0.998195 | 0.000084 | 0.000000 | 0.000119 | | | | 7 |
| C | -5.416566 | 0.000150 | 0.000000 | 0.000213 | | | | 6 |
| Cl | -14.941245 | 0.000447 | 0.000000 | 0.000632 | | | | 37 |
| F | -24.189403 | 0.000284 | 0.000000 | 0.000401 | | | | 39 |
| H | -0.500022 | 0.000016 | 0.000000 | 0.000023 | | | | 1 |
| Li | -0.196328 | 0.000010 | 0.000000 | 0.000015 | | | | 1 |
| N | -9.788652 | 0.000184 | 0.000000 | 0.000261 | | | | 9 |
| Na | -0.182137 | 0.000007 | 0.000000 | 0.000009 | | | | 1 |
| O | -15.893004 | 0.000249 | 0.000000 | 0.000351 | | | | 20 |
| P | -6.462677 | 0.000178 | 0.000000 | 0.000251 | | | | 5 |
| S | -10.109875 | 0.000259 | 0.000000 | 0.000367 | | | | 19 |
| Si | -3.758652 | 0.000155 | 0.000000 | 0.000219 | | | | 7 |
|---------+------------+----------+----------+----------+-----------+------------+----------+------|
| BeH | -1.577113 | 0.000136 | 0.078896 | 0.000161 | 0.079400 | -0.316081 | 0.101037 | 7 |
| C2H2 | -12.484306 | 0.000544 | 0.651129 | 0.000622 | 0.642400 | 5.477726 | 0.390311 | 7 |
| C2H4 | -13.738603 | 0.000925 | 0.905381 | 0.000975 | 0.899000 | 4.004129 | 0.611816 | 5 |
| C2H6 | -14.980663 | 0.000903 | 1.147396 | 0.000957 | 1.136900 | 6.586444 | 0.600403 | 5 |
| CH | -6.049161 | 0.000205 | 0.132572 | 0.000255 | 0.133900 | -0.833098 | 0.160006 | 6 |
| CH2_1A1 | -6.702902 | 0.000274 | 0.286291 | 0.000314 | 0.288900 | -1.637004 | 0.197212 | 7 |
| CH2_3B1 | -6.725283 | 0.000288 | 0.308672 | 0.000326 | 0.304100 | 2.868731 | 0.204805 | 6 |
| CH3 | -7.411669 | 0.000364 | 0.495036 | 0.000397 | 0.490800 | 2.657913 | 0.249214 | 6 |
| CH3Cl | -22.490031 | 0.000909 | 0.632153 | 0.001025 | 0.631000 | 0.723298 | 0.643303 | 5 |
| CH4 | -8.092553 | 0.000363 | 0.675897 | 0.000399 | 0.670300 | 3.511964 | 0.250151 | 5 |
| CN | -15.440439 | 0.000769 | 0.235221 | 0.000805 | 0.288800 | -33.621405 | 0.505013 | 163 |
| CO | -21.720503 | 0.000492 | 0.410932 | 0.000571 | 0.413700 | -1.736715 | 0.358251 | 5 |
| CO2 | -37.823903 | 0.000944 | 0.621328 | 0.001078 | 0.621400 | -0.045019 | 0.676306 | 5 |
| CS | -15.791740 | 0.000480 | 0.265299 | 0.000566 | 0.274000 | -5.460020 | 0.354871 | 5 |
| Cl2 | -29.971055 | 0.000733 | 0.088565 | 0.001156 | 0.094000 | -3.410271 | 0.725335 | 5 |
| ClF | -39.218604 | 0.000684 | 0.087957 | 0.000865 | 0.100100 | -7.620100 | 0.542541 | 7 |
| ClO | -30.923695 | 0.000772 | 0.089446 | 0.000926 | 0.104700 | -9.572074 | 0.580869 | 37 |
| F2 | -48.422635 | 0.000687 | 0.043830 | 0.000891 | 0.062200 | -11.527266 | 0.559416 | 5 |
| H2CO | -22.906324 | 0.000575 | 0.596709 | 0.000645 | 0.596700 | 0.005546 | 0.404853 | 5 |
| H2O | -17.253507 | 0.000320 | 0.360458 | 0.000406 | 0.371900 | -7.179990 | 0.254913 | 5 |
| H2O2 | -33.193945 | 0.000760 | 0.407892 | 0.000909 | 0.429400 | -13.496719 | 0.570445 | 5 |
| H2S | -11.395515 | 0.000391 | 0.285594 | 0.000471 | 0.292000 | -4.019632 | 0.295274 | 5 |
| H3COH | -24.125862 | 0.000882 | 0.816201 | 0.000931 | 0.818700 | -1.567895 | 0.584320 | 5 |
| H3CSH | -18.279519 | 0.000852 | 0.752988 | 0.000905 | 0.757000 | -2.517762 | 0.568093 | 5 |
| HCN | -16.202249 | 0.000494 | 0.497008 | 0.000549 | 0.496900 | 0.067993 | 0.344280 | 5 |
| HCO | -22.250594 | 0.000512 | 0.441001 | 0.000589 | 0.444700 | -2.321031 | 0.369470 | 5 |
| HCl | -15.610321 | 0.000350 | 0.169054 | 0.000568 | 0.171000 | -1.221384 | 0.356469 | 5 |
| HF | -24.906363 | 0.000324 | 0.216938 | 0.000431 | 0.226100 | -5.749100 | 0.270501 | 5 |
| HOCl | -31.585137 | 0.000768 | 0.250865 | 0.000922 | 0.264700 | -8.681338 | 0.578818 | 5 |
| Li2 | -0.427804 | 0.000071 | 0.035147 | 0.000074 | 0.038900 | -2.354765 | 0.046550 | 5 |
| LiF | -24.605221 | 0.000310 | 0.219490 | 0.000421 | 0.222000 | -1.575114 | 0.263918 | 5 |
| LiH | -0.787749 | 0.000088 | 0.091399 | 0.000090 | 0.092430 | -0.647208 | 0.056310 | 5 |
| N2 | -19.929286 | 0.000488 | 0.351981 | 0.000612 | 0.364600 | -7.918621 | 0.383837 | 5 |
| N2H4 | -22.255566 | 0.000807 | 0.678171 | 0.000890 | 0.699600 | -13.446931 | 0.558545 | 5 |
| NH | -10.417335 | 0.000285 | 0.128660 | 0.000340 | 0.133500 | -3.037172 | 0.213334 | 9 |
| NH2 | -11.073037 | 0.000360 | 0.284340 | 0.000406 | 0.290400 | -3.802616 | 0.254907 | 7 |
| NH3 | -11.755990 | 0.000357 | 0.467270 | 0.000404 | 0.475500 | -5.164547 | 0.253765 | 5 |
| NO | -25.910819 | 0.000562 | 0.229162 | 0.000642 | 0.244500 | -9.624630 | 0.402589 | 7 |
| Na2 | -0.391093 | 0.000083 | 0.026819 | 0.000084 | 0.026800 | 0.011832 | 0.052871 | 5 |
| NaCl | -15.281629 | 0.001813 | 0.158247 | 0.001867 | 0.157400 | 0.531810 | 1.171665 | 5 |
| O2 | -31.963853 | 0.000612 | 0.177845 | 0.000788 | 0.192400 | -9.133606 | 0.494573 | 5 |
| OH | -16.557094 | 0.000387 | 0.164067 | 0.000460 | 0.170200 | -3.848291 | 0.288670 | 35 |
| P2 | -13.098382 | 0.000513 | 0.173028 | 0.000624 | 0.186000 | -8.140314 | 0.391593 | 5 |
| PH2 | -7.702709 | 0.000369 | 0.239987 | 0.000411 | 0.244000 | -2.518477 | 0.257688 | 7 |
| PH3 | -8.340354 | 0.000340 | 0.377610 | 0.000386 | 0.389000 | -7.147537 | 0.242474 | 5 |
| S2 | -20.373926 | 0.000571 | 0.154175 | 0.000772 | 0.164000 | -6.165346 | 0.484156 | 5 |
| SO | -26.189928 | 0.000678 | 0.187048 | 0.000767 | 0.200700 | -8.566730 | 0.481488 | 5 |
| SO2 | -42.273462 | 0.001058 | 0.377578 | 0.001198 | 0.414400 | -23.106075 | 0.751574 | 5 |
| Si2 | -7.634251 | 0.000566 | 0.116946 | 0.000645 | 0.121000 | -2.543810 | 0.404815 | 100 |
| Si2H6 | -11.363920 | 0.000935 | 0.846480 | 0.000990 | 0.849000 | -1.581144 | 0.621155 | 5 |
| SiH2_1A1 | -4.999943 | 0.000386 | 0.241246 | 0.000417 | 0.243000 | -1.100808 | 0.261969 | 5 |
| SiH2_3B1 | -4.969816 | 0.000301 | 0.211119 | 0.000340 | 0.210000 | 0.701938 | 0.213489 | 5 |
| SiH3 | -5.619327 | 0.000390 | 0.360608 | 0.000423 | 0.363000 | -1.501146 | 0.265239 | 5 |
| SiH4 | -6.273338 | 0.000423 | 0.514596 | 0.000455 | 0.515000 | -0.253598 | 0.285436 | 5 |
| SiO | -19.948829 | 0.000429 | 0.297172 | 0.000520 | 0.306700 | -5.978694 | 0.326196 | 5 |
|---------+------------+----------+----------+----------+-----------+------------+----------+------|
| | | | | | | 5.07 | 0.44 | |
2020-06-12 00:57:41 +02:00
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8= '(org-sbe "maderrformula" (data @5$8..@>>$8) )
2020-06-08 01:23:18 +02:00
***** MAD = 5.07 +/- 0.44
2020-07-13 02:23:59 +02:00
*** $\mu=1/4$
2020-06-08 01:23:18 +02:00
**** CIPSI
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: dz-cipsi-0.25
2020-07-13 02:23:59 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+------------+------|
| Be | -0.990898 | | | | 12 |
| C | -5.418170 | | | | 7 |
| Cl | -14.937611 | | | | 11 |
| F | -24.188208 | | | | 8 |
| H | -0.498899 | | | | 1 |
| Li | -0.198788 | | | | 1 |
| N | -9.786270 | | | | 9 |
| Na | -0.176097 | | | | 1 |
| O | -15.894795 | | | | 6 |
| P | -6.461580 | | | | 41 |
| S | -10.106026 | | | | 6 |
| Si | -3.759767 | | | | 35 |
|---------+------------+----------+----------+------------+------|
| BeH | -1.558909 | 0.069111 | 0.079400 | -6.456475 | 7 |
| C2H2 | -12.471698 | 0.637560 | 0.642400 | -3.037220 | 198 |
| C2H4 | -13.726706 | 0.894768 | 0.899000 | -2.655519 | 385 |
| C2H6 | -14.962823 | 1.133087 | 1.136900 | -2.392704 | 2916 |
| CH | -6.046905 | 0.129835 | 0.133900 | -2.550684 | 7 |
| CH2_1A1 | -6.693768 | 0.277799 | 0.288900 | -6.966033 | 8 |
| CH2_3B1 | -6.720192 | 0.304223 | 0.304100 | 0.077471 | 6 |
| CH3 | -7.402377 | 0.487509 | 0.490800 | -2.065178 | 26 |
| CH3Cl | -22.479630 | 0.627151 | 0.631000 | -2.415124 | 1601 |
| CH4 | -8.077764 | 0.663997 | 0.670300 | -3.955332 | 95 |
| CN | -15.489681 | 0.285241 | 0.288800 | -2.233465 | 171 |
| CO | -21.724108 | 0.411144 | 0.413700 | -1.604169 | 51 |
| CO2 | -37.837557 | 0.629798 | 0.621400 | 5.269703 | 184 |
| CS | -15.789705 | 0.265510 | 0.274000 | -5.327873 | 414 |
| Cl2 | -29.964137 | 0.088916 | 0.094000 | -3.190568 | 394 |
| ClF | -39.223298 | 0.097479 | 0.100100 | -1.644539 | 20 |
| ClO | -30.934485 | 0.102079 | 0.104700 | -1.644598 | 101 |
| F2 | -48.443178 | 0.066763 | 0.062200 | 2.863228 | 8 |
| H2CO | -22.908464 | 0.597700 | 0.596700 | 0.627571 | 193 |
| H2O | -17.249751 | 0.357158 | 0.371900 | -9.250928 | 8 |
| H2O2 | -33.205714 | 0.418325 | 0.429400 | -6.949513 | 23 |
| H2S | -11.384757 | 0.280933 | 0.292000 | -6.944801 | 150 |
| H3COH | -24.120733 | 0.812171 | 0.818700 | -4.097129 | 1684 |
| H3CSH | -18.266078 | 0.746285 | 0.757000 | -6.723789 | 3354 |
| HCN | -16.198560 | 0.495220 | 0.496900 | -1.054027 | 200 |
| HCO | -22.261161 | 0.449297 | 0.444700 | 2.884545 | 311 |
| HCl | -15.601020 | 0.164510 | 0.171000 | -4.072465 | 42 |
| HF | -24.900836 | 0.213729 | 0.226100 | -7.763223 | 10 |
| HOCl | -31.588728 | 0.257423 | 0.264700 | -4.566233 | 422 |
| Li2 | -0.427271 | 0.029694 | 0.038900 | -5.776626 | 11 |
| LiF | -24.598963 | 0.211967 | 0.222000 | -6.295769 | 9 |
| LiH | -0.784367 | 0.086680 | 0.092430 | -3.608453 | 5 |
| N2 | -19.931576 | 0.359035 | 0.364600 | -3.491877 | 48 |
| N2H4 | -22.254132 | 0.685994 | 0.699600 | -8.537908 | 3322 |
| NH | -10.417015 | 0.131845 | 0.133500 | -1.038490 | 7 |
| NH2 | -11.069643 | 0.285574 | 0.290400 | -3.028271 | 14 |
| NH3 | -11.746153 | 0.463185 | 0.475500 | -7.728019 | 9 |
| NO | -25.930468 | 0.249403 | 0.244500 | 3.076957 | 18 |
| Na2 | -0.384111 | 0.031918 | 0.026800 | 3.211375 | 23 |
| NaCl | -15.267390 | 0.153682 | 0.157400 | -2.332817 | 92 |
| O2 | -31.992300 | 0.202710 | 0.192400 | 6.469744 | 15 |
| OH | -16.558997 | 0.165303 | 0.170200 | -3.072822 | 13 |
| P2 | -13.090532 | 0.167372 | 0.186000 | -11.689277 | 804 |
| PH2 | -7.693593 | 0.234214 | 0.244000 | -6.140965 | 105 |
| PH3 | -8.326289 | 0.368010 | 0.389000 | -13.171175 | 394 |
| S2 | -20.373301 | 0.161249 | 0.164000 | -1.726247 | 1098 |
| SO | -26.195430 | 0.194609 | 0.200700 | -3.822324 | 254 |
| SO2 | -42.274650 | 0.379035 | 0.414400 | -22.191981 | 1604 |
| Si2 | -7.628879 | 0.109345 | 0.121000 | -7.313897 | 1389 |
| Si2H6 | -11.325316 | 0.812385 | 0.849000 | -22.976204 | 6367 |
| SiH2_1A1 | -4.987179 | 0.229613 | 0.243000 | -8.400549 | 148 |
| SiH2_3B1 | -4.960986 | 0.203420 | 0.210000 | -4.129318 | 113 |
| SiH3 | -5.602453 | 0.345988 | 0.363000 | -10.675270 | 290 |
| SiH4 | -6.248122 | 0.492757 | 0.515000 | -13.957637 | 765 |
| SiO | -19.945329 | 0.290767 | 0.306700 | -9.998336 | 307 |
|---------+------------+----------+----------+------------+------|
| | | | MAD | 5.55 | |
2020-06-12 00:57:41 +02:00
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
2020-06-08 01:23:18 +02:00
***** MAD = 5.55
**** QMC with Jastrow
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: dz-dmc-0.25
2020-07-13 02:23:59 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|---------+------------+ ----------+----------+ ----------+-----------+ ------------+----------+ ------+
| Be | -1.000950 | 0.000077 | 0.000000 | 0.000109 | | | | 12 |
| C | -5.418125 | 0.000127 | 0.000000 | 0.000180 | | | | 7 |
| Cl | -14.941712 | 0.000114 | 0.000000 | 0.000162 | | | | 11 |
| F | -24.188728 | 0.000285 | 0.000000 | 0.000403 | | | | 8 |
| H | -0.499992 | 0.000020 | 0.000000 | 0.000029 | | | | 1 |
| Li | -0.196329 | 0.000015 | 0.000000 | 0.000021 | | | | 1 |
| N | -9.788667 | 0.000111 | 0.000000 | 0.000157 | | | | 9 |
| Na | -0.182037 | 0.000024 | 0.000000 | 0.000033 | | | | 1 |
| O | -15.892785 | 0.000180 | 0.000000 | 0.000254 | | | | 6 |
| P | -6.464300 | 0.000138 | 0.000000 | 0.000195 | | | | 41 |
| S | -10.109068 | 0.000153 | 0.000000 | 0.000217 | | | | 6 |
| Si | -3.759874 | 0.000098 | 0.000000 | 0.000139 | | | | 35 |
|---------+------------+ ----------+----------+ ----------+-----------+ ------------+----------+ ------+
| BeH | -1.577971 | 0.000128 | 0.077029 | 0.000151 | 0.079400 | -1.487643 | 0.094552 | 7 |
| C2H2 | -12.486730 | 0.000669 | 0.650496 | 0.000716 | 0.642400 | 5.080370 | 0.449548 | 198 |
| C2H4 | -13.741231 | 0.000683 | 0.905014 | 0.000733 | 0.899000 | 3.773550 | 0.460116 | 385 |
| C2H6 | -14.980526 | 0.000464 | 1.144325 | 0.000543 | 1.136900 | 4.659101 | 0.340885 | 2916 |
| CH | -6.049806 | 0.000150 | 0.131689 | 0.000197 | 0.133900 | -1.387389 | 0.123828 | 7 |
| CH2_1A1 | -6.705096 | 0.000214 | 0.286988 | 0.000252 | 0.288900 | -1.200013 | 0.158314 | 8 |
| CH2_3B1 | -6.725226 | 0.000143 | 0.307118 | 0.000196 | 0.304100 | 1.893573 | 0.122759 | 6 |
| CH3 | -7.412609 | 0.000358 | 0.494508 | 0.000385 | 0.490800 | 2.326982 | 0.241282 | 26 |
| CH3Cl | -22.492399 | 0.000748 | 0.632586 | 0.000770 | 0.631000 | 0.995103 | 0.483283 | 1601 |
| CH4 | -8.093244 | 0.000174 | 0.675152 | 0.000231 | 0.670300 | 3.044423 | 0.144710 | 95 |
| CN | -15.490160 | 0.000308 | 0.283368 | 0.000351 | 0.288800 | -3.408539 | 0.220358 | 171 |
| CO | -21.723377 | 0.000665 | 0.412467 | 0.000700 | 0.413700 | -0.773921 | 0.439229 | 51 |
| CO2 | -37.822849 | 0.000494 | 0.619154 | 0.000624 | 0.621400 | -1.409325 | 0.391315 | 184 |
| CS | -15.796844 | 0.000377 | 0.269651 | 0.000426 | 0.274000 | -2.728813 | 0.267315 | 414 |
| Cl2 | -29.973351 | 0.000494 | 0.089927 | 0.000545 | 0.094000 | -2.555890 | 0.341684 | 394 |
| ClF | -39.219049 | 0.000920 | 0.088609 | 0.000970 | 0.100100 | -7.210469 | 0.608396 | 20 |
| ClO | -30.924581 | 0.000543 | 0.090083 | 0.000583 | 0.104700 | -9.172141 | 0.366117 | 101 |
| F2 | -48.421969 | 0.000420 | 0.044513 | 0.000708 | 0.062200 | -11.098678 | 0.444069 | 8 |
| H2CO | -22.906726 | 0.000603 | 0.595833 | 0.000643 | 0.596700 | -0.544331 | 0.403588 | 193 |
| H2O | -17.253825 | 0.000305 | 0.361056 | 0.000356 | 0.371900 | -6.804531 | 0.223570 | 8 |
| H2O2 | -33.192631 | 0.000246 | 0.407077 | 0.000437 | 0.429400 | -14.008183 | 0.274326 | 23 |
| H2S | -11.397763 | 0.000419 | 0.288711 | 0.000448 | 0.292000 | -2.063710 | 0.281350 | 150 |
| H3COH | -24.124458 | 0.000636 | 0.813580 | 0.000678 | 0.818700 | -3.212607 | 0.425360 | 1684 |
| H3CSH | -18.283433 | 0.000546 | 0.756272 | 0.000587 | 0.757000 | -0.456731 | 0.368206 | 3354 |
| HCN | -16.204158 | 0.000579 | 0.497375 | 0.000603 | 0.496900 | 0.297906 | 0.378384 | 200 |
| HCO | -22.253647 | 0.000678 | 0.442745 | 0.000713 | 0.444700 | -1.226619 | 0.447521 | 311 |
| HCl | -15.611220 | 0.000442 | 0.169515 | 0.000457 | 0.171000 | -0.931623 | 0.287064 | 42 |
| HF | -24.906153 | 0.000593 | 0.217433 | 0.000658 | 0.226100 | -5.438329 | 0.412875 | 10 |
| HOCl | -31.587513 | 0.000397 | 0.253023 | 0.000451 | 0.264700 | -7.327206 | 0.282720 | 422 |
| Li2 | -0.430261 | 0.000053 | 0.037603 | 0.000061 | 0.038900 | -0.814136 | 0.038053 | 11 |
| LiF | -24.604507 | 0.000693 | 0.219450 | 0.000749 | 0.222000 | -1.599960 | 0.470022 | 9 |
| LiH | -0.787972 | 0.000110 | 0.091651 | 0.000113 | 0.092430 | -0.488719 | 0.070934 | 5 |
| N2 | -19.931961 | 0.000410 | 0.354628 | 0.000467 | 0.364600 | -6.257629 | 0.292981 | 48 |
| N2H4 | -22.255192 | 0.000763 | 0.677891 | 0.000799 | 0.699600 | -13.622919 | 0.501092 | 3322 |
| NH | -10.417875 | 0.000259 | 0.129216 | 0.000283 | 0.133500 | -2.688057 | 0.177463 | 7 |
| NH2 | -11.073561 | 0.000181 | 0.284910 | 0.000217 | 0.290400 | -3.444851 | 0.135913 | 14 |
| NH3 | -11.755378 | 0.000233 | 0.466736 | 0.000265 | 0.475500 | -5.499711 | 0.166436 | 9 |
| NO | -25.913532 | 0.000811 | 0.232081 | 0.000838 | 0.244500 | -7.793344 | 0.525825 | 18 |
| Na2 | -0.391001 | 0.000066 | 0.026926 | 0.000081 | 0.026800 | 0.079339 | 0.051089 | 23 |
| NaCl | -15.283725 | 0.001574 | 0.159976 | 0.001579 | 0.157400 | 1.616163 | 0.990687 | 92 |
| O2 | -31.966079 | 0.000404 | 0.180509 | 0.000540 | 0.192400 | -7.461779 | 0.339051 | 15 |
| OH | -16.557945 | 0.000264 | 0.165168 | 0.000320 | 0.170200 | -3.157852 | 0.200625 | 13 |
| P2 | -13.103593 | 0.000602 | 0.174993 | 0.000662 | 0.186000 | -6.907095 | 0.415396 | 804 |
| PH2 | -7.704684 | 0.000262 | 0.240399 | 0.000299 | 0.244000 | -2.259446 | 0.187559 | 105 |
| PH3 | -8.342310 | 0.000522 | 0.378034 | 0.000543 | 0.389000 | -6.881522 | 0.340693 | 394 |
| S2 | -20.378979 | 0.000644 | 0.160843 | 0.000713 | 0.164000 | -1.980744 | 0.447258 | 1098 |
| SO | -26.191046 | 0.000345 | 0.189193 | 0.000418 | 0.200700 | -7.220757 | 0.262336 | 254 |
| SO2 | -42.273362 | 0.001257 | 0.378724 | 0.001316 | 0.414400 | -22.387194 | 0.825742 | 1604 |
| Si2 | -7.635631 | 0.000338 | 0.115883 | 0.000391 | 0.121000 | -3.210959 | 0.245465 | 1389 |
| Si2H6 | -11.365782 | 0.000704 | 0.846082 | 0.000741 | 0.849000 | -1.831326 | 0.464982 | 6367 |
| SiH2_1A1 | -5.002280 | 0.000298 | 0.242422 | 0.000316 | 0.243000 | -0.362891 | 0.198585 | 148 |
| SiH2_3B1 | -4.971591 | 0.000317 | 0.211733 | 0.000334 | 0.210000 | 1.087719 | 0.209637 | 113 |
| SiH3 | -5.620878 | 0.000316 | 0.361028 | 0.000337 | 0.363000 | -1.237534 | 0.211323 | 290 |
| SiH4 | -6.274259 | 0.000352 | 0.514417 | 0.000375 | 0.515000 | -0.365936 | 0.235128 | 765 |
| SiO | -19.950838 | 0.000744 | 0.298179 | 0.000772 | 0.306700 | -5.347322 | 0.484376 | 307 |
|---------+------------+ ----------+----------+ ----------+-----------+ ------------+----------+ ------+
| | | | | | | 4.04 | 0.37 | |
2020-06-12 00:57:41 +02:00
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8= '(org-sbe "maderrformula" (data @5$8..@>>$8) )
2020-06-08 01:23:18 +02:00
***** MAD = 4.04 +/- 0.37
2020-07-13 02:23:59 +02:00
*** $\mu=1/2$
2020-06-08 01:23:18 +02:00
**** CIPSI
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: dz-cipsi-0.50
2020-07-13 02:23:59 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+--------------------|--------|
| Be | -0.992733 | | | | 11 |
| C | -5.424193 | | | | 64 |
| Cl | -14.936917 | | | | 461 |
| F | -24.211164 | | | | 47 |
| H | -0.502302 | | | | 1 |
| Li | -0.196387 | | | | 1 |
| N | -9.800001 | | | | 55 |
| Na | -0.174540 | | | | 1 |
| O | -15.911458 | | | | 107 |
| P | -6.459292 | | | | 159 |
| S | -10.103616 | | | | 243 |
| Si | -3.755570 | | | | 129 |
|---------+------------+----------+----------+--------------------|--------|
| BeH | -1.559665 | 0.064630 | 0.079400 | -9.268590 | 123 |
| C2H2 | -12.471534 | 0.618546 | 0.642400 | -14.968783 | 9728 |
| C2H4 | -13.729919 | 0.872327 | 0.899000 | -16.737595 | 23964 |
| C2H6 | -14.972133 | 1.109937 | 1.136900 | -16.919464 | 91784 |
| CH | -6.051231 | 0.124737 | 0.133900 | -5.750116 | 563 |
| CH2_1A1 | -6.698845 | 0.270049 | 0.288900 | -11.829303 | 835 |
| CH2_3B1 | -6.727757 | 0.298961 | 0.304100 | -3.224773 | 1246 |
| CH3 | -7.409416 | 0.478319 | 0.490800 | -7.832194 | 1237 |
| CH3Cl | -22.477835 | 0.609820 | 0.631000 | -13.290489 | 49757 |
| CH4 | -8.084849 | 0.651450 | 0.670300 | -11.828671 | 6627 |
| CN | -15.486349 | 0.262155 | 0.288800 | -16.719820 | 11031 |
| CO | -21.730324 | 0.394674 | 0.413700 | -11.939218 | 5235 |
| CO2 | -37.845033 | 0.597923 | 0.621400 | -14.731778 | 36066 |
| CS | -15.779785 | 0.251977 | 0.274000 | -13.819555 | 24821 |
| Cl2 | -29.950545 | 0.076711 | 0.094000 | -10.848822 | 12189 |
| ClF | -39.229805 | 0.081725 | 0.100100 | -11.530775 | 13567 |
| ClO | -30.931179 | 0.082804 | 0.104700 | -13.740165 | 12137 |
| F2 | -48.464871 | 0.042543 | 0.062200 | -12.334916 | 1743 |
| H2CO | -22.915457 | 0.575202 | 0.596700 | -13.490053 | 11335 |
| H2O | -17.262607 | 0.346545 | 0.371900 | -15.910229 | 942 |
| H2O2 | -33.218344 | 0.390824 | 0.429400 | -24.206976 | 30977 |
| H2S | -11.381054 | 0.272835 | 0.292000 | -12.026395 | 2744 |
| H3COH | -24.134504 | 0.789646 | 0.818700 | -18.231622 | 55296 |
| H3CSH | -18.264445 | 0.727429 | 0.757000 | -18.556005 | 212599 |
| HCN | -16.198797 | 0.472302 | 0.496900 | -15.435639 | 6486 |
| HCO | -22.265861 | 0.427908 | 0.444700 | -10.537012 | 26176 |
| HCl | -15.598913 | 0.159695 | 0.171000 | -7.094202 | 1519 |
| HF | -24.921651 | 0.208185 | 0.226100 | -11.241954 | 278 |
| HOCl | -31.588809 | 0.238132 | 0.264700 | -16.671508 | 25000 |
| Li2 | -0.428159 | 0.035385 | 0.038900 | -2.205628 | 11 |
| LiF | -24.616249 | 0.208698 | 0.222000 | -8.347308 | 402 |
| LiH | -0.783586 | 0.084897 | 0.092430 | -4.726728 | 22 |
| N2 | -19.934126 | 0.334123 | 0.364600 | -19.124792 | 3285 |
| N2H4 | -22.263550 | 0.654340 | 0.699600 | -28.400957 | 96249 |
| NH | -10.426427 | 0.124124 | 0.133500 | -5.883439 | 571 |
| NH2 | -11.077771 | 0.273166 | 0.290400 | -10.814775 | 1273 |
| NH3 | -11.754660 | 0.447753 | 0.475500 | -17.411264 | 2702 |
| NO | -25.936476 | 0.225016 | 0.244500 | -12.226195 | 5339 |
| Na2 | -0.382440 | 0.033360 | 0.026800 | 4.116616 | 20 |
| NaCl | -15.261719 | 0.150263 | 0.157400 | -4.478848 | 2786 |
| O2 | -32.000687 | 0.177770 | 0.192400 | -9.180349 | 4817 |
| OH | -16.572557 | 0.158797 | 0.170200 | -7.155712 | 390 |
| P2 | -13.076194 | 0.157610 | 0.186000 | -17.814920 | 75540 |
| PH2 | -7.690653 | 0.226758 | 0.244000 | -10.819833 | 3474 |
| PH3 | -8.323782 | 0.357585 | 0.389000 | -19.713400 | 6617 |
| S2 | -20.355983 | 0.148751 | 0.164000 | -9.568719 | 85880 |
| SO | -26.191085 | 0.176011 | 0.200700 | -15.492522 | 19128 |
| SO2 | -42.269696 | 0.343164 | 0.414400 | -44.701439 | 107472 |
| Si2 | -7.617058 | 0.105918 | 0.121000 | -9.464121 | 34421 |
| Si2H6 | -11.328621 | 0.803669 | 0.849000 | -28.445369 | 883316 |
| SiH2_1A1 | -4.985178 | 0.225004 | 0.243000 | -11.292633 | 1591 |
| SiH2_3B1 | -4.960320 | 0.200146 | 0.210000 | -6.183349 | 1938 |
| SiH3 | -5.604066 | 0.341591 | 0.363000 | -13.434514 | 5032 |
| SiH4 | -6.251949 | 0.487171 | 0.515000 | -17.462796 | 10672 |
| SiO | -19.943845 | 0.276817 | 0.306700 | -18.752034 | 13428 |
|---------+------------+----------+----------+--------------------|--------|
| | | | MAD | 13.42 | |
2020-06-08 01:23:18 +02:00
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
***** MAD = 13.42
**** QMC without Jastrow
***** Table
| | Total E | | Delta E | | Ref | Error | |
| | Hartree | | Hartree | | | kcal/mol | |
|---------+------------+----------+----------+----------+----------+------------+----------|
| Be | -1.005406 | 0.000017 | | | | | |
| C | -5.422342 | 0.000063 | | | | | |
| Cl | -14.949570 | 0.000204 | | | | | |
| F | -24.189415 | 0.000167 | | | | | |
| H | -0.499999 | 0.000005 | | | | | |
| Li | -0.196328 | 0.000003 | | | | | |
| N | -9.789680 | 0.000095 | | | | | |
| Na | -0.182036 | 0.000014 | | | | | |
| O | -15.893123 | 0.000111 | | | | | |
| P | -6.467707 | 0.000099 | | | | | |
| S | -10.115998 | 0.000111 | | | | | |
| Si | -3.762843 | 0.000063 | | | | | |
|---------+------------+----------+----------+----------+----------+------------+----------|
| C2H2 | -12.489387 | 0.000584 | 0.644707 | 0.000598 | 0.642400 | 1.447461 | 0.375096 |
| C2H4 | -13.744276 | 0.000668 | 0.899598 | 0.000680 | 0.899000 | 0.375397 | 0.426707 |
| C2H6 | -14.983379 | 0.000770 | 1.138704 | 0.000781 | 1.136900 | 1.132012 | 0.490174 |
2020-06-26 15:19:33 +02:00
| CH | -6.056035 | 0.000123 | 0.133695 | 0.000138 | 0.133900 | -0.128821 | 0.086597 |
2020-06-08 01:23:18 +02:00
| CH2_1A1 | -6.711544 | 0.000153 | 0.289206 | 0.000166 | 0.288900 | 0.191740 | 0.103885 |
| CH2_3B1 | -6.727420 | 0.000148 | 0.305081 | 0.000161 | 0.304100 | 0.615573 | 0.101272 |
| CH3 | -7.413712 | 0.000178 | 0.491374 | 0.000189 | 0.490800 | 0.360485 | 0.118741 |
| CH3Cl | -22.500012 | 0.000804 | 0.628105 | 0.000832 | 0.631000 | -1.816343 | 0.521865 |
| CH4 | -8.094266 | 0.000377 | 0.671930 | 0.000383 | 0.670300 | 1.022969 | 0.240071 |
| CN | -15.498861 | 0.000499 | 0.286838 | 0.000512 | 0.288800 | -1.230928 | 0.321064 |
| CO | -21.728832 | 0.000552 | 0.413368 | 0.000567 | 0.413700 | -0.208251 | 0.355755 |
| CO2 | -37.823698 | 0.002088 | 0.615111 | 0.002100 | 0.621400 | -3.946408 | 1.318062 |
| CS | -15.809147 | 0.000535 | 0.270807 | 0.000550 | 0.274000 | -2.003750 | 0.345077 |
2020-06-26 15:19:33 +02:00
| Cl2 | -29.987308 | 0.000616 | 0.088169 | 0.000739 | 0.094000 | -3.659111 | 0.463821 |
| ClF | -39.228251 | 0.000660 | 0.089267 | 0.000710 | 0.100100 | -6.797869 | 0.445649 |
| ClO | -30.935265 | 0.000858 | 0.092573 | 0.000889 | 0.104700 | -7.609892 | 0.557853 |
2020-06-08 01:23:18 +02:00
| F2 | -48.428399 | 0.000642 | 0.049569 | 0.000723 | 0.062200 | -7.926000 | 0.453759 |
| H2CO | -22.911646 | 0.000726 | 0.596184 | 0.000738 | 0.596700 | -0.323590 | 0.462837 |
| H2O | -17.253919 | 0.000265 | 0.360799 | 0.000287 | 0.371900 | -6.965878 | 0.180187 |
| H2O2 | -33.196548 | 0.000794 | 0.410305 | 0.000824 | 0.429400 | -11.982031 | 0.517188 |
| H2S | -11.403524 | 0.000238 | 0.287529 | 0.000263 | 0.292000 | -2.805611 | 0.165046 |
| H3COH | -24.125546 | 0.001003 | 0.810087 | 0.001011 | 0.818700 | -5.404473 | 0.634540 |
| H3CSH | -18.285601 | 0.002003 | 0.747267 | 0.002008 | 0.757000 | -6.107676 | 1.259772 |
| HCN | -16.208970 | 0.000638 | 0.496949 | 0.000648 | 0.496900 | 0.031033 | 0.406775 |
| HCO | -22.257070 | 0.000696 | 0.441607 | 0.000708 | 0.444700 | -1.940837 | 0.444111 |
2020-06-26 15:19:33 +02:00
| HCl | -15.619019 | 0.000217 | 0.169451 | 0.000298 | 0.171000 | -0.971823 | 0.186909 |
2020-06-08 01:23:18 +02:00
| HF | -24.905752 | 0.000192 | 0.216339 | 0.000254 | 0.226100 | -6.125233 | 0.159473 |
| HOCl | -31.593260 | 0.002090 | 0.250570 | 0.002103 | 0.264700 | -8.866896 | 1.319641 |
| Li2 | -0.431228 | 0.000009 | 0.038572 | 0.000011 | 0.038900 | -0.206025 | 0.006888 |
| LiF | -24.604326 | 0.000217 | 0.218583 | 0.000273 | 0.222000 | -2.143995 | 0.171552 |
| LiH | -0.787889 | 0.000024 | 0.091562 | 0.000024 | 0.092430 | -0.544720 | 0.015313 |
| N2 | -19.936415 | 0.000503 | 0.357054 | 0.000538 | 0.364600 | -4.735054 | 0.337403 |
| N2H4 | -22.257362 | 0.001121 | 0.678007 | 0.001137 | 0.699600 | -13.549683 | 0.713532 |
| NH | -10.418918 | 0.000163 | 0.129239 | 0.000189 | 0.133500 | -2.673761 | 0.118450 |
| NH2 | -11.074786 | 0.000206 | 0.285108 | 0.000227 | 0.290400 | -3.320737 | 0.142472 |
| NH3 | -11.756541 | 0.000361 | 0.466865 | 0.000373 | 0.475500 | -5.418711 | 0.234145 |
| NO | -25.917223 | 0.000491 | 0.234420 | 0.000512 | 0.244500 | -6.325104 | 0.321302 |
2020-06-26 15:19:33 +02:00
| Na2 | -0.391012 | 0.000017 | 0.026941 | 0.000032 | 0.026800 | 0.088254 | 0.020137 |
2020-06-08 01:23:18 +02:00
| O2 | -31.970735 | 0.000656 | 0.184490 | 0.000692 | 0.192400 | -4.963399 | 0.434474 |
| OH | -16.558893 | 0.000192 | 0.165772 | 0.000221 | 0.170200 | -2.778520 | 0.138972 |
| P2 | -13.112334 | 0.000859 | 0.176919 | 0.000881 | 0.186000 | -5.698304 | 0.552833 |
| PH2 | -7.708514 | 0.000219 | 0.240809 | 0.000241 | 0.244000 | -2.002124 | 0.151062 |
| PH3 | -8.346294 | 0.000373 | 0.378591 | 0.000386 | 0.389000 | -6.531782 | 0.242174 |
| S2 | -20.389230 | 0.000632 | 0.157233 | 0.000670 | 0.164000 | -4.246237 | 0.420170 |
2020-06-26 15:19:33 +02:00
| SO | -26.198185 | 0.000889 | 0.189064 | 0.000903 | 0.200700 | -7.301947 | 0.566667 |
| SO2 | -42.282962 | 0.001156 | 0.380718 | 0.001182 | 0.414400 | -21.135723 | 0.741873 |
2020-06-08 01:23:18 +02:00
| Si2 | -7.640306 | 0.000661 | 0.114620 | 0.000673 | 0.121000 | -4.003500 | 0.422277 |
| Si2H6 | -11.363397 | 0.002095 | 0.837720 | 0.002099 | 0.849000 | -7.078147 | 1.317096 |
| SiH2_1A1 | -5.005431 | 0.000169 | 0.242591 | 0.000180 | 0.243000 | -0.256638 | 0.113068 |
| SiH2_3B1 | -4.973161 | 0.000149 | 0.210321 | 0.000162 | 0.210000 | 0.201243 | 0.101394 |
| SiH3 | -5.622956 | 0.000215 | 0.360118 | 0.000224 | 0.363000 | -1.808494 | 0.140653 |
| SiH4 | -6.276317 | 0.000343 | 0.513480 | 0.000349 | 0.515000 | -0.953891 | 0.219015 |
| SiO | -19.954192 | 0.000771 | 0.298227 | 0.000781 | 0.306700 | -5.317083 | 0.490341 |
|---------+------------+----------+----------+----------+----------+------------+----------|
| | | | | | | 3.87 | 0.50 |
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8= '(org-sbe "maderrformula" (data @5$8..@>>$8) )
***** MAD = 3.9 +/- 0.5
**** QMC with Jastrow
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: dz-dmc-0.50
2020-07-13 02:23:59 +02:00
| | Total E | | Delta E | | Ref | Error | | Ndet |
| | Hartree | | Hartree | | | kcal/mol | | |
|---------+------------+----------+----------+----------+----------+------------+----------+--------|
| Be | -1.005733 | 0.000012 | 0.000000 | 0.000018 | | | | 11 |
| C | -5.422446 | 0.000070 | 0.000000 | 0.000100 | | | | 64 |
| Cl | -14.949689 | 0.000087 | 0.000000 | 0.000122 | | | | 461 |
| F | -24.188815 | 0.000114 | 0.000000 | 0.000161 | | | | 47 |
| H | -0.499996 | 0.000007 | 0.000000 | 0.000010 | | | | 1 |
| Li | -0.196329 | 0.000004 | 0.000000 | 0.000006 | | | | 1 |
| N | -9.789676 | 0.000079 | 0.000000 | 0.000112 | | | | 55 |
| Na | -0.182136 | 0.000008 | 0.000000 | 0.000011 | | | | 1 |
| O | -15.893286 | 0.000064 | 0.000000 | 0.000091 | | | | 107 |
| P | -6.467896 | 0.000077 | 0.000000 | 0.000109 | | | | 159 |
| S | -10.115941 | 0.000074 | 0.000000 | 0.000104 | | | | 243 |
| Si | -3.762860 | 0.000047 | 0.000000 | 0.000066 | | | | 129 |
|---------+------------+----------+----------+----------+----------+------------+----------+--------|
| BeH | -1.580444 | 0.000075 | 0.074715 | 0.000076 | 0.079400 | -2.939685 | 0.047668 | 123 |
| C2H2 | -12.491168 | 0.000383 | 0.646285 | 0.000408 | 0.642400 | 2.437853 | 0.256215 | 9728 |
| C2H4 | -13.744599 | 0.000444 | 0.899725 | 0.000466 | 0.899000 | 0.455073 | 0.292715 | 23964 |
| C2H6 | -14.983176 | 0.000623 | 1.138311 | 0.000640 | 1.136900 | 0.885531 | 0.401733 | 91784 |
| CH | -6.056197 | 0.000083 | 0.133756 | 0.000109 | 0.133900 | -0.090328 | 0.068429 | 563 |
| CH2_1A1 | -6.711440 | 0.000139 | 0.289004 | 0.000157 | 0.288900 | 0.064962 | 0.098268 | 835 |
| CH2_3B1 | -6.727391 | 0.000143 | 0.304954 | 0.000160 | 0.304100 | 0.535803 | 0.100646 | 1246 |
| CH3 | -7.413712 | 0.000127 | 0.491280 | 0.000147 | 0.490800 | 0.301192 | 0.092205 | 1237 |
| CH3Cl | -22.499891 | 0.000809 | 0.627770 | 0.000817 | 0.631000 | -2.026712 | 0.512703 | 49757 |
| CH4 | -8.093698 | 0.000266 | 0.671270 | 0.000276 | 0.670300 | 0.608405 | 0.173340 | 6627 |
| CN | -15.497971 | 0.000251 | 0.285850 | 0.000272 | 0.288800 | -1.851206 | 0.170797 | 11031 |
| CO | -21.728259 | 0.000361 | 0.412527 | 0.000373 | 0.413700 | -0.735981 | 0.234286 | 5235 |
| CO2 | -37.827070 | 0.001289 | 0.618053 | 0.001297 | 0.621400 | -2.100522 | 0.813791 | 36066 |
| CS | -15.807213 | 0.000434 | 0.268826 | 0.000446 | 0.274000 | -3.246664 | 0.279694 | 24821 |
| Cl2 | -29.987339 | 0.000995 | 0.087961 | 0.001010 | 0.094000 | -3.789372 | 0.633674 | 12189 |
| ClF | -39.225577 | 0.000775 | 0.087074 | 0.000788 | 0.100100 | -8.174187 | 0.494734 | 13567 |
| ClO | -30.934845 | 0.000499 | 0.091871 | 0.000511 | 0.104700 | -8.050392 | 0.320560 | 12137 |
| F2 | -48.424857 | 0.000827 | 0.047228 | 0.000857 | 0.062200 | -9.394885 | 0.538069 | 1743 |
| H2CO | -22.912166 | 0.000600 | 0.596443 | 0.000608 | 0.596700 | -0.161127 | 0.381237 | 11335 |
| H2O | -17.254291 | 0.000159 | 0.361014 | 0.000172 | 0.371900 | -6.831237 | 0.107807 | 942 |
| H2O2 | -33.194557 | 0.000902 | 0.407994 | 0.000911 | 0.429400 | -13.432729 | 0.571901 | 30977 |
| H2S | -11.403508 | 0.000134 | 0.287577 | 0.000153 | 0.292000 | -2.775745 | 0.096133 | 2744 |
| H3COH | -24.128469 | 0.000930 | 0.812755 | 0.000936 | 0.818700 | -3.730536 | 0.587170 | 55296 |
| H3CSH | -18.289905 | 0.000597 | 0.751536 | 0.000607 | 0.757000 | -3.428421 | 0.380612 | 212599 |
| HCN | -16.209503 | 0.000366 | 0.497386 | 0.000382 | 0.496900 | 0.305097 | 0.239420 | 6486 |
| HCO | -22.256546 | 0.000832 | 0.440819 | 0.000838 | 0.444700 | -2.435571 | 0.525542 | 26176 |
| HCl | -15.618568 | 0.000238 | 0.168884 | 0.000254 | 0.171000 | -1.328058 | 0.159119 | 1519 |
| HF | -24.905370 | 0.000150 | 0.216560 | 0.000189 | 0.226100 | -5.986662 | 0.118575 | 278 |
| HOCl | -31.594348 | 0.000910 | 0.251377 | 0.000916 | 0.264700 | -8.360050 | 0.574866 | 25000 |
| Li2 | -0.431297 | 0.000010 | 0.038639 | 0.000013 | 0.038900 | -0.163614 | 0.008245 | 11 |
| LiF | -24.603053 | 0.000218 | 0.217910 | 0.000246 | 0.222000 | -2.566504 | 0.154164 | 402 |
| LiH | -0.788039 | 0.000016 | 0.091715 | 0.000018 | 0.092430 | -0.448955 | 0.011471 | 22 |
| N2 | -19.937268 | 0.000408 | 0.357917 | 0.000438 | 0.364600 | -4.193666 | 0.274874 | 3285 |
| N2H4 | -22.257960 | 0.000674 | 0.678627 | 0.000693 | 0.699600 | -13.161038 | 0.434984 | 96249 |
| NH | -10.418942 | 0.000074 | 0.129271 | 0.000109 | 0.133500 | -2.654017 | 0.068307 | 571 |
| NH2 | -11.074886 | 0.000191 | 0.285219 | 0.000208 | 0.290400 | -3.250996 | 0.130244 | 1273 |
| NH3 | -11.756232 | 0.000175 | 0.466569 | 0.000194 | 0.475500 | -5.604107 | 0.121553 | 2702 |
| NO | -25.917289 | 0.000376 | 0.234327 | 0.000389 | 0.244500 | -6.383679 | 0.244231 | 5339 |
| Na2 | -0.391068 | 0.000018 | 0.026796 | 0.000024 | 0.026800 | -0.002375 | 0.015169 | 20 |
| NaCl | -15.287768 | 0.000707 | 0.155943 | 0.000712 | 0.157400 | -0.913983 | 0.446988 | 2786 |
| O2 | -31.967636 | 0.000316 | 0.181064 | 0.000341 | 0.192400 | -7.113317 | 0.214147 | 4817 |
| OH | -16.558421 | 0.000179 | 0.165140 | 0.000190 | 0.170200 | -3.175345 | 0.119481 | 390 |
| P2 | -13.111447 | 0.000355 | 0.175656 | 0.000388 | 0.186000 | -6.491089 | 0.243166 | 75540 |
| PH2 | -7.708803 | 0.000129 | 0.240916 | 0.000151 | 0.244000 | -1.935333 | 0.094517 | 3474 |
| PH3 | -8.346383 | 0.000201 | 0.378501 | 0.000216 | 0.389000 | -6.588341 | 0.135759 | 6617 |
| S2 | -20.388289 | 0.000574 | 0.156408 | 0.000593 | 0.164000 | -4.764171 | 0.371910 | 85880 |
| SO | -26.197448 | 0.000375 | 0.188221 | 0.000388 | 0.200700 | -7.830742 | 0.243477 | 19128 |
| SO2 | -42.287379 | 0.001756 | 0.384866 | 0.001762 | 0.414400 | -18.532671 | 1.105766 | 107472 |
| Si2 | -7.641189 | 0.000167 | 0.115469 | 0.000191 | 0.121000 | -3.470581 | 0.120134 | 34421 |
| Si2H6 | -11.371029 | 0.000691 | 0.845336 | 0.000699 | 0.849000 | -2.299207 | 0.438595 | 883316 |
| SiH2_1A1 | -5.005695 | 0.000197 | 0.242843 | 0.000202 | 0.243000 | -0.098230 | 0.127067 | 1591 |
| SiH2_3B1 | -4.973133 | 0.000133 | 0.210282 | 0.000142 | 0.210000 | 0.176718 | 0.088899 | 1938 |
| SiH3 | -5.623565 | 0.000149 | 0.360719 | 0.000157 | 0.363000 | -1.431566 | 0.098601 | 5032 |
| SiH4 | -6.276686 | 0.000227 | 0.513844 | 0.000233 | 0.515000 | -0.725479 | 0.146503 | 10672 |
| SiO | -19.954139 | 0.000398 | 0.297994 | 0.000406 | 0.306700 | -5.463401 | 0.254487 | 13428 |
|---------+------------+----------+----------+----------+----------+------------+----------+--------|
| | | | | | | 3.74 | 0.35 | |
2020-06-08 01:23:18 +02:00
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8= '(org-sbe "maderrformula" (data @5$8..@>>$8) )
2020-04-27 19:27:09 +02:00
2020-06-08 01:23:18 +02:00
***** MAD = 3.74 +/- 0.35
2020-07-13 02:23:59 +02:00
*** $\mu=1$
2020-06-08 01:23:18 +02:00
**** CIPSI
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: dz-cipsi-1.00
2020-07-13 02:23:59 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+------------+----------|
| Be | -0.997611 | | | | 10 |
| C | -5.420006 | | | | 154 |
| Cl | -14.923700 | | | | 899 |
| F | -24.213585 | | | | 294 |
| H | -0.500915 | | | | 1 |
| Li | -0.195702 | | | | 1 |
| N | -9.797528 | | | | 118 |
| Na | -0.174255 | | | | 1 |
| O | -15.905353 | | | | 291 |
| P | -6.454169 | | | | 922 |
| S | -10.093127 | | | | 1126 |
| Si | -3.752249 | | | | 282 |
|---------+------------+----------+----------+------------+----------|
| BeH | -1.556367 | 0.057841 | 0.079400 | -13.528518 | 226 |
| C2H2 | -12.457919 | 0.616077 | 0.642400 | -16.518135 | 421452 |
| C2H4 | -13.713486 | 0.869814 | 0.899000 | -18.314755 | 3346530 |
| C2H6 | -14.952030 | 1.106528 | 1.136900 | -19.058990 | 10660003 |
| CH | -6.045004 | 0.124083 | 0.133900 | -6.160218 | 1872 |
| CH2_1A1 | -6.693312 | 0.271476 | 0.288900 | -10.933550 | 5231 |
| CH2_3B1 | -6.719689 | 0.297853 | 0.304100 | -3.920345 | 4908 |
| CH3 | -7.400261 | 0.477510 | 0.490800 | -8.339553 | 26089 |
| CH3Cl | -22.453467 | 0.607016 | 0.631000 | -15.050240 | 15279804 |
| CH4 | -8.076058 | 0.652392 | 0.670300 | -11.237459 | 240746 |
| CN | -15.473830 | 0.256296 | 0.288800 | -20.396634 | 307534 |
| CO | -21.713154 | 0.387795 | 0.413700 | -16.255639 | 220058 |
| CO2 | -37.813665 | 0.582952 | 0.621400 | -24.126272 | 10685733 |
| CS | -15.764849 | 0.251716 | 0.274000 | -13.983341 | 820828 |
| Cl2 | -29.919364 | 0.071964 | 0.094000 | -13.828005 | 3156929 |
| ClF | -39.205454 | 0.068169 | 0.100100 | -20.037087 | 651358 |
| ClO | -30.900816 | 0.071763 | 0.104700 | -20.668394 | 1296735 |
| F2 | -48.446924 | 0.019754 | 0.062200 | -26.635101 | 11952 |
| H2CO | -22.894495 | 0.567305 | 0.596700 | -18.445616 | 1357368 |
| H2O | -17.252592 | 0.345408 | 0.371900 | -16.623808 | 6136 |
| H2O2 | -33.189337 | 0.376800 | 0.429400 | -33.006901 | 3209365 |
| H2S | -11.368755 | 0.273798 | 0.292000 | -11.421902 | 25567 |
| H3COH | -24.111642 | 0.782622 | 0.818700 | -22.639454 | 16305839 |
| H3CSH | -18.240701 | 0.723907 | 0.757000 | -20.765895 | 14045275 |
| HCN | -16.182131 | 0.463682 | 0.496900 | -20.844565 | 389108 |
| HCO | -22.244739 | 0.418464 | 0.444700 | -16.463310 | 1449983 |
| HCl | -15.586327 | 0.161712 | 0.171000 | -5.828337 | 12311 |
| HF | -24.920723 | 0.206223 | 0.226100 | -12.472870 | 1645 |
| HOCl | -31.558798 | 0.228829 | 0.264700 | -22.509312 | 3157539 |
| Li2 | -0.428740 | 0.037335 | 0.038900 | -0.981967 | 20 |
| LiF | -24.610269 | 0.200982 | 0.222000 | -13.189002 | 3309 |
| LiH | -0.780131 | 0.083514 | 0.092430 | -5.595016 | 40 |
| N2 | -19.913827 | 0.318770 | 0.364600 | -28.758523 | 94334 |
| N2H4 | -22.236209 | 0.637492 | 0.699600 | -38.973422 | 12661156 |
| NH | -10.417551 | 0.119108 | 0.133500 | -9.031300 | 2294 |
| NH2 | -11.066479 | 0.267120 | 0.290400 | -14.608265 | 7349 |
| NH3 | -11.743572 | 0.443298 | 0.475500 | -20.207041 | 51847 |
| NO | -25.910441 | 0.207560 | 0.244500 | -23.180446 | 166433 |
| Na2 | -0.381829 | 0.033319 | 0.026800 | 4.090576 | 42 |
| NaCl | -15.245074 | 0.147118 | 0.157400 | -6.451842 | 17678 |
| O2 | -31.972406 | 0.161699 | 0.192400 | -19.265204 | 262685 |
| OH | -16.563117 | 0.156848 | 0.170200 | -8.378547 | 2457 |
| P2 | -13.062640 | 0.154302 | 0.186000 | -19.890610 | 1508743 |
| PH2 | -7.680727 | 0.224728 | 0.244000 | -12.093475 | 29240 |
| PH3 | -8.313051 | 0.356137 | 0.389000 | -20.622042 | 131147 |
| S2 | -20.329036 | 0.142783 | 0.164000 | -13.313735 | 10826625 |
| SO | -26.163354 | 0.164874 | 0.200700 | -22.481123 | 2404537 |
| SO2 | -42.224462 | 0.320629 | 0.414400 | -58.842540 | 10814232 |
| Si2 | -7.607564 | 0.103066 | 0.121000 | -11.253977 | 661498 |
| Si2H6 | -11.308470 | 0.798481 | 0.849000 | -31.701140 | 15020870 |
| SiH2_1A1 | -4.979344 | 0.225265 | 0.243000 | -11.129170 | 6400 |
| SiH2_3B1 | -4.951475 | 0.197395 | 0.210000 | -7.909620 | 9059 |
| SiH3 | -5.594545 | 0.339551 | 0.363000 | -14.714664 | 57778 |
| SiH4 | -6.242349 | 0.486439 | 0.515000 | -17.922019 | 400063 |
| SiO | -19.925622 | 0.268019 | 0.306700 | -24.272418 | 226347 |
|---------+------------+----------+----------+------------+----------|
| | | | MAD | 17.07 | |
2020-06-12 00:57:41 +02:00
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
2020-06-08 01:23:18 +02:00
***** MAD = 17.07
**** QMC with Jastrow
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: dz-dmc-1.00
2020-07-13 02:23:59 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+------------+----------+----------|
| Be | -1.007952 | 0.000012 | 0.000000 | 0.000016 | | | | 10 |
| C | -5.429616 | 0.000033 | 0.000000 | 0.000047 | | | | 154 |
| Cl | -14.957911 | 0.000125 | 0.000000 | 0.000176 | | | | 899 |
| F | -24.189708 | 0.000075 | 0.000000 | 0.000106 | | | | 294 |
| H | -0.499984 | 0.000020 | 0.000000 | 0.000029 | | | | 1 |
| Li | -0.196348 | 0.000010 | 0.000000 | 0.000014 | | | | 1 |
| N | -9.794416 | 0.000037 | 0.000000 | 0.000052 | | | | 118 |
| Na | -0.182103 | 0.000035 | 0.000000 | 0.000050 | | | | 1 |
| O | -15.895865 | 0.000051 | 0.000000 | 0.000073 | | | | 291 |
| P | -6.471376 | 0.000041 | 0.000000 | 0.000059 | | | | 922 |
| S | -10.122606 | 0.000038 | 0.000000 | 0.000054 | | | | 1126 |
| Si | -3.764793 | 0.000031 | 0.000000 | 0.000044 | | | | 282 |
|---------+------------+----------+----------+----------+-----------+------------+----------+----------|
| BeH | -1.579250 | 0.000937 | 0.071314 | 0.000938 | 0.079400 | -5.073920 | 0.588319 | 226 |
| C2H2 | -12.495100 | 0.000288 | 0.635900 | 0.000299 | 0.642400 | -4.078810 | 0.187395 | 421452 |
| C2H4 | -13.747119 | 0.000376 | 0.887951 | 0.000390 | 0.899000 | -6.933248 | 0.244737 | 3346530 |
| C2H6 | -14.983968 | 0.000387 | 1.124832 | 0.000412 | 1.136900 | -7.572876 | 0.258278 | 10660003 |
| CH | -6.062427 | 0.000050 | 0.132827 | 0.000063 | 0.133900 | -0.673247 | 0.039828 | 1872 |
| CH2_1A1 | -6.716232 | 0.000080 | 0.286648 | 0.000095 | 0.288900 | -1.413201 | 0.059843 | 5231 |
| CH2_3B1 | -6.730644 | 0.000050 | 0.301060 | 0.000073 | 0.304100 | -1.907457 | 0.045621 | 4908 |
| CH3 | -7.416019 | 0.000097 | 0.486452 | 0.000119 | 0.490800 | -2.728686 | 0.074912 | 26089 |
| CH3Cl | -22.506947 | 0.000469 | 0.619468 | 0.000490 | 0.631000 | -7.236181 | 0.307687 | 15279804 |
| CH4 | -8.094626 | 0.000167 | 0.665074 | 0.000189 | 0.670300 | -3.279230 | 0.118604 | 240746 |
| CN | -15.506720 | 0.000166 | 0.282687 | 0.000173 | 0.288800 | -3.835671 | 0.108781 | 307534 |
| CO | -21.735455 | 0.000243 | 0.409974 | 0.000251 | 0.413700 | -2.338246 | 0.157395 | 220058 |
| CO2 | -37.832076 | 0.000396 | 0.610730 | 0.000411 | 0.621400 | -6.695775 | 0.257696 | 10685733 |
| CS | -15.817846 | 0.000198 | 0.265623 | 0.000204 | 0.274000 | -5.256451 | 0.128007 | 820828 |
| Cl2 | -30.001476 | 0.000279 | 0.085654 | 0.000374 | 0.094000 | -5.236972 | 0.234638 | 3156929 |
| ClF | -39.236680 | 0.000338 | 0.089061 | 0.000368 | 0.100100 | -6.927034 | 0.230722 | 651358 |
| ClO | -30.944753 | 0.000369 | 0.090977 | 0.000392 | 0.104700 | -8.611150 | 0.246245 | 1296735 |
| F2 | -48.432448 | 0.000286 | 0.053032 | 0.000323 | 0.062200 | -5.753097 | 0.202704 | 11952 |
| H2CO | -22.915252 | 0.000192 | 0.589803 | 0.000205 | 0.596700 | -4.327743 | 0.128890 | 1357368 |
| H2O | -17.256766 | 0.000110 | 0.360933 | 0.000128 | 0.371900 | -6.881910 | 0.080388 | 6136 |
| H2O2 | -33.200709 | 0.000311 | 0.409011 | 0.000330 | 0.429400 | -12.794101 | 0.206847 | 3209365 |
| H2S | -11.408516 | 0.000100 | 0.285942 | 0.000114 | 0.292000 | -3.801350 | 0.071679 | 25567 |
| H3COH | -24.129361 | 0.000463 | 0.803944 | 0.000474 | 0.818700 | -9.259382 | 0.297326 | 16305839 |
| H3CSH | -18.292741 | 0.000585 | 0.740583 | 0.000593 | 0.757000 | -10.301775 | 0.372099 | 14045275 |
| HCN | -16.216052 | 0.000231 | 0.492035 | 0.000237 | 0.496900 | -3.052581 | 0.148532 | 389108 |
| HCO | -22.261888 | 0.000225 | 0.436423 | 0.000234 | 0.444700 | -5.193910 | 0.146899 | 1449983 |
| HCl | -15.626549 | 0.000119 | 0.168654 | 0.000174 | 0.171000 | -1.472062 | 0.108954 | 12311 |
| HF | -24.905824 | 0.000099 | 0.216132 | 0.000126 | 0.226100 | -6.255026 | 0.078940 | 1645 |
| HOCl | -31.604341 | 0.000308 | 0.250581 | 0.000337 | 0.264700 | -8.859634 | 0.211492 | 3157539 |
| Li2 | -0.431398 | 0.000031 | 0.038703 | 0.000036 | 0.038900 | -0.123788 | 0.022885 | 20 |
| LiF | -24.603937 | 0.000137 | 0.217881 | 0.000157 | 0.222000 | -2.584419 | 0.098261 | 3309 |
| LiH | -0.788135 | 0.000087 | 0.091803 | 0.000090 | 0.092430 | -0.393157 | 0.056186 | 40 |
| N2 | -19.946437 | 0.000151 | 0.357604 | 0.000168 | 0.364600 | -4.390231 | 0.105473 | 94334 |
| N2H4 | -22.262196 | 0.000381 | 0.673428 | 0.000397 | 0.699600 | -16.423183 | 0.248963 | 12661156 |
| NH | -10.423223 | 0.000077 | 0.128822 | 0.000088 | 0.133500 | -2.935192 | 0.054979 | 2294 |
| NH2 | -11.078569 | 0.000103 | 0.284184 | 0.000117 | 0.290400 | -3.900303 | 0.073179 | 7349 |
| NH3 | -11.759048 | 0.000121 | 0.464680 | 0.000141 | 0.475500 | -6.789571 | 0.088331 | 51847 |
| NO | -25.925592 | 0.000208 | 0.235310 | 0.000218 | 0.244500 | -5.766639 | 0.136562 | 166433 |
| Na2 | -0.390904 | 0.000057 | 0.026697 | 0.000091 | 0.026800 | -0.064714 | 0.056867 | 42 |
| NaCl | -15.310258 | 0.002606 | 0.169527 | 0.002612 | 0.157400 | 7.609589 | 1.638873 | 17678 |
| O2 | -31.973912 | 0.000191 | 0.182182 | 0.000216 | 0.192400 | -6.411694 | 0.135831 | 262685 |
| OH | -16.561089 | 0.000058 | 0.165240 | 0.000080 | 0.170200 | -3.112470 | 0.050254 | 2457 |
| P2 | -13.117472 | 0.000189 | 0.174720 | 0.000206 | 0.186000 | -7.078404 | 0.129253 | 1508743 |
| PH2 | -7.711387 | 0.000127 | 0.240043 | 0.000139 | 0.244000 | -2.483052 | 0.087424 | 29240 |
| PH3 | -8.348832 | 0.000143 | 0.377504 | 0.000161 | 0.389000 | -7.213913 | 0.101076 | 131147 |
| S2 | -20.397667 | 0.000319 | 0.152454 | 0.000328 | 0.164000 | -7.244941 | 0.205832 | 10826625 |
| SO | -26.203776 | 0.000374 | 0.185305 | 0.000380 | 0.200700 | -9.660639 | 0.238324 | 2404537 |
| SO2 | -42.288884 | 0.000689 | 0.374548 | 0.000698 | 0.414400 | -25.007461 | 0.437763 | 10814232 |
| Si2 | -7.643378 | 0.000110 | 0.113792 | 0.000126 | 0.121000 | -4.522825 | 0.079298 | 661498 |
| Si2H6 | -11.370504 | 0.000324 | 0.841015 | 0.000352 | 0.849000 | -5.010801 | 0.221094 | 15020870 |
| SiH2_1A1 | -5.006307 | 0.000137 | 0.241547 | 0.000147 | 0.243000 | -0.912005 | 0.091954 | 6400 |
| SiH2_3B1 | -4.974273 | 0.000090 | 0.209513 | 0.000104 | 0.210000 | -0.305909 | 0.065277 | 9059 |
| SiH3 | -5.623608 | 0.000133 | 0.358863 | 0.000150 | 0.363000 | -2.595888 | 0.093884 | 57778 |
| SiH4 | -6.276709 | 0.000144 | 0.511981 | 0.000169 | 0.515000 | -1.894611 | 0.105885 | 400063 |
| SiO | -19.958150 | 0.000200 | 0.297492 | 0.000209 | 0.306700 | -5.778347 | 0.131036 | 226347 |
|---------+------------+----------+----------+----------+-----------+------------+----------+----------|
| | | | | | | 5.42 | 0.29 | |
2020-06-12 00:57:41 +02:00
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8= '(org-sbe "maderrformula" (data @5$8..@>>$8) )
2020-06-08 01:23:18 +02:00
2020-06-13 00:46:12 +02:00
***** MAD = 5.42 +/- 0.29
2020-07-13 02:23:59 +02:00
*** $\mu=2$
**** CIPSI
***** Table
#+NAME: dz-cipsi-2.00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+--------------------+----------|
| Be | -0.999854 | | | | 20 |
| C | -5.413512 | | | | 256 |
| Cl | -14.901401 | | | | 8768 |
| F | -24.167662 | | | | 1123 |
| H | -0.499395 | | | | 1 |
| Li | -0.195618 | | | | 1 |
| N | -9.777229 | | | | 266 |
| Na | -0.174229 | | | | 1 |
| O | -15.870717 | | | | 720 |
| P | -6.447040 | | | | 883 |
| S | -10.077913 | | | | 2158 |
| Si | -3.749526 | | | | 280 |
|---------+------------+----------+----------+--------------------+----------|
| BeH | -1.554506 | 0.055256 | 0.079400 | -15.150357 | 233 |
| C2H2 | -12.433274 | 0.607460 | 0.642400 | -21.924928 | 3536175 |
| C2H4 | -13.683977 | 0.859374 | 0.899000 | -24.865914 | 13804446 |
| C2H6 | -14.914667 | 1.091274 | 1.136900 | -28.630770 | 16695116 |
| CH | -6.037897 | 0.124990 | 0.133900 | -5.590831 | 4503 |
| CH2_1A1 | -6.684705 | 0.272403 | 0.288900 | -10.351722 | 17886 |
| CH2_3B1 | -6.705455 | 0.293153 | 0.304100 | -6.869315 | 26137 |
| CH3 | -7.383862 | 0.472165 | 0.490800 | -11.693713 | 112935 |
| CH3Cl | -22.409537 | 0.596440 | 0.631000 | -21.687030 | 14187344 |
| CH4 | -8.058090 | 0.646999 | 0.670300 | -14.621734 | 933450 |
| CN | -15.449131 | 0.258390 | 0.288800 | -19.082857 | 2523139 |
| CO | -21.673981 | 0.389753 | 0.413700 | -15.027166 | 1727262 |
| CO2 | -37.729909 | 0.574964 | 0.621400 | -29.139318 | 11725352 |
| CS | -15.741053 | 0.249628 | 0.274000 | -15.293519 | 2658739 |
| Cl2 | -29.869270 | 0.066468 | 0.094000 | -17.276448 | 12609257 |
| ClF | -39.135766 | 0.066703 | 0.100100 | -20.957172 | 8476468 |
| ClO | -30.840649 | 0.068532 | 0.104700 | -22.696037 | 10858948 |
| F2 | -48.359393 | 0.024069 | 0.062200 | -23.927351 | 829438 |
| H2CO | -22.846626 | 0.563608 | 0.596700 | -20.765489 | 11090595 |
| H2O | -17.214580 | 0.345073 | 0.371900 | -16.834113 | 56247 |
| H2O2 | -33.116702 | 0.376479 | 0.429400 | -33.208509 | 19069926 |
| H2S | -11.348502 | 0.271799 | 0.292000 | -12.676342 | 172622 |
| H3COH | -24.054291 | 0.772483 | 0.818700 | -29.001580 | 16136860 |
| H3CSH | -18.200479 | 0.711474 | 0.757000 | -28.567865 | 15981581 |
| HCN | -16.152086 | 0.461950 | 0.496900 | -21.931353 | 2869501 |
| HCO | -22.198603 | 0.414979 | 0.444700 | -18.650186 | 11562913 |
| HCl | -15.561027 | 0.160232 | 0.171000 | -6.757310 | 54420 |
| HF | -24.873708 | 0.206651 | 0.226100 | -12.204142 | 6415 |
| HOCl | -31.496904 | 0.225391 | 0.264700 | -24.666646 | 11555771 |
| Li2 | -0.428808 | 0.037571 | 0.038900 | -0.833690 | 20 |
| LiF | -24.561304 | 0.198023 | 0.222000 | -15.045700 | 13192 |
| LiH | -0.779366 | 0.084353 | 0.092430 | -5.068416 | 43 |
| N2 | -19.879071 | 0.324613 | 0.364600 | -25.092550 | 823923 |
| N2H4 | -22.180728 | 0.628690 | 0.699600 | -44.496999 | 13428368 |
| NH | -10.395784 | 0.119159 | 0.133500 | -8.998841 | 11091 |
| NH2 | -11.042375 | 0.266355 | 0.290400 | -15.088215 | 64006 |
| NH3 | -11.716428 | 0.441014 | 0.475500 | -21.640457 | 209417 |
| NO | -25.857693 | 0.209747 | 0.244500 | -21.807872 | 4653596 |
| Na2 | -0.381589 | 0.033132 | 0.026800 | 3.973495 | 42 |
| NaCl | -15.216563 | 0.140933 | 0.157400 | -10.333019 | 51903 |
| O2 | -31.902999 | 0.161566 | 0.192400 | -19.348624 | 10629003 |
| OH | -16.525977 | 0.155866 | 0.170200 | -8.994886 | 7564 |
| P2 | -13.041387 | 0.147306 | 0.186000 | -24.280718 | 4322583 |
| PH2 | -7.667888 | 0.222058 | 0.244000 | -13.768674 | 65889 |
| PH3 | -8.298346 | 0.353121 | 0.389000 | -22.514734 | 591428 |
| S2 | -20.289154 | 0.133327 | 0.164000 | -19.247509 | 10738308 |
| SO | -26.108987 | 0.160357 | 0.200700 | -25.315359 | 11162959 |
| SO2 | -42.129481 | 0.310134 | 0.414400 | -65.427645 | 10412479 |
| Si2 | -7.597935 | 0.098883 | 0.121000 | -13.878746 | 2003423 |
| Si2H6 | -11.283225 | 0.787804 | 0.849000 | -38.401204 | 19555662 |
| SiH2_1A1 | -4.973084 | 0.224768 | 0.243000 | -11.440868 | 15271 |
| SiH2_3B1 | -4.943786 | 0.195470 | 0.210000 | -9.117502 | 43679 |
| SiH3 | -5.584801 | 0.337090 | 0.363000 | -16.258612 | 260800 |
| SiH4 | -6.231119 | 0.484013 | 0.515000 | -19.444443 | 1538523 |
| SiO | -19.885505 | 0.265263 | 0.306700 | -26.002210 | 1775195 |
|---------+------------+----------+----------+--------------------+----------|
| | | | MAD | 19.197649181818175 | |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
***** MAD = 19.20
**** QMC with Jastrow
***** Table
#+NAME: dz-dmc-2.00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+-------------------+--------------------+----------|
| Be | -1.006595 | 0.000022 | | | | | | 20 |
| C | -5.431906 | 0.000093 | | | | | | 256 |
| Cl | -14.961958 | 0.000401 | | | | | | 8768 |
| F | -24.194111 | 0.000300 | | | | | | 1123 |
| H | -0.500001 | 0.000005 | | | | | | 1 |
| Li | -0.196327 | 0.000003 | | | | | | 1 |
| N | -9.798247 | 0.000123 | | | | | | 266 |
| Na | -0.182031 | 0.000014 | | | | | | 1 |
| O | -15.901191 | 0.000224 | | | | | | 720 |
| P | -6.472694 | 0.000166 | | | | | | 883 |
| S | -10.124398 | 0.000232 | | | | | | 2158 |
| Si | -3.765019 | 0.000078 | | | | | | 280 |
|---------+------------+----------+----------+----------+-----------+-------------------+--------------------+----------|
| BeH | -1.578901 | 0.000071 | 0.072306 | 0.000075 | 0.079400 | -4.451676 | 0.046990 | 233 |
| C2H2 | -12.497788 | 0.000824 | 0.633975 | 0.000845 | 0.642400 | -5.286650 | 0.530369 | 3536175 |
| C2H4 | -13.749666 | 0.001750 | 0.885851 | 0.001760 | 0.899000 | -8.250839 | 1.104670 | 13804446 |
| C2H6 | -14.986264 | 0.001844 | 1.122449 | 0.001854 | 1.136900 | -9.068419 | 1.163298 | 16695116 |
| CH | -6.064139 | 0.000220 | 0.132232 | 0.000239 | 0.133900 | -1.046559 | 0.149734 | 4503 |
| CH2_1A1 | -6.716863 | 0.000386 | 0.284956 | 0.000397 | 0.288900 | -2.475141 | 0.249249 | 17886 |
| CH2_3B1 | -6.731490 | 0.000375 | 0.299583 | 0.000387 | 0.304100 | -2.834312 | 0.242556 | 26137 |
| CH3 | -7.415891 | 0.000622 | 0.483984 | 0.000629 | 0.490800 | -4.277356 | 0.394564 | 112935 |
| CH3Cl | -22.511612 | 0.002044 | 0.617747 | 0.002085 | 0.631000 | -8.316552 | 1.308100 | 14187344 |
| CH4 | -8.095004 | 0.000385 | 0.663096 | 0.000396 | 0.670300 | -4.520816 | 0.248672 | 933450 |
| CN | -15.513401 | 0.000697 | 0.283249 | 0.000714 | 0.288800 | -3.483473 | 0.448137 | 2523139 |
| CO | -21.741989 | 0.000808 | 0.408892 | 0.000844 | 0.413700 | -3.017062 | 0.529316 | 1727262 |
| CO2 | -37.838563 | 0.002474 | 0.604275 | 0.002516 | 0.621400 | -10.745815 | 1.578520 | 11725352 |
| CS | -15.821184 | 0.000835 | 0.264880 | 0.000872 | 0.274000 | -5.722774 | 0.547105 | 2658739 |
| Cl2 | -30.014456 | 0.001995 | 0.090541 | 0.002150 | 0.094000 | -2.170680 | 1.349045 | 12609257 |
| ClF | -39.243560 | 0.001936 | 0.087491 | 0.001999 | 0.100100 | -7.912075 | 1.254574 | 8476468 |
| ClO | -30.954676 | 0.001525 | 0.091528 | 0.001593 | 0.104700 | -8.265845 | 0.999491 | 10858948 |
| F2 | -48.441060 | 0.000725 | 0.052839 | 0.000941 | 0.062200 | -5.874238 | 0.590791 | 829438 |
| H2CO | -22.916965 | 0.001482 | 0.583867 | 0.001502 | 0.596700 | -8.052762 | 0.942212 | 11090595 |
| H2O | -17.259101 | 0.000741 | 0.357910 | 0.000775 | 0.371900 | -8.779163 | 0.486042 | 56247 |
| H2O2 | -33.204067 | 0.002796 | 0.401685 | 0.002831 | 0.429400 | -17.391708 | 1.776731 | 19069926 |
| H2S | -11.410534 | 0.000195 | 0.286135 | 0.000303 | 0.292000 | -3.680234 | 0.190292 | 172622 |
| H3COH | -24.132624 | 0.002133 | 0.799525 | 0.002147 | 0.818700 | -12.032629 | 1.347382 | 16136860 |
| H3CSH | -18.298936 | 0.002118 | 0.742630 | 0.002133 | 0.757000 | -9.017169 | 1.338446 | 15981581 |
| HCN | -16.220587 | 0.000843 | 0.490434 | 0.000857 | 0.496900 | -4.057275 | 0.537619 | 2869501 |
| HCO | -22.267292 | 0.001637 | 0.434195 | 0.001655 | 0.444700 | -6.591982 | 1.038261 | 11562913 |
| HCl | -15.629973 | 0.000818 | 0.168015 | 0.000911 | 0.171000 | -1.873090 | 0.571667 | 54420 |
| HF | -24.910279 | 0.000519 | 0.216168 | 0.000600 | 0.226100 | -6.232372 | 0.376339 | 6415 |
| HOCl | -31.613092 | 0.002201 | 0.249943 | 0.002248 | 0.264700 | -9.260126 | 1.410753 | 11555771 |
| Li2 | -0.431190 | 0.000014 | 0.038535 | 0.000015 | 0.038900 | -0.229050 | 0.009272 | 20 |
| LiF | -24.608427 | 0.000670 | 0.217989 | 0.000735 | 0.222000 | -2.516888 | 0.460954 | 13192 |
| LiH | -0.788722 | 0.000024 | 0.092394 | 0.000025 | 0.092430 | -0.022762 | 0.015673 | 43 |
| N2 | -19.952444 | 0.000503 | 0.355951 | 0.000560 | 0.364600 | -5.427264 | 0.351126 | 823923 |
| N2H4 | -22.269791 | 0.002112 | 0.673296 | 0.002126 | 0.699600 | -16.506001 | 1.334261 | 13428368 |
| NH | -10.426399 | 0.000367 | 0.128152 | 0.000387 | 0.133500 | -3.355986 | 0.242715 | 11091 |
| NH2 | -11.080973 | 0.000650 | 0.282725 | 0.000662 | 0.290400 | -4.816134 | 0.415426 | 64006 |
| NH3 | -11.760498 | 0.000201 | 0.462250 | 0.000236 | 0.475500 | -8.314473 | 0.148102 | 209417 |
| NO | -25.934225 | 0.000944 | 0.234787 | 0.000978 | 0.244500 | -6.094796 | 0.613971 | 4653596 |
| Na2 | -0.390447 | 0.000033 | 0.026385 | 0.000043 | 0.026800 | -0.260328 | 0.027142 | 42 |
| NaCl | -15.304223 | 0.001254 | 0.160234 | 0.001316 | 0.157400 | 1.778302 | 0.825953 | 51903 |
| O2 | -31.982676 | 0.002096 | 0.180295 | 0.002144 | 0.192400 | -7.596298 | 1.345131 | 10629003 |
| OH | -16.565295 | 0.000419 | 0.164104 | 0.000476 | 0.170200 | -3.825607 | 0.298383 | 7564 |
| P2 | -13.121053 | 0.000916 | 0.175666 | 0.000974 | 0.186000 | -6.484957 | 0.611206 | 4322583 |
| PH2 | -7.712194 | 0.000504 | 0.239499 | 0.000531 | 0.244000 | -2.824522 | 0.332993 | 65889 |
| PH3 | -8.349444 | 0.000338 | 0.376748 | 0.000377 | 0.389000 | -7.687997 | 0.236672 | 591428 |
| S2 | -20.400460 | 0.001613 | 0.151664 | 0.001679 | 0.164000 | -7.740877 | 1.053356 | 10738308 |
| SO | -26.209236 | 0.001486 | 0.183648 | 0.001520 | 0.200700 | -10.700392 | 0.953964 | 11162959 |
| SO2 | -42.298196 | 0.002883 | 0.371416 | 0.002927 | 0.414400 | -26.972684 | 1.836681 | 10412479 |
| Si2 | -7.644812 | 0.000467 | 0.114774 | 0.000492 | 0.121000 | -3.906972 | 0.308686 | 2003423 |
| Si2H6 | -11.372059 | 0.002008 | 0.842017 | 0.002014 | 0.849000 | -4.381877 | 1.263767 | 19555662 |
| SiH2_1A1 | -5.006767 | 0.000368 | 0.241747 | 0.000376 | 0.243000 | -0.786424 | 0.236112 | 15271 |
| SiH2_3B1 | -4.974273 | 0.000427 | 0.209253 | 0.000434 | 0.210000 | -0.468768 | 0.272411 | 43679 |
| SiH3 | -5.623306 | 0.000662 | 0.358286 | 0.000667 | 0.363000 | -2.958344 | 0.418358 | 260800 |
| SiH4 | -6.277594 | 0.000436 | 0.512572 | 0.000443 | 0.515000 | -1.523325 | 0.278234 | 1538523 |
| SiO | -19.961945 | 0.000824 | 0.295735 | 0.000858 | 0.306700 | -6.880821 | 0.538188 | 1775195 |
|---------+------------+----------+----------+----------+-----------+-------------------+--------------------+----------|
| | | | | | | 5.977284381818183 | 0.8346861627614188 | |
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8= '(org-sbe "maderrformula" (data @5$8..@>>$8) )
***** MAD = 5.98 +/- 0.83
*** $\mu=5$
**** CIPSI
***** Table
#+NAME: dz-cipsi-5.00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+--------------------+----------|
| Be | -1.000376 | | | | 20 |
| C | -5.410380 | | | | 263 |
| Cl | -14.881046 | | | | 6494 |
| F | -24.111984 | | | | 2062 |
| H | -0.499061 | | | | 1 |
| Li | -0.195612 | | | | 1 |
| N | -9.763552 | | | | 541 |
| Na | -0.174227 | | | | 1 |
| O | -15.839365 | | | | 2128 |
| P | -6.443065 | | | | 887 |
| S | -10.067504 | | | | 4574 |
| Si | -3.748107 | | | | 278 |
|---------+------------+----------+----------+--------------------+----------|
| BeH | -1.553839 | 0.054402 | 0.079400 | -15.686777 | 233 |
| C2H2 | -12.412686 | 0.593804 | 0.642400 | -30.494351 | 6437284 |
| C2H4 | -13.660002 | 0.842998 | 0.899000 | -35.141559 | 10042908 |
| C2H6 | -14.886209 | 1.071084 | 1.136900 | -41.300048 | 15548822 |
| CH | -6.032511 | 0.123070 | 0.133900 | -6.795753 | 4563 |
| CH2_1A1 | -6.677066 | 0.268564 | 0.288900 | -12.760815 | 33173 |
| CH2_3B1 | -6.696022 | 0.287520 | 0.304100 | -10.404092 | 32666 |
| CH3 | -7.371993 | 0.464431 | 0.490800 | -16.547001 | 164563 |
| CH3Cl | -22.373709 | 0.585101 | 0.631000 | -28.802093 | 14867432 |
| CH4 | -8.044466 | 0.637844 | 0.670300 | -20.366729 | 1872343 |
| CN | -15.427312 | 0.253380 | 0.288800 | -22.226397 | 4111066 |
| CO | -21.633999 | 0.384253 | 0.413700 | -18.478174 | 3069921 |
| CO2 | -37.647268 | 0.558157 | 0.621400 | -39.685566 | 10668509 |
| CS | -15.721648 | 0.243764 | 0.274000 | -18.973595 | 4545205 |
| Cl2 | -29.825298 | 0.063206 | 0.094000 | -19.323669 | 10038408 |
| ClF | -39.059718 | 0.066688 | 0.100100 | -20.966267 | 12928114 |
| ClO | -30.786196 | 0.065784 | 0.104700 | -24.420007 | 12144026 |
| F2 | -48.257292 | 0.033324 | 0.062200 | -18.120087 | 5326459 |
| H2CO | -22.801548 | 0.553681 | 0.596700 | -26.994596 | 11136605 |
| H2O | -17.177034 | 0.339547 | 0.371900 | -20.301762 | 109105 |
| H2O2 | -33.047087 | 0.370234 | 0.429400 | -37.127006 | 10985101 |
| H2S | -11.332958 | 0.267332 | 0.292000 | -15.479475 | 256788 |
| H3COH | -24.003383 | 0.757394 | 0.818700 | -38.469859 | 17678584 |
| H3CSH | -18.170900 | 0.696772 | 0.757000 | -37.793392 | 16397010 |
| HCN | -16.125520 | 0.452528 | 0.496900 | -27.844052 | 5180719 |
| HCO | -22.155268 | 0.406462 | 0.444700 | -23.994747 | 12216859 |
| HCl | -15.538103 | 0.157996 | 0.171000 | -8.160063 | 97332 |
| HF | -24.815328 | 0.204283 | 0.226100 | -13.690103 | 27889 |
| HOCl | -31.440622 | 0.221149 | 0.264700 | -27.328400 | 17238463 |
| Li2 | -0.428786 | 0.037563 | 0.038900 | -0.839265 | 20 |
| LiF | -24.503400 | 0.195804 | 0.222000 | -16.438369 | 28554 |
| LiH | -0.779351 | 0.084679 | 0.092430 | -4.863917 | 42 |
| N2 | -19.846393 | 0.319289 | 0.364600 | -28.432826 | 1768856 |
| N2H4 | -22.135439 | 0.612093 | 0.699600 | -54.911647 | 14198240 |
| NH | -10.379644 | 0.117031 | 0.133500 | -10.334275 | 33361 |
| NH2 | -11.022778 | 0.261105 | 0.290400 | -18.383085 | 67055 |
| NH3 | -11.693534 | 0.432800 | 0.475500 | -26.794430 | 456987 |
| NO | -25.809084 | 0.206166 | 0.244500 | -24.054658 | 10368223 |
| Na2 | -0.381508 | 0.033055 | 0.026800 | 3.925029 | 42 |
| NaCl | -15.192222 | 0.136949 | 0.157400 | -12.833239 | 80657 |
| O2 | -31.836437 | 0.157706 | 0.192400 | -21.770559 | 11523007 |
| OH | -16.492159 | 0.153733 | 0.170200 | -10.333023 | 30153 |
| P2 | -13.027028 | 0.140898 | 0.186000 | -28.301836 | 6278737 |
| PH2 | -7.659955 | 0.218769 | 0.244000 | -15.832824 | 118456 |
| PH3 | -8.288560 | 0.348313 | 0.389000 | -25.531647 | 606056 |
| S2 | -20.260869 | 0.125860 | 0.164000 | -23.933039 | 11723081 |
| SO | -26.061106 | 0.154236 | 0.200700 | -29.156347 | 10576126 |
| SO2 | -42.040831 | 0.294596 | 0.414400 | -75.178079 | 10602735 |
| Si2 | -7.592499 | 0.096285 | 0.121000 | -15.508628 | 2061669 |
| Si2H6 | -11.267397 | 0.776820 | 0.849000 | -45.293883 | 12297841 |
| SiH2_1A1 | -4.969493 | 0.223265 | 0.243000 | -12.383783 | 32755 |
| SiH2_3B1 | -4.939612 | 0.193384 | 0.210000 | -10.426548 | 26983 |
| SiH3 | -5.579336 | 0.334047 | 0.363000 | -18.168153 | 418101 |
| SiH4 | -6.224826 | 0.480476 | 0.515000 | -21.664076 | 3474506 |
| SiO | -19.849364 | 0.261891 | 0.306700 | -28.117864 | 4210107 |
|---------+------------+----------+----------+--------------------+----------|
| | | | MAD | 22.928862981818188 | |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
***** MAD = 22.93
**** QMC with Jastrow
***** Table
#+NAME: dz-dmc-5.00
2020-07-13 12:38:20 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+--------------------+-------------------|----------|
| Na | -0.182031 | 0.000014 | | | | | | 20 |
| Li | -0.196327 | 0.000003 | | | | | | 263 |
| Be | -1.006664 | 0.000023 | | | | | | 6494 |
| C | -5.431907 | 0.000095 | | | | | | 2062 |
| F | -24.194681 | 0.000375 | | | | | | 1 |
| H | -0.500001 | 0.000005 | | | | | | 1 |
| O | -15.900981 | 0.000287 | | | | | | 541 |
| N | -9.798393 | 0.000165 | | | | | | 1 |
| P | -6.472602 | 0.000169 | | | | | | 2128 |
| Si | -3.765070 | 0.000086 | | | | | | 887 |
| Cl | -14.961838 | 0.000389 | | | | | | 4574 |
| S | -10.124174 | 0.000246 | | | | | | 278 |
|---------+------------+----------+----------+----------+-----------+--------------------+-------------------|----------|
| BeH | -1.578740 | 0.000073 | 0.072075 | 0.000077 | 0.079400 | -4.596315 | 0.048049 | 233 |
| C2H2 | -12.495567 | 0.000935 | 0.631751 | 0.000955 | 0.642400 | -6.682460 | 0.599080 | 6437284 |
| C2H4 | -13.747247 | 0.001348 | 0.883430 | 0.001362 | 0.899000 | -9.770419 | 0.854619 | 10042908 |
| C2H6 | -14.983154 | 0.001875 | 1.119336 | 0.001885 | 1.136900 | -11.021494 | 1.182746 | 15548822 |
| CH | -6.063608 | 0.000221 | 0.131700 | 0.000241 | 0.133900 | -1.380442 | 0.151133 | 4563 |
| CH2_1A1 | -6.716850 | 0.000513 | 0.284942 | 0.000522 | 0.288900 | -2.483772 | 0.327298 | 33173 |
| CH2_3B1 | -6.731493 | 0.000407 | 0.299585 | 0.000418 | 0.304100 | -2.833394 | 0.262557 | 32666 |
| CH3 | -7.415403 | 0.000733 | 0.483494 | 0.000739 | 0.490800 | -4.584446 | 0.463978 | 164563 |
| CH3Cl | -22.512288 | 0.002038 | 0.618541 | 0.002077 | 0.631000 | -7.818214 | 1.303594 | 14867432 |
| CH4 | -8.094119 | 0.000507 | 0.662210 | 0.000517 | 0.670300 | -5.076674 | 0.324265 | 1872343 |
| CN | -15.511895 | 0.000794 | 0.281595 | 0.000817 | 0.288800 | -4.521172 | 0.512399 | 4111066 |
| CO | -21.740734 | 0.000859 | 0.407845 | 0.000910 | 0.413700 | -3.673902 | 0.571331 | 3069921 |
| CO2 | -37.835298 | 0.002356 | 0.601428 | 0.002427 | 0.621400 | -12.532638 | 1.522941 | 10668509 |
| CS | -15.822427 | 0.001073 | 0.266345 | 0.001105 | 0.274000 | -4.803354 | 0.693625 | 4545205 |
| Cl2 | -30.012216 | 0.001912 | 0.088540 | 0.002064 | 0.094000 | -3.426197 | 1.295187 | 10038408 |
| ClF | -39.245174 | 0.002160 | 0.088654 | 0.002227 | 0.100100 | -7.182356 | 1.397462 | 12928114 |
| ClO | -30.954136 | 0.001757 | 0.091317 | 0.001822 | 0.104700 | -8.398101 | 1.143378 | 12144026 |
| F2 | -48.445320 | 0.002051 | 0.055957 | 0.002184 | 0.062200 | -3.917423 | 1.370273 | 5326459 |
| H2CO | -22.916768 | 0.001622 | 0.583878 | 0.001650 | 0.596700 | -8.045842 | 1.035418 | 11136605 |
| H2O | -17.258077 | 0.000196 | 0.357095 | 0.000348 | 0.371900 | -9.290509 | 0.218178 | 109105 |
| H2O2 | -33.210332 | 0.002973 | 0.408368 | 0.003028 | 0.429400 | -13.197551 | 1.900072 | 10985101 |
| H2S | -11.410339 | 0.000216 | 0.286164 | 0.000328 | 0.292000 | -3.662245 | 0.205664 | 256788 |
| H3COH | -24.130840 | 0.000815 | 0.797949 | 0.000869 | 0.818700 | -13.021543 | 0.545607 | 17678584 |
| H3CSH | -18.297173 | 0.002210 | 0.741090 | 0.002226 | 0.757000 | -9.983954 | 1.396599 | 16397010 |
| HCN | -16.219231 | 0.001067 | 0.488930 | 0.001084 | 0.496900 | -5.001235 | 0.680359 | 5180719 |
| HCO | -22.263419 | 0.001572 | 0.430530 | 0.001601 | 0.444700 | -8.891761 | 1.004345 | 12216859 |
| HCl | -15.630285 | 0.000882 | 0.168446 | 0.000964 | 0.171000 | -1.602747 | 0.605229 | 97332 |
| HF | -24.908712 | 0.000747 | 0.214030 | 0.000835 | 0.226100 | -7.574232 | 0.524267 | 27889 |
| HOCl | -31.616639 | 0.002357 | 0.253819 | 0.002406 | 0.264700 | -6.827851 | 1.509663 | 17238463 |
| Li2 | -0.431197 | 0.000014 | 0.038543 | 0.000015 | 0.038900 | -0.224216 | 0.009263 | 20 |
| LiF | -24.607924 | 0.000805 | 0.216915 | 0.000888 | 0.222000 | -3.190759 | 0.557103 | 28554 |
| LiH | -0.788570 | 0.000027 | 0.092242 | 0.000028 | 0.092430 | -0.117848 | 0.017467 | 42 |
| N2 | -19.949524 | 0.000705 | 0.352738 | 0.000778 | 0.364600 | -7.443594 | 0.488192 | 1768856 |
| N2H4 | -22.264424 | 0.000801 | 0.667636 | 0.000867 | 0.699600 | -20.057903 | 0.543954 | 14198240 |
| NH | -10.425639 | 0.000387 | 0.127246 | 0.000421 | 0.133500 | -3.924735 | 0.264033 | 33361 |
| NH2 | -11.079829 | 0.000701 | 0.281434 | 0.000720 | 0.290400 | -5.625967 | 0.451810 | 67055 |
| NH3 | -11.758725 | 0.000294 | 0.460330 | 0.000337 | 0.475500 | -9.519450 | 0.211690 | 456987 |
| NO | -25.931221 | 0.001273 | 0.231847 | 0.001315 | 0.244500 | -7.940176 | 0.825427 | 10368223 |
| Na2 | -0.390449 | 0.000037 | 0.026388 | 0.000046 | 0.026800 | -0.258761 | 0.029155 | 42 |
| NaCl | -15.303432 | 0.001280 | 0.159563 | 0.001338 | 0.157400 | 1.357367 | 0.839496 | 80657 |
| O2 | -31.985779 | 0.001232 | 0.183816 | 0.001359 | 0.192400 | -5.386395 | 0.852844 | 11523007 |
| OH | -16.565232 | 0.000569 | 0.164250 | 0.000637 | 0.170200 | -3.733473 | 0.399660 | 30153 |
| P2 | -13.120376 | 0.001124 | 0.175172 | 0.001174 | 0.186000 | -6.794374 | 0.736836 | 6278737 |
| PH2 | -7.711953 | 0.000628 | 0.239350 | 0.000651 | 0.244000 | -2.918033 | 0.408342 | 118456 |
| PH3 | -8.349229 | 0.000333 | 0.376626 | 0.000374 | 0.389000 | -7.764844 | 0.234377 | 606056 |
| S2 | -20.403220 | 0.001615 | 0.154872 | 0.001689 | 0.164000 | -5.727888 | 1.059555 | 11723081 |
| SO | -26.208035 | 0.001912 | 0.182880 | 0.001949 | 0.200700 | -11.182322 | 1.223248 | 10576126 |
| SO2 | -42.298542 | 0.003073 | 0.372405 | 0.003136 | 0.414400 | -26.352288 | 1.967774 | 10602735 |
| Si2 | -7.645622 | 0.000477 | 0.115481 | 0.000507 | 0.121000 | -3.463014 | 0.318418 | 2061669 |
| Si2H6 | -11.372804 | 0.001734 | 0.842660 | 0.001743 | 0.849000 | -3.978605 | 1.093720 | 12297841 |
| SiH2_1A1 | -5.007868 | 0.000444 | 0.242796 | 0.000453 | 0.243000 | -0.127880 | 0.284098 | 32755 |
| SiH2_3B1 | -4.974600 | 0.000423 | 0.209528 | 0.000432 | 0.210000 | -0.295994 | 0.270890 | 26983 |
| SiH3 | -5.623635 | 0.000182 | 0.358563 | 0.000202 | 0.363000 | -2.784482 | 0.126517 | 418101 |
| SiH4 | -6.277334 | 0.000611 | 0.512261 | 0.000617 | 0.515000 | -1.718715 | 0.387297 | 3474506 |
| SiO | -19.963125 | 0.001051 | 0.297073 | 0.001093 | 0.306700 | -6.040980 | 0.685650 | 4210107 |
|---------+------------+----------+----------+----------+-----------+--------------------+-------------------|----------|
| | | | | | | 6.1769510181818195 | 0.843234317831311 | |
2020-07-13 02:23:59 +02:00
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8= '(org-sbe "maderrformula" (data @5$8..@>>$8) )
2020-07-13 12:38:20 +02:00
***** MAD = 6.18 +/- 0.84
2020-07-13 02:23:59 +02:00
*** FCI
2020-06-12 00:57:41 +02:00
**** CIPSI
***** Table
#+NAME: dz-cipsi-inf
2020-07-13 02:23:59 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+------------+---------|
| Be | -1.000525 | | | | 21 |
| C | -5.409601 | | | | 456 |
| Cl | -14.874670 | | | | 11994 |
| F | -24.092712 | | | | 5108 |
| H | -0.499045 | | | | 1 |
| Li | -0.195611 | | | | 1 |
| N | -9.760494 | | | | 540 |
| Na | -0.174227 | | | | 1 |
| O | -15.830021 | | | | 2210 |
| P | -6.442091 | | | | 471 |
| S | -10.064312 | | | | 5056 |
| Si | -3.747834 | | | | 521 |
|---------+------------+----------+----------+------------+---------|
| BeH | -1.553678 | 0.054107 | 0.079400 | -15.871334 | 220 |
| C2H2 | -12.406308 | 0.589016 | 0.642400 | -33.499063 | 6454115 |
| C2H4 | -13.654291 | 0.838909 | 0.899000 | -37.707779 | 5034541 |
| C2H6 | -14.883776 | 1.070303 | 1.136900 | -41.790396 | 8598467 |
| CH | -6.030933 | 0.122287 | 0.133900 | -7.287361 | 4515 |
| CH2_1A1 | -6.674392 | 0.266701 | 0.288900 | -13.929894 | 34672 |
| CH2_3B1 | -6.693524 | 0.285832 | 0.304100 | -11.463058 | 33937 |
| CH3 | -7.368561 | 0.461825 | 0.490800 | -18.182134 | 166085 |
| CH3Cl | -22.365873 | 0.584466 | 0.631000 | -29.200268 | 7333845 |
| CH4 | -8.040301 | 0.634519 | 0.670300 | -22.452979 | 3099616 |
| CN | -15.420599 | 0.250505 | 0.288800 | -24.030615 | 4219016 |
| CO | -21.620625 | 0.381003 | 0.413700 | -20.517751 | 4068758 |
| CO2 | -37.628565 | 0.558923 | 0.621400 | -39.205250 | 6905562 |
| CS | -15.715849 | 0.241936 | 0.274000 | -20.120211 | 6400896 |
| Cl2 | -29.813061 | 0.063720 | 0.094000 | -19.001066 | 6484428 |
| ClF | -39.034108 | 0.066725 | 0.100100 | -20.942989 | 5740918 |
| ClO | -30.770645 | 0.065953 | 0.104700 | -24.314036 | 5667562 |
| F2 | -48.220427 | 0.035004 | 0.062200 | -17.066000 | 5523335 |
| H2CO | -22.787839 | 0.550127 | 0.596700 | -29.224860 | 5602854 |
| H2O | -17.164684 | 0.336572 | 0.371900 | -22.168529 | 109904 |
| H2O2 | -33.028553 | 0.370420 | 0.429400 | -37.010345 | 5197725 |
| H2S | -11.328300 | 0.265898 | 0.292000 | -16.379580 | 270940 |
| H3COH | -23.991137 | 0.755334 | 0.818700 | -39.762604 | 8668576 |
| H3CSH | -18.167888 | 0.697794 | 0.757000 | -37.152112 | 8551390 |
| HCN | -16.117008 | 0.447868 | 0.496900 | -30.767913 | 5338440 |
| HCO | -22.143105 | 0.404438 | 0.444700 | -25.264958 | 5140901 |
| HCl | -15.530706 | 0.156990 | 0.171000 | -8.791277 | 83389 |
| HF | -24.794333 | 0.202576 | 0.226100 | -14.761344 | 27271 |
| HOCl | -31.423955 | 0.220218 | 0.264700 | -27.912624 | 5003375 |
| Li2 | -0.429030 | 0.037807 | 0.038900 | -0.685881 | 20 |
| LiF | -24.483186 | 0.194863 | 0.222000 | -17.028990 | 30050 |
| LiH | -0.779466 | 0.084809 | 0.092430 | -4.782273 | 42 |
| N2 | -19.835410 | 0.314422 | 0.364600 | -31.487034 | 2995498 |
| N2H4 | -22.128697 | 0.611528 | 0.699600 | -55.265985 | 7312563 |
| NH | -10.374955 | 0.115416 | 0.133500 | -11.347816 | 19367 |
| NH2 | -11.017005 | 0.258421 | 0.290400 | -20.067280 | 135451 |
| NH3 | -11.686446 | 0.428816 | 0.475500 | -29.294652 | 939553 |
| NO | -25.793891 | 0.203376 | 0.244500 | -25.805458 | 6283996 |
| Na2 | -0.381541 | 0.033087 | 0.026800 | 3.945450 | 42 |
| NaCl | -15.184843 | 0.135946 | 0.157400 | -13.462618 | 80865 |
| O2 | -31.816781 | 0.156739 | 0.192400 | -22.377521 | 5570757 |
| OH | -16.481147 | 0.152081 | 0.170200 | -11.369835 | 32977 |
| P2 | -13.023492 | 0.139309 | 0.186000 | -29.298875 | 4532735 |
| PH2 | -7.657879 | 0.217697 | 0.244000 | -16.505552 | 118929 |
| PH3 | -8.286026 | 0.346799 | 0.389000 | -26.481581 | 857334 |
| S2 | -20.256329 | 0.127706 | 0.164000 | -22.775099 | 7259979 |
| SO | -26.048230 | 0.153898 | 0.200700 | -29.368798 | 5584211 |
| SO2 | -42.028164 | 0.303811 | 0.414400 | -69.395986 | 5055915 |
| Si2 | -7.591404 | 0.095736 | 0.121000 | -15.853532 | 2075688 |
| Si2H6 | -11.270753 | 0.780813 | 0.849000 | -42.788313 | 6185768 |
| SiH2_1A1 | -4.968424 | 0.222500 | 0.243000 | -12.864193 | 37524 |
| SiH2_3B1 | -4.938794 | 0.192869 | 0.210000 | -10.749905 | 25771 |
| SiH3 | -5.578071 | 0.333101 | 0.363000 | -18.762185 | 422854 |
| SiH4 | -6.222955 | 0.478939 | 0.515000 | -22.628450 | 2950551 |
| SiO | -19.838076 | 0.260221 | 0.306700 | -29.166345 | 4353545 |
|---------+------------+----------+----------+------------+---------|
| | | | MAD | 23.62 | |
2020-06-12 00:57:41 +02:00
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
***** MAD = 23.62
2020-06-24 00:14:18 +02:00
**** QMC with Jastrow
2020-06-12 00:57:41 +02:00
***** Table
#+NAME: dz-dmc-inf
2020-07-13 02:23:59 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+------------+----------+---------|
| Be | -1.007625 | 0.000014 | 0.000000 | 0.000020 | | | | 21 |
| C | -5.431715 | 0.000065 | 0.000000 | 0.000092 | | | | 456 |
| Cl | -14.962307 | 0.000256 | 0.000000 | 0.000362 | | | | 11994 |
| F | -24.193487 | 0.000257 | 0.000000 | 0.000363 | | | | 5108 |
| H | -0.499996 | 0.000007 | 0.000000 | 0.000010 | | | | 1 |
| Li | -0.196329 | 0.000004 | 0.000000 | 0.000006 | | | | 1 |
| N | -9.798226 | 0.000105 | 0.000000 | 0.000149 | | | | 540 |
| Na | -0.182136 | 0.000008 | 0.000000 | 0.000011 | | | | 1 |
| O | -15.900621 | 0.000176 | 0.000000 | 0.000249 | | | | 2210 |
| P | -6.472697 | 0.000089 | 0.000000 | 0.000126 | | | | 471 |
| S | -10.124922 | 0.000191 | 0.000000 | 0.000271 | | | | 5056 |
| Si | -3.765137 | 0.000063 | 0.000000 | 0.000089 | | | | 521 |
|---------+------------+----------+----------+----------+-----------+------------+----------+---------|
| BeH | -1.579924 | 0.000058 | 0.072304 | 0.000060 | 0.079400 | -4.452718 | 0.037652 | 220 |
| C2H2 | -12.491177 | 0.001978 | 0.627755 | 0.001982 | 0.642400 | -9.189949 | 1.243661 | 6454115 |
| C2H4 | -13.747858 | 0.002165 | 0.884445 | 0.002169 | 0.899000 | -9.133250 | 1.360919 | 5034541 |
| C2H6 | -14.980890 | 0.002993 | 1.117486 | 0.002996 | 1.136900 | -12.182781 | 1.880250 | 8598467 |
| CH | -6.063309 | 0.000142 | 0.131598 | 0.000156 | 0.133900 | -1.444348 | 0.098110 | 4515 |
| CH2_1A1 | -6.715937 | 0.000274 | 0.284230 | 0.000282 | 0.288900 | -2.930337 | 0.176733 | 34672 |
| CH2_3B1 | -6.730926 | 0.000247 | 0.299220 | 0.000256 | 0.304100 | -3.062465 | 0.160633 | 33937 |
| CH3 | -7.415930 | 0.000433 | 0.484228 | 0.000439 | 0.490800 | -4.124162 | 0.275260 | 166085 |
| CH3Cl | -22.511728 | 0.003261 | 0.617719 | 0.003272 | 0.631000 | -8.333880 | 2.053169 | 7333845 |
| CH4 | -8.092352 | 0.001733 | 0.660654 | 0.001735 | 0.670300 | -6.052881 | 1.088669 | 3099616 |
| CN | -15.511536 | 0.001716 | 0.281595 | 0.001721 | 0.288800 | -4.521091 | 1.079775 | 4219016 |
| CO | -21.740502 | 0.002046 | 0.408166 | 0.002055 | 0.413700 | -3.472682 | 1.289362 | 4068758 |
| CO2 | -37.838828 | 0.001777 | 0.605871 | 0.001812 | 0.621400 | -9.744893 | 1.137305 | 6905562 |
| CS | -15.809393 | 0.002280 | 0.252755 | 0.002289 | 0.274000 | -13.331407 | 1.436248 | 6400896 |
| Cl2 | -30.006770 | 0.001417 | 0.082156 | 0.001507 | 0.094000 | -7.432073 | 0.945753 | 6484428 |
| ClF | -39.247103 | 0.001471 | 0.091309 | 0.001515 | 0.100100 | -5.516449 | 0.950520 | 5740918 |
| ClO | -30.948491 | 0.002849 | 0.085563 | 0.002866 | 0.104700 | -12.008590 | 1.798595 | 5667562 |
| F2 | -48.437580 | 0.002788 | 0.050606 | 0.002835 | 0.062200 | -7.275352 | 1.779096 | 5523335 |
| H2CO | -22.914591 | 0.002667 | 0.582263 | 0.002674 | 0.596700 | -9.059348 | 1.677865 | 5602854 |
| H2O | -17.257153 | 0.000554 | 0.356541 | 0.000582 | 0.371900 | -9.637832 | 0.365219 | 109904 |
| H2O2 | -33.210861 | 0.001813 | 0.409628 | 0.001847 | 0.429400 | -12.406998 | 1.158935 | 5197725 |
| H2S | -11.410576 | 0.000694 | 0.285663 | 0.000720 | 0.292000 | -3.976713 | 0.451833 | 270940 |
| H3COH | -24.133288 | 0.001467 | 0.800970 | 0.001480 | 0.818700 | -11.126046 | 0.928505 | 8668576 |
| H3CSH | -18.293307 | 0.003131 | 0.736687 | 0.003138 | 0.757000 | -12.746473 | 1.969176 | 8551390 |
| HCN | -16.216313 | 0.002143 | 0.486376 | 0.002146 | 0.496900 | -6.603748 | 1.346757 | 5338440 |
| HCO | -22.262328 | 0.002545 | 0.429996 | 0.002552 | 0.444700 | -9.226696 | 1.601523 | 5140901 |
| HCl | -15.630053 | 0.000503 | 0.167751 | 0.000564 | 0.171000 | -2.039062 | 0.354034 | 83389 |
| HF | -24.908111 | 0.000426 | 0.214628 | 0.000498 | 0.226100 | -7.198764 | 0.312367 | 27271 |
| HOCl | -31.608392 | 0.001374 | 0.245468 | 0.001409 | 0.264700 | -12.068155 | 0.883968 | 5003375 |
| Li2 | -0.431300 | 0.000009 | 0.038642 | 0.000012 | 0.038900 | -0.162060 | 0.007643 | 20 |
| LiF | -24.606552 | 0.000507 | 0.216736 | 0.000568 | 0.222000 | -3.303261 | 0.356414 | 30050 |
| LiH | -0.788098 | 0.000017 | 0.091774 | 0.000019 | 0.092430 | -0.411737 | 0.011790 | 42 |
| N2 | -19.949099 | 0.001829 | 0.352648 | 0.001841 | 0.364600 | -7.499767 | 1.155305 | 2995498 |
| N2H4 | -22.254991 | 0.001486 | 0.658557 | 0.001501 | 0.699600 | -25.754667 | 0.941605 | 7312563 |
| NH | -10.425927 | 0.000232 | 0.127706 | 0.000255 | 0.133500 | -3.635724 | 0.159726 | 19367 |
| NH2 | -11.079579 | 0.000445 | 0.281362 | 0.000457 | 0.290400 | -5.671417 | 0.286744 | 135451 |
| NH3 | -11.758534 | 0.000858 | 0.460322 | 0.000865 | 0.475500 | -9.524365 | 0.542585 | 939553 |
| NO | -25.925608 | 0.002478 | 0.226761 | 0.002487 | 0.244500 | -11.131121 | 1.560528 | 6283996 |
| Na2 | -0.390694 | 0.000021 | 0.026422 | 0.000027 | 0.026800 | -0.237078 | 0.016780 | 42 |
| NaCl | -15.300352 | 0.001292 | 0.155910 | 0.001317 | 0.157400 | -0.935284 | 0.826560 | 80865 |
| O2 | -31.978613 | 0.002212 | 0.177370 | 0.002240 | 0.192400 | -9.431204 | 1.405783 | 5570757 |
| OH | -16.563942 | 0.000322 | 0.163325 | 0.000367 | 0.170200 | -4.313827 | 0.230286 | 32977 |
| P2 | -13.109626 | 0.002003 | 0.164231 | 0.002011 | 0.186000 | -13.660387 | 1.262016 | 4532735 |
| PH2 | -7.712455 | 0.000403 | 0.239766 | 0.000413 | 0.244000 | -2.656750 | 0.259404 | 118929 |
| PH3 | -8.350324 | 0.000878 | 0.377640 | 0.000883 | 0.389000 | -7.128757 | 0.553934 | 857334 |
| S2 | -20.401043 | 0.002564 | 0.151199 | 0.002593 | 0.164000 | -8.032937 | 1.626850 | 7259979 |
| SO | -26.212229 | 0.002411 | 0.186686 | 0.002425 | 0.200700 | -8.794218 | 1.521950 | 5584211 |
| SO2 | -42.290926 | 0.002157 | 0.364762 | 0.002194 | 0.414400 | -31.148522 | 1.377029 | 5055915 |
| Si2 | -7.640979 | 0.000961 | 0.110705 | 0.000969 | 0.121000 | -6.460521 | 0.608056 | 2075688 |
| Si2H6 | -11.365871 | 0.002677 | 0.835623 | 0.002680 | 0.849000 | -8.394027 | 1.681992 | 6185768 |
| SiH2_1A1 | -5.006581 | 0.000257 | 0.241453 | 0.000265 | 0.243000 | -0.970756 | 0.166341 | 37524 |
| SiH2_3B1 | -4.974331 | 0.000249 | 0.209203 | 0.000258 | 0.210000 | -0.499925 | 0.161639 | 25771 |
| SiH3 | -5.624316 | 0.000625 | 0.359192 | 0.000629 | 0.363000 | -2.389674 | 0.394463 | 422854 |
| SiH4 | -6.276132 | 0.001187 | 0.511013 | 0.001189 | 0.515000 | -2.502072 | 0.746197 | 2950551 |
| SiO | -19.954964 | 0.002217 | 0.289206 | 0.002225 | 0.306700 | -10.977712 | 1.396411 | 4353545 |
|---------+------------+----------+----------+----------+-----------+------------+----------+---------|
| | | | | | | 7.38 | 1.08 | |
2020-06-12 00:57:41 +02:00
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8= '(org-sbe "maderrformula" (data @5$8..@>>$8) )
2020-06-24 00:14:18 +02:00
***** MAD = 7.38 +/- 1.08
2020-07-13 12:38:20 +02:00
*** Optimal mu
**** QMC with Jastrow
***** Table
#+NAME: dz-dmc-opt
| | Total E | | Delta E | | Reference | Error | |
| | Hartree | | Hartree | | Hartree | kcal/mol | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| Be | -1.007961 | 0.000022 | | | | | |
| C | -5.432013 | 0.000206 | | | | | |
| Cl | -14.962307 | 0.000512 | | | | | |
| F | -24.194931 | 0.000739 | | | | | |
| H | -0.500022 | 0.000032 | | | | | |
| Li | -0.196348 | 0.000020 | | | | | |
| N | -9.798642 | 0.000312 | | | | | |
| Na | -0.182144 | 0.000028 | | | | | |
| O | -15.901711 | 0.000538 | | | | | |
| P | -6.472749 | 0.000369 | | | | | |
| S | -10.124922 | 0.000382 | | | | | |
| Si | -3.765137 | 0.000126 | | | | | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| BeH | -1.580513 | 0.000407 | 0.072529 | 0.000409 | 0.079400 | -4.311370 | 0.256387 |
| C2H2 | -12.497801 | 0.001694 | 0.633731 | 0.001745 | 0.642400 | -5.440198 | 1.094694 |
| C2H4 | -13.749665 | 0.003523 | 0.885550 | 0.003550 | 0.899000 | -8.440135 | 2.227440 |
| C2H6 | -14.986262 | 0.003724 | 1.122103 | 0.003752 | 1.136900 | -9.285391 | 2.354431 |
| CH | -6.064142 | 0.000457 | 0.132106 | 0.000503 | 0.133900 | -1.125627 | 0.315451 |
| CH2_1A1 | -6.716895 | 0.001010 | 0.284838 | 0.001033 | 0.288900 | -2.549197 | 0.647975 |
| CH2_3B1 | -6.731543 | 0.000876 | 0.299486 | 0.000903 | 0.304100 | -2.895331 | 0.566423 |
| CH3 | -7.416233 | 0.000531 | 0.484153 | 0.000577 | 0.490800 | -4.170871 | 0.362191 |
| CH3Cl | -22.512392 | 0.004245 | 0.618006 | 0.004282 | 0.631000 | -8.153865 | 2.687107 |
| CH4 | -8.095023 | 0.000712 | 0.662922 | 0.000752 | 0.670300 | -4.629957 | 0.472087 |
| CN | -15.513634 | 0.001488 | 0.282979 | 0.001535 | 0.288800 | -3.652924 | 0.962969 |
| CO | -21.742290 | 0.001696 | 0.408566 | 0.001791 | 0.413700 | -3.221699 | 1.124128 |
| CO2 | -37.838828 | 0.003554 | 0.603393 | 0.003719 | 0.621400 | -11.299824 | 2.333753 |
| CS | -15.822821 | 0.002003 | 0.265886 | 0.002050 | 0.274000 | -5.091867 | 1.286186 |
| Cl2 | -30.015283 | 0.004435 | 0.090669 | 0.004552 | 0.094000 | -2.090487 | 2.856457 |
| ClF | -39.247103 | 0.002942 | 0.089865 | 0.003076 | 0.100100 | -6.422690 | 1.930437 |
| ClO | -30.955721 | 0.003402 | 0.091703 | 0.003483 | 0.104700 | -8.155559 | 2.185336 |
| F2 | -48.445326 | 0.004050 | 0.055463 | 0.004311 | 0.062200 | -4.227347 | 2.705486 |
| H2CO | -22.917151 | 0.003311 | 0.583383 | 0.003361 | 0.596700 | -8.356802 | 2.109346 |
| H2O | -17.259143 | 0.001461 | 0.357388 | 0.001558 | 0.371900 | -9.106676 | 0.977963 |
| H2O2 | -33.212018 | 0.004669 | 0.408552 | 0.004792 | 0.429400 | -13.082140 | 3.007219 |
| H2S | -11.410615 | 0.000390 | 0.285649 | 0.000550 | 0.292000 | -3.985504 | 0.345063 |
| H3COH | -24.133288 | 0.002934 | 0.799476 | 0.002993 | 0.818700 | -12.063503 | 1.877998 |
| H3CSH | -18.299331 | 0.004557 | 0.742307 | 0.004580 | 0.757000 | -9.219753 | 2.873830 |
| HCN | -16.220753 | 0.001826 | 0.490076 | 0.001864 | 0.496900 | -4.282254 | 1.169659 |
| HCO | -22.267303 | 0.003310 | 0.433557 | 0.003360 | 0.444700 | -6.992344 | 2.108338 |
| HCl | -15.630371 | 0.001893 | 0.168042 | 0.001961 | 0.171000 | -1.855924 | 1.230837 |
| HF | -24.910464 | 0.001192 | 0.215511 | 0.001403 | 0.226100 | -6.644641 | 0.880240 |
| HOCl | -31.616696 | 0.004825 | 0.252656 | 0.004882 | 0.264700 | -7.557479 | 3.063281 |
| Li2 | -0.431466 | 0.000036 | 0.038770 | 0.000054 | 0.038900 | -0.081451 | 0.033708 |
| LiF | -24.608830 | 0.001551 | 0.217551 | 0.001718 | 0.222000 | -2.791729 | 1.078113 |
| LiH | -0.788766 | 0.000031 | 0.092396 | 0.000049 | 0.092430 | -0.021586 | 0.030456 |
| N2 | -19.952487 | 0.001049 | 0.355203 | 0.001221 | 0.364600 | -5.896962 | 0.765953 |
| N2H4 | -22.269902 | 0.004250 | 0.672530 | 0.004297 | 0.699600 | -16.986696 | 2.696516 |
| NH | -10.426484 | 0.000798 | 0.127820 | 0.000857 | 0.133500 | -3.564320 | 0.537853 |
| NH2 | -11.080989 | 0.001362 | 0.282303 | 0.001399 | 0.290400 | -5.081011 | 0.877824 |
| NH3 | -11.760519 | 0.000387 | 0.461811 | 0.000507 | 0.475500 | -8.589922 | 0.317897 |
| NO | -25.934536 | 0.002075 | 0.234183 | 0.002166 | 0.244500 | -6.474334 | 1.359054 |
| Na2 | -0.391093 | 0.000166 | 0.026804 | 0.000175 | 0.026800 | 0.002761 | 0.109755 |
| NaCl | -15.311160 | 0.005178 | 0.166709 | 0.005204 | 0.157400 | 5.841616 | 3.265409 |
| O2 | -31.985878 | 0.002795 | 0.182456 | 0.002995 | 0.192400 | -6.240085 | 1.879195 |
| OH | -16.565762 | 0.001070 | 0.164028 | 0.001198 | 0.170200 | -3.872678 | 0.751627 |
| P2 | -13.121588 | 0.002097 | 0.176090 | 0.002223 | 0.186000 | -6.218310 | 1.395203 |
| PH2 | -7.712455 | 0.000806 | 0.239662 | 0.000889 | 0.244000 | -2.722138 | 0.557797 |
| PH3 | -8.350324 | 0.001756 | 0.377509 | 0.001797 | 0.389000 | -7.210717 | 1.127629 |
| S2 | -20.403404 | 0.003266 | 0.153560 | 0.003354 | 0.164000 | -6.551016 | 2.104848 |
| SO | -26.212229 | 0.004822 | 0.185596 | 0.004867 | 0.200700 | -9.477911 | 3.054056 |
| SO2 | -42.299896 | 0.006614 | 0.371552 | 0.006711 | 0.414400 | -26.887737 | 4.211488 |
| Si2 | -7.645724 | 0.000950 | 0.115450 | 0.000983 | 0.121000 | -3.482806 | 0.616932 |
| Si2H6 | -11.373082 | 0.003867 | 0.842676 | 0.003880 | 0.849000 | -3.968499 | 2.434911 |
| SiH2_1A1 | -5.007910 | 0.000865 | 0.242729 | 0.000877 | 0.243000 | -0.169992 | 0.550061 |
| SiH2_3B1 | -4.974640 | 0.000755 | 0.209459 | 0.000768 | 0.210000 | -0.339169 | 0.482194 |
| SiH3 | -5.624316 | 0.001250 | 0.359113 | 0.001260 | 0.363000 | -2.439131 | 0.790661 |
| SiH4 | -6.277691 | 0.000996 | 0.512466 | 0.001012 | 0.515000 | -1.589922 | 0.634946 |
| SiO | -19.963415 | 0.001961 | 0.296567 | 0.002038 | 0.306700 | -6.358245 | 1.278712 |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| | | | | | | 5.84 | 1.75 |
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8= '(org-sbe "maderrformula" (data @5$8..@>>$8) )
***** MAD = 5.84 +/- 1.75
2020-06-08 01:23:18 +02:00
** pVTZ, BFD
2020-07-13 02:23:59 +02:00
*** CCSD(T)
2020-06-08 01:23:18 +02:00
**** Table
2020-06-12 00:57:41 +02:00
#+NAME: tz-ccsdt
2020-06-08 01:23:18 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -1.008436 | | | |
| C | -5.427472 | | | |
| Cl | -14.945398 | | | |
| F | -24.163293 | | | |
| H | -0.499043 | | | |
| Li | -0.196093 | | | |
| N | -9.790590 | | | |
| Na | -0.181799 | | | |
| O | -15.882204 | | | |
| P | -6.468767 | | | |
| S | -10.115047 | | | |
| Si | -3.762765 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.581711 | 0.074232 | 0.079400 | -3.242985 |
| C2H2 | -12.478674 | 0.625645 | 0.642400 | -10.513868 |
| C2H4 | -13.727519 | 0.876404 | 0.899000 | -14.179031 |
| C2H6 | -14.960797 | 1.111596 | 1.136900 | -15.878341 |
2020-06-26 15:19:33 +02:00
| CH | -6.056141 | 0.129627 | 0.133900 | -2.681602 |
2020-06-08 01:23:18 +02:00
| CH2_1A1 | -6.705994 | 0.280436 | 0.288900 | -5.311028 |
| CH2_3B1 | -6.722273 | 0.296716 | 0.304100 | -4.633521 |
| CH3 | -7.404435 | 0.479834 | 0.490800 | -6.880995 |
| CH3Cl | -22.480675 | 0.610676 | 0.631000 | -12.753600 |
| CH4 | -8.080865 | 0.657222 | 0.670300 | -8.206828 |
| CN | -15.488160 | 0.270098 | 0.288800 | -11.735518 |
| CO | -21.710194 | 0.400519 | 0.413700 | -8.271300 |
| CO2 | -37.788022 | 0.596143 | 0.621400 | -15.849245 |
| CS | -15.802251 | 0.259732 | 0.274000 | -8.953503 |
2020-06-26 15:19:33 +02:00
| Cl2 | -29.974170 | 0.083373 | 0.094000 | -6.668402 |
| ClF | -39.196743 | 0.088052 | 0.100100 | -7.560187 |
| ClO | -30.917944 | 0.090342 | 0.104700 | -9.010093 |
2020-06-08 01:23:18 +02:00
| F2 | -48.379472 | 0.052887 | 0.062200 | -5.843976 |
| H2CO | -22.885687 | 0.577926 | 0.596700 | -11.781052 |
| H2O | -17.231656 | 0.351366 | 0.371900 | -12.885154 |
| H2O2 | -33.161842 | 0.399349 | 0.429400 | -18.857479 |
| H2S | -11.395638 | 0.282505 | 0.292000 | -5.958152 |
| H3COH | -24.096496 | 0.790649 | 0.818700 | -17.602030 |
| H3CSH | -18.271027 | 0.732336 | 0.757000 | -15.476709 |
| HCN | -16.195829 | 0.478724 | 0.496900 | -11.405350 |
| HCO | -22.235478 | 0.426760 | 0.444700 | -11.257525 |
2020-06-26 15:19:33 +02:00
| HCl | -15.609599 | 0.165158 | 0.171000 | -3.665860 |
2020-06-08 01:23:18 +02:00
| HF | -24.873550 | 0.211214 | 0.226100 | -9.341166 |
| HOCl | -31.571555 | 0.244910 | 0.264700 | -12.418209 |
| Li2 | -0.431324 | 0.039137 | 0.038900 | 0.148744 |
| LiF | -24.571797 | 0.212411 | 0.222000 | -6.016966 |
| LiH | -0.786075 | 0.090939 | 0.092430 | -0.935801 |
| N2 | -19.923964 | 0.342783 | 0.364600 | -13.690245 |
| N2H4 | -22.232092 | 0.654740 | 0.699600 | -28.150360 |
| NH | -10.413905 | 0.124271 | 0.133500 | -5.791039 |
| NH2 | -11.064019 | 0.275343 | 0.290400 | -9.448561 |
| NH3 | -11.740597 | 0.452878 | 0.475500 | -14.195353 |
| NO | -25.898524 | 0.225730 | 0.244500 | -11.778343 |
2020-06-26 15:19:33 +02:00
| Na2 | -0.390139 | 0.026540 | 0.026800 | -0.163335 |
| NaCl | -15.275523 | 0.148325 | 0.157400 | -5.694556 |
2020-06-08 01:23:18 +02:00
| O2 | -31.942255 | 0.177847 | 0.192400 | -9.131896 |
| OH | -16.541168 | 0.159921 | 0.170200 | -6.450081 |
| P2 | -13.102262 | 0.164729 | 0.186000 | -13.347871 |
| PH2 | -7.703585 | 0.236733 | 0.244000 | -4.560283 |
| PH3 | -8.339517 | 0.373622 | 0.389000 | -9.650012 |
| S2 | -20.378843 | 0.148748 | 0.164000 | -9.570940 |
2020-06-26 15:19:33 +02:00
| SO | -26.182182 | 0.184931 | 0.200700 | -9.895046 |
| SO2 | -42.259095 | 0.379640 | 0.414400 | -21.811970 |
2020-06-08 01:23:18 +02:00
| Si2 | -7.636796 | 0.111266 | 0.121000 | -6.107879 |
| Si2H6 | -11.357558 | 0.837770 | 0.849000 | -7.046836 |
| SiH2_1A1 | -5.001166 | 0.240315 | 0.243000 | -1.684898 |
| SiH2_3B1 | -4.969181 | 0.208330 | 0.210000 | -1.047681 |
| SiH3 | -5.617793 | 0.357899 | 0.363000 | -3.201007 |
| SiH4 | -6.269768 | 0.510831 | 0.515000 | -2.615881 |
| SiO | -19.935621 | 0.290652 | 0.306700 | -10.070160 |
|---------+------------+----------+----------+------------|
| | | | MAD | 9.11 |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
**** MAD = 9.11
2020-07-13 02:23:59 +02:00
*** DFT
2020-06-08 01:23:18 +02:00
**** PBE
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: tz-pbe
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.995991 | | | |
| C | -5.419118 | | | |
| Cl | -14.944194 | | | |
| F | -24.193196 | | | |
| H | -0.497460 | | | |
| Li | -0.200687 | | | |
| N | -9.787241 | | | |
| Na | -0.187487 | | | |
| O | -15.899796 | | | |
| P | -6.463623 | | | |
| S | -10.113356 | | | |
| Si | -3.765007 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.580650 | 0.087199 | 0.079400 | 4.894017 |
| C2H2 | -12.486965 | 0.653810 | 0.642400 | 7.159796 |
| C2H4 | -13.735055 | 0.906981 | 0.899000 | 5.007887 |
| C2H6 | -14.964553 | 1.141559 | 1.136900 | 2.923734 |
2020-06-26 15:19:33 +02:00
| CH | -6.051717 | 0.135139 | 0.133900 | 0.777688 |
2020-06-12 00:57:41 +02:00
| CH2_1A1 | -6.697363 | 0.283326 | 0.288900 | -3.497800 |
| CH2_3B1 | -6.728559 | 0.314522 | 0.304100 | 6.539772 |
| CH3 | -7.408198 | 0.496701 | 0.490800 | 3.702898 |
| CH3Cl | -22.488662 | 0.632970 | 0.631000 | 1.236350 |
| CH4 | -8.079635 | 0.670679 | 0.670300 | 0.237715 |
| CN | -15.509687 | 0.303328 | 0.288800 | 9.116634 |
| CO | -21.732795 | 0.413881 | 0.413700 | 0.113545 |
| CO2 | -37.857917 | 0.639206 | 0.621400 | 11.173671 |
| CS | -15.808394 | 0.275919 | 0.274000 | 1.204396 |
2020-06-26 15:19:33 +02:00
| Cl2 | -29.988660 | 0.100271 | 0.094000 | 3.935165 |
| ClF | -39.243727 | 0.106336 | 0.100100 | 3.913345 |
| ClO | -30.962770 | 0.118780 | 0.104700 | 8.835315 |
2020-06-12 00:57:41 +02:00
| F2 | -48.457231 | 0.070838 | 0.062200 | 5.420598 |
| H2CO | -22.917097 | 0.603264 | 0.596700 | 4.118822 |
| H2O | -17.252686 | 0.357971 | 0.371900 | -8.740856 |
| H2O2 | -33.216050 | 0.421539 | 0.429400 | -4.932762 |
| H2S | -11.396219 | 0.287944 | 0.292000 | -2.545448 |
| H3COH | -24.124195 | 0.815443 | 0.818700 | -2.043976 |
| H3CSH | -18.279257 | 0.756944 | 0.757000 | -0.034932 |
| HCN | -16.211030 | 0.507212 | 0.496900 | 6.470739 |
| HCO | -22.272333 | 0.455960 | 0.444700 | 7.065490 |
2020-06-26 15:19:33 +02:00
| HCl | -15.608881 | 0.167227 | 0.171000 | -2.367787 |
2020-06-12 00:57:41 +02:00
| HF | -24.903909 | 0.213253 | 0.226100 | -8.061664 |
| HOCl | -31.605991 | 0.264541 | 0.264700 | -0.100055 |
| Li2 | -0.428730 | 0.027355 | 0.038900 | -7.244695 |
| LiF | -24.607418 | 0.213534 | 0.222000 | -5.312317 |
| LiH | -0.783761 | 0.085614 | 0.092430 | -4.277016 |
| N2 | -19.944031 | 0.369549 | 0.364600 | 3.105646 |
| N2H4 | -22.260667 | 0.696348 | 0.699600 | -2.040800 |
| NH | -10.424248 | 0.139547 | 0.133500 | 3.794796 |
| NH2 | -11.076950 | 0.294791 | 0.290400 | 2.755123 |
| NH3 | -11.750531 | 0.470912 | 0.475500 | -2.878996 |
| NO | -25.943718 | 0.256682 | 0.244500 | 7.644064 |
2020-06-26 15:19:33 +02:00
| Na2 | -0.393856 | 0.018882 | 0.026800 | -4.968665 |
| NaCl | -15.278649 | 0.146967 | 0.157400 | -6.546793 |
2020-06-12 00:57:41 +02:00
| O2 | -32.009634 | 0.210042 | 0.192400 | 11.070235 |
| OH | -16.564199 | 0.166943 | 0.170200 | -2.043735 |
| P2 | -13.116488 | 0.189243 | 0.186000 | 2.034774 |
| PH2 | -7.707406 | 0.248864 | 0.244000 | 3.052369 |
| PH3 | -8.339672 | 0.383670 | 0.389000 | -3.344494 |
| S2 | -20.403913 | 0.177201 | 0.164000 | 8.283867 |
2020-06-26 15:19:33 +02:00
| SO | -26.225336 | 0.212184 | 0.200700 | 7.206144 |
| SO2 | -42.334579 | 0.421631 | 0.414400 | 4.537734 |
2020-06-12 00:57:41 +02:00
| Si2 | -7.656755 | 0.126741 | 0.121000 | 3.602451 |
| Si2H6 | -11.347111 | 0.832340 | 0.849000 | -10.454500 |
| SiH2_1A1 | -4.997928 | 0.238002 | 0.243000 | -3.136498 |
| SiH2_3B1 | -4.973696 | 0.213769 | 0.210000 | 2.365398 |
| SiH3 | -5.615863 | 0.358477 | 0.363000 | -2.838362 |
| SiH4 | -6.259303 | 0.504458 | 0.515000 | -6.615368 |
| SiO | -19.964948 | 0.300145 | 0.306700 | -4.113561 |
|---------+------------+----------+----------+------------|
| | | | | 4.57 |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
2020-06-08 01:23:18 +02:00
***** MAD = 4.57
**** BLYP
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: tz-blyp
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.990724 | | | |
| C | -5.412035 | | | |
| Cl | -14.919266 | | | |
| F | -24.195703 | | | |
| H | -0.495143 | | | |
| Li | -0.196415 | | | |
| N | -9.773575 | | | |
| Na | -0.183293 | | | |
| O | -15.895611 | | | |
| P | -6.436111 | | | |
| S | -10.087796 | | | |
| Si | -3.745916 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.576501 | 0.090634 | 0.079400 | 7.049468 |
| C2H2 | -12.442751 | 0.628395 | 0.642400 | -8.788532 |
| C2H4 | -13.683411 | 0.878768 | 0.899000 | -12.695652 |
| C2H6 | -14.904358 | 1.109429 | 1.136900 | -17.238068 |
2020-06-26 15:19:33 +02:00
| CH | -6.042774 | 0.135595 | 0.133900 | 1.063769 |
2020-06-12 00:57:41 +02:00
| CH2_1A1 | -6.685429 | 0.283108 | 0.288900 | -3.634447 |
| CH2_3B1 | -6.705222 | 0.302901 | 0.304100 | -0.752635 |
| CH3 | -7.384027 | 0.486563 | 0.490800 | -2.659044 |
| CH3Cl | -22.426873 | 0.610143 | 0.631000 | -13.088176 |
| CH4 | -8.051779 | 0.659172 | 0.670300 | -6.983033 |
| CN | -15.473092 | 0.287482 | 0.288800 | -0.826773 |
| CO | -21.705111 | 0.397465 | 0.413700 | -10.187534 |
| CO2 | -37.806732 | 0.603475 | 0.621400 | -11.248075 |
| CS | -15.760496 | 0.260665 | 0.274000 | -8.367819 |
2020-06-26 15:19:33 +02:00
| Cl2 | -29.925185 | 0.086653 | 0.094000 | -4.610273 |
| ClF | -39.211343 | 0.096374 | 0.100100 | -2.338174 |
| ClO | -30.921408 | 0.106531 | 0.104700 | 1.148990 |
2020-06-12 00:57:41 +02:00
| F2 | -48.456313 | 0.064907 | 0.062200 | 1.698944 |
| H2CO | -22.881225 | 0.583293 | 0.596700 | -8.413018 |
| H2O | -17.237978 | 0.352081 | 0.371900 | -12.436373 |
| H2O2 | -33.189432 | 0.407925 | 0.429400 | -13.475759 |
| H2S | -11.363324 | 0.285243 | 0.292000 | -4.240357 |
| H3COH | -24.080384 | 0.792166 | 0.818700 | -16.650319 |
| H3CSH | -18.213982 | 0.733579 | 0.757000 | -14.696914 |
| HCN | -16.172336 | 0.491583 | 0.496900 | -3.336267 |
| HCO | -22.239825 | 0.437036 | 0.444700 | -4.809541 |
2020-06-26 15:19:33 +02:00
| HCl | -15.578024 | 0.163615 | 0.171000 | -4.634269 |
2020-06-12 00:57:41 +02:00
| HF | -24.900105 | 0.209259 | 0.226100 | -10.568046 |
| HOCl | -31.560892 | 0.250872 | 0.264700 | -8.677149 |
| Li2 | -0.423039 | 0.030210 | 0.038900 | -5.453102 |
| LiF | -24.606894 | 0.214776 | 0.222000 | -4.533028 |
| LiH | -0.786019 | 0.094462 | 0.092430 | 1.274872 |
| N2 | -19.908692 | 0.361542 | 0.364600 | -1.918770 |
| N2H4 | -22.209436 | 0.681714 | 0.699600 | -11.223336 |
| NH | -10.409081 | 0.140364 | 0.133500 | 4.306933 |
| NH2 | -11.058095 | 0.294235 | 0.290400 | 2.406227 |
| NH3 | -11.726008 | 0.467004 | 0.475500 | -5.331044 |
| NO | -25.914237 | 0.245052 | 0.244500 | 0.346439 |
2020-06-26 15:19:33 +02:00
| Na2 | -0.387892 | 0.021306 | 0.026800 | -3.447793 |
| NaCl | -15.248963 | 0.146404 | 0.157400 | -6.900326 |
2020-06-12 00:57:41 +02:00
| O2 | -31.984541 | 0.193320 | 0.192400 | 0.577220 |
| OH | -16.555878 | 0.165124 | 0.170200 | -3.185129 |
| P2 | -13.059180 | 0.186958 | 0.186000 | 0.601303 |
| PH2 | -7.679821 | 0.253424 | 0.244000 | 5.913901 |
| PH3 | -8.310387 | 0.388847 | 0.389000 | -0.095742 |
| S2 | -20.338710 | 0.163119 | 0.164000 | -0.553088 |
2020-06-26 15:19:33 +02:00
| SO | -26.183279 | 0.199872 | 0.200700 | -0.519508 |
| SO2 | -42.274016 | 0.394998 | 0.414400 | -12.174640 |
2020-06-12 00:57:41 +02:00
| Si2 | -7.609889 | 0.118058 | 0.121000 | -1.846244 |
| Si2H6 | -11.301180 | 0.838491 | 0.849000 | -6.594540 |
| SiH2_1A1 | -4.981718 | 0.245516 | 0.243000 | 1.578798 |
| SiH2_3B1 | -4.950108 | 0.213906 | 0.210000 | 2.451146 |
| SiH3 | -5.595816 | 0.364471 | 0.363000 | 0.923186 |
| SiH4 | -6.241116 | 0.514629 | 0.515000 | -0.232952 |
| SiO | -19.938421 | 0.296894 | 0.306700 | -6.153216 |
|---------+------------+----------+----------+------------|
| | | | | 5.58 |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
2020-06-08 01:23:18 +02:00
***** MAD = 5.58
**** PBE0
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: tz-pbe0
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.997403 | | | |
| C | -5.421836 | | | |
| Cl | -14.950473 | | | |
| F | -24.191931 | | | |
| H | -0.499425 | | | |
| Li | -0.201027 | | | |
| N | -9.791806 | | | |
| Na | -0.187580 | | | |
| O | -15.900347 | | | |
| P | -6.467784 | | | |
| S | -10.118287 | | | |
| Si | -3.766385 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.583607 | 0.086779 | 0.079400 | 4.630417 |
| C2H2 | -12.483540 | 0.641017 | 0.642400 | -0.867601 |
| C2H4 | -13.738962 | 0.897589 | 0.899000 | -0.885439 |
| C2H6 | -14.976908 | 1.136684 | 1.136900 | -0.135562 |
2020-06-26 15:19:33 +02:00
| CH | -6.053762 | 0.132501 | 0.133900 | -0.878119 |
2020-06-12 00:57:41 +02:00
| CH2_1A1 | -6.700648 | 0.279961 | 0.288900 | -5.609285 |
| CH2_3B1 | -6.733658 | 0.312971 | 0.304100 | 5.566845 |
| CH3 | -7.414741 | 0.494629 | 0.490800 | 2.402552 |
| CH3Cl | -22.497175 | 0.626590 | 0.631000 | -2.767530 |
| CH4 | -8.087640 | 0.668102 | 0.670300 | -1.378975 |
| CN | -15.491495 | 0.277853 | 0.288800 | -6.869428 |
| CO | -21.719381 | 0.397198 | 0.413700 | -10.355225 |
| CO2 | -37.829845 | 0.607314 | 0.621400 | -8.839069 |
| CS | -15.800526 | 0.260403 | 0.274000 | -8.532254 |
2020-06-26 15:19:33 +02:00
| Cl2 | -29.992501 | 0.091554 | 0.094000 | -1.534621 |
| ClF | -39.232663 | 0.090259 | 0.100100 | -6.175081 |
| ClO | -30.950426 | 0.099605 | 0.104700 | -3.196895 |
2020-06-12 00:57:41 +02:00
| F2 | -48.427906 | 0.044044 | 0.062200 | -11.392800 |
| H2CO | -22.906759 | 0.585725 | 0.596700 | -6.886885 |
| H2O | -17.248357 | 0.349159 | 0.371900 | -14.270335 |
| H2O2 | -33.195453 | 0.395908 | 0.429400 | -21.016443 |
| H2S | -11.401668 | 0.284530 | 0.292000 | -4.687354 |
| H3COH | -24.122893 | 0.803008 | 0.818700 | -9.846612 |
| H3CSH | -18.287977 | 0.750152 | 0.757000 | -4.297097 |
| HCN | -16.200224 | 0.487156 | 0.496900 | -6.114165 |
| HCO | -22.258027 | 0.436419 | 0.444700 | -5.196545 |
2020-06-26 15:19:33 +02:00
| HCl | -15.614960 | 0.165061 | 0.171000 | -3.726559 |
2020-06-12 00:57:41 +02:00
| HF | -24.898354 | 0.206998 | 0.226100 | -11.986513 |
| HOCl | -31.597823 | 0.247577 | 0.264700 | -10.744900 |
| Li2 | -0.429693 | 0.027640 | 0.038900 | -7.065499 |
| LiF | -24.596813 | 0.203856 | 0.222000 | -11.385494 |
| LiH | -0.784788 | 0.084336 | 0.092430 | -5.079099 |
| N2 | -19.928903 | 0.345292 | 0.364600 | -12.116270 |
| N2H4 | -22.257466 | 0.676153 | 0.699600 | -14.713280 |
| NH | -10.425865 | 0.134634 | 0.133500 | 0.711350 |
| NH2 | -11.077845 | 0.287188 | 0.290400 | -2.015515 |
| NH3 | -11.751984 | 0.461902 | 0.475500 | -8.532720 |
| NO | -25.923450 | 0.231297 | 0.244500 | -8.285315 |
2020-06-26 15:19:33 +02:00
| Na2 | -0.394033 | 0.018873 | 0.026800 | -4.974234 |
| NaCl | -15.283835 | 0.145782 | 0.157400 | -7.290276 |
2020-06-12 00:57:41 +02:00
| O2 | -31.984919 | 0.184225 | 0.192400 | -5.130183 |
| OH | -16.561463 | 0.161690 | 0.170200 | -5.340024 |
| P2 | -13.109172 | 0.173603 | 0.186000 | -7.779456 |
| PH2 | -7.712147 | 0.245512 | 0.244000 | 0.948883 |
| PH3 | -8.345644 | 0.379583 | 0.389000 | -5.909120 |
| S2 | -20.401825 | 0.165251 | 0.164000 | 0.785044 |
2020-06-26 15:19:33 +02:00
| SO | -26.211842 | 0.193207 | 0.200700 | -4.701706 |
| SO2 | -42.303546 | 0.384565 | 0.414400 | -18.721908 |
2020-06-12 00:57:41 +02:00
| Si2 | -7.653405 | 0.120635 | 0.121000 | -0.229187 |
| Si2H6 | -11.363882 | 0.834559 | 0.849000 | -9.061833 |
| SiH2_1A1 | -5.001358 | 0.236123 | 0.243000 | -4.315690 |
| SiH2_3B1 | -4.978607 | 0.213371 | 0.210000 | 2.115412 |
| SiH3 | -5.623570 | 0.358908 | 0.363000 | -2.567531 |
| SiH4 | -6.269705 | 0.505619 | 0.515000 | -5.886768 |
| SiO | -19.948316 | 0.281583 | 0.306700 | -15.760880 |
|---------+------------+----------+----------+------------|
| | | | | 6.40 |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
2020-06-08 01:23:18 +02:00
***** MAD = 6.40
**** B3LYP
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: tz-b3lyp
2020-06-08 01:23:18 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -1.001064 | | | |
| C | -5.432579 | | | |
| Cl | -14.960253 | | | |
| F | -24.226363 | | | |
| H | -0.500247 | | | |
| Li | -0.200497 | | | |
| N | -9.801065 | | | |
| Na | -0.187080 | | | |
| O | -15.923078 | | | |
| P | -6.464760 | | | |
| S | -10.122081 | | | |
| Si | -3.766551 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.592187 | 0.090876 | 0.079400 | 7.201446 |
| C2H2 | -12.494274 | 0.628623 | 0.642400 | -8.645039 |
| C2H4 | -13.751531 | 0.885387 | 0.899000 | -8.542116 |
| C2H6 | -14.989941 | 1.123304 | 1.136900 | -8.531671 |
2020-06-26 15:19:33 +02:00
| CH | -6.068218 | 0.135393 | 0.133900 | 0.936957 |
2020-06-08 01:23:18 +02:00
| CH2_1A1 | -6.718234 | 0.285162 | 0.288900 | -2.345487 |
| CH2_3B1 | -6.738986 | 0.305914 | 0.304100 | 1.138201 |
| CH3 | -7.424792 | 0.491474 | 0.490800 | 0.422772 |
| CH3Cl | -22.509544 | 0.615972 | 0.631000 | -9.430071 |
| CH4 | -8.100245 | 0.666680 | 0.670300 | -2.271412 |
| CN | -15.505811 | 0.272167 | 0.288800 | -10.437318 |
| CO | -21.747159 | 0.391502 | 0.413700 | -13.929547 |
| CO2 | -37.870086 | 0.591351 | 0.621400 | -18.855819 |
| CS | -15.808673 | 0.254014 | 0.274000 | -12.541678 |
2020-06-26 15:19:33 +02:00
| Cl2 | -30.004344 | 0.083838 | 0.094000 | -6.376706 |
| ClF | -39.275124 | 0.088509 | 0.100100 | -7.273579 |
| ClO | -30.979586 | 0.096255 | 0.104700 | -5.299467 |
2020-06-08 01:23:18 +02:00
| F2 | -48.501355 | 0.048629 | 0.062200 | -8.515754 |
| H2CO | -22.936484 | 0.580334 | 0.596700 | -10.269904 |
| H2O | -17.275461 | 0.351890 | 0.371900 | -12.556392 |
| H2O2 | -33.245379 | 0.398729 | 0.429400 | -19.246046 |
| H2S | -11.410104 | 0.287530 | 0.292000 | -2.804710 |
| H3COH | -24.153635 | 0.796992 | 0.818700 | -13.621906 |
| H3CSH | -18.296977 | 0.741331 | 0.757000 | -9.832294 |
| HCN | -16.217584 | 0.483693 | 0.496900 | -8.287407 |
| HCO | -22.285837 | 0.429934 | 0.444700 | -9.266125 |
2020-06-26 15:19:33 +02:00
| HCl | -15.625330 | 0.164831 | 0.171000 | -3.871087 |
2020-06-08 01:23:18 +02:00
| HF | -24.935022 | 0.208413 | 0.226100 | -11.098820 |
| HOCl | -31.628720 | 0.245143 | 0.264700 | -12.272272 |
| Li2 | -0.432351 | 0.031357 | 0.038900 | -4.733448 |
| LiF | -24.637498 | 0.210638 | 0.222000 | -7.129861 |
| LiH | -0.795469 | 0.094726 | 0.092430 | 1.440471 |
| N2 | -19.950292 | 0.348162 | 0.364600 | -10.315058 |
| N2H4 | -22.282112 | 0.678996 | 0.699600 | -12.929499 |
| NH | -10.439126 | 0.137814 | 0.133500 | 2.707283 |
| NH2 | -11.093834 | 0.292276 | 0.290400 | 1.177336 |
| NH3 | -11.769157 | 0.467352 | 0.475500 | -5.113110 |
| NO | -25.955135 | 0.230992 | 0.244500 | -8.476416 |
2020-06-26 15:19:33 +02:00
| Na2 | -0.396296 | 0.022136 | 0.026800 | -2.926456 |
| NaCl | -15.295499 | 0.148166 | 0.157400 | -5.794155 |
2020-06-08 01:23:18 +02:00
| O2 | -32.025725 | 0.179569 | 0.192400 | -8.051430 |
| OH | -16.587322 | 0.163998 | 0.170200 | -3.892121 |
| P2 | -13.107901 | 0.178382 | 0.186000 | -4.780522 |
| PH2 | -7.719460 | 0.254207 | 0.244000 | 6.404796 |
| PH3 | -8.356920 | 0.391420 | 0.389000 | 1.518645 |
| S2 | -20.402174 | 0.158012 | 0.164000 | -3.757373 |
2020-06-26 15:19:33 +02:00
| SO | -26.235507 | 0.190348 | 0.200700 | -6.495673 |
| SO2 | -42.346045 | 0.377809 | 0.414400 | -22.961482 |
2020-06-08 01:23:18 +02:00
| Si2 | -7.649142 | 0.116040 | 0.121000 | -3.112604 |
| Si2H6 | -11.387458 | 0.852876 | 0.849000 | 2.432198 |
| SiH2_1A1 | -5.014671 | 0.247626 | 0.243000 | 2.903058 |
| SiH2_3B1 | -4.983754 | 0.216709 | 0.210000 | 4.210211 |
| SiH3 | -5.636906 | 0.369615 | 0.363000 | 4.150912 |
| SiH4 | -6.289854 | 0.522317 | 0.515000 | 4.591301 |
| SiO | -19.977315 | 0.287685 | 0.306700 | -11.931853 |
|---------+------------+----------+----------+------------|
| | | | | 7.27 |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
***** MAD = 7.27
2020-07-13 02:23:59 +02:00
*** $\mu=0$
2020-06-08 01:23:18 +02:00
**** CIPSI
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: tz-cipsi-0.00
2020-07-13 02:23:59 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+------------+------|
| Be | -0.995992 | | | | 5 |
| C | -5.415558 | | | | 15 |
| Cl | -14.940443 | | | | 16 |
| F | -24.189715 | | | | 31 |
| H | -0.500912 | | | | 1 |
| Li | -0.196167 | | | | 1 |
| N | -9.782786 | | | | 29 |
| Na | -0.181859 | | | | 1 |
| O | -15.894323 | | | | 49 |
| P | -6.462420 | | | | 13 |
| S | -10.109303 | | | | 19 |
| Si | -3.762540 | | | | 9 |
|---------+------------+----------+----------+------------+------|
| BeH | -1.578351 | 0.081447 | 0.079400 | 1.284579 | 13 |
| C2H2 | -12.486658 | 0.653717 | 0.642400 | 7.101799 | 47 |
| C2H4 | -13.734919 | 0.900154 | 0.899000 | 0.724062 | 95 |
| C2H6 | -14.964457 | 1.127868 | 1.136900 | -5.667860 | 191 |
| CH | -6.048645 | 0.132174 | 0.133900 | -1.082932 | 33 |
| CH2_1A1 | -6.697257 | 0.279875 | 0.288900 | -5.663400 | 47 |
| CH2_3B1 | -6.720982 | 0.303599 | 0.304100 | -0.314363 | 73 |
| CH3 | -7.404619 | 0.486325 | 0.490800 | -2.808176 | 72 |
| CH3Cl | -22.488560 | 0.629822 | 0.631000 | -0.738983 | 191 |
| CH4 | -8.079908 | 0.660702 | 0.670300 | -6.023073 | 95 |
| CN | -15.505024 | 0.306679 | 0.288800 | 11.219545 | 84 |
| CO | -21.732585 | 0.422703 | 0.413700 | 5.649403 | 95 |
| CO2 | -37.857754 | 0.653548 | 0.621400 | 20.173326 | 191 |
| CS | -15.808316 | 0.283454 | 0.274000 | 5.932583 | 95 |
| Cl2 | -29.988360 | 0.107474 | 0.094000 | 8.455052 | 47 |
| ClF | -39.243422 | 0.113264 | 0.100100 | 8.260677 | 95 |
| ClO | -30.958747 | 0.123980 | 0.104700 | 12.098658 | 240 |
| F2 | -48.456767 | 0.077338 | 0.062200 | 9.498968 | 47 |
| H2CO | -22.916997 | 0.605291 | 0.596700 | 5.390807 | 191 |
| H2O | -17.252411 | 0.356263 | 0.371900 | -9.812252 | 23 |
| H2O2 | -33.215957 | 0.425486 | 0.429400 | -2.455895 | 191 |
| H2S | -11.396005 | 0.284877 | 0.292000 | -4.469499 | 23 |
| H3COH | -24.124753 | 0.811223 | 0.818700 | -4.691679 | 383 |
| H3CSH | -18.278207 | 0.749697 | 0.757000 | -4.582609 | 383 |
| HCN | -16.210857 | 0.511600 | 0.496900 | 9.224172 | 95 |
| HCO | -22.269427 | 0.458633 | 0.444700 | 8.743064 | 299 |
| HCl | -15.608318 | 0.166963 | 0.171000 | -2.532958 | 11 |
| HF | -24.903995 | 0.213369 | 0.226100 | -7.988970 | 47 |
| HOCl | -31.605570 | 0.269892 | 0.264700 | 3.258070 | 191 |
| Li2 | -0.428677 | 0.036343 | 0.038900 | -1.604381 | 5 |
| LiF | -24.606297 | 0.220415 | 0.222000 | -0.994505 | 23 |
| LiH | -0.783411 | 0.086332 | 0.092430 | -3.826415 | 5 |
| N2 | -19.943963 | 0.378390 | 0.364600 | 8.653352 | 47 |
| N2H4 | -22.260976 | 0.691755 | 0.699600 | -4.922720 | 383 |
| NH | -10.418508 | 0.134810 | 0.133500 | 0.821781 | 81 |
| NH2 | -11.073200 | 0.288590 | 0.290400 | -1.136001 | 71 |
| NH3 | -11.750439 | 0.464916 | 0.475500 | -6.641476 | 23 |
| NO | -25.940809 | 0.263699 | 0.244500 | 12.047451 | 157 |
| Na2 | -0.393635 | 0.029917 | 0.026800 | 1.956080 | 5 |
| NaCl | -15.277559 | 0.155257 | 0.157400 | -1.344670 | 11 |
| O2 | -32.004245 | 0.215599 | 0.192400 | 14.557367 | 90 |
| OH | -16.560764 | 0.165529 | 0.170200 | -2.931389 | 73 |
| P2 | -13.116300 | 0.191460 | 0.186000 | 3.426198 | 23 |
| PH2 | -7.703892 | 0.239648 | 0.244000 | -2.730835 | 72 |
| PH3 | -8.339400 | 0.374244 | 0.389000 | -9.259387 | 47 |
| S2 | -20.400926 | 0.182319 | 0.164000 | 11.495056 | 91 |
| SO | -26.221277 | 0.217650 | 0.200700 | 10.636558 | 167 |
| SO2 | -42.334377 | 0.436426 | 0.414400 | 13.821823 | 384 |
| Si2 | -7.651773 | 0.126693 | 0.121000 | 3.572196 | 43 |
| Si2H6 | -11.345989 | 0.815437 | 0.849000 | -21.061197 | 191 |
| SiH2_1A1 | -4.997705 | 0.233341 | 0.243000 | -6.061354 | 47 |
| SiH2_3B1 | -4.968252 | 0.203888 | 0.210000 | -3.835575 | 67 |
| SiH3 | -5.612396 | 0.347120 | 0.363000 | -9.965140 | 137 |
| SiH4 | -6.259889 | 0.493701 | 0.515000 | -13.365151 | 95 |
| SiO | -19.964628 | 0.307765 | 0.306700 | 0.668260 | 47 |
|---------+------------+----------+----------+------------+------|
| | | | MAD | 6.31 | |
2020-06-08 01:23:18 +02:00
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
***** MAD = 6.31
2020-06-12 00:57:41 +02:00
**** QMC with Jastrow
2020-06-08 01:23:18 +02:00
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: tz-dmc-0.00
2020-07-13 02:23:59 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+------------+----------+------|
| Be | -0.997691 | 0.000015 | 0.000000 | 0.000021 | | | | 5 |
| C | -5.417028 | 0.000023 | 0.000000 | 0.000033 | | | | 15 |
| Cl | -14.941519 | 0.000042 | 0.000000 | 0.000060 | | | | 16 |
| F | -24.189637 | 0.000067 | 0.000000 | 0.000095 | | | | 31 |
| H | -0.500002 | 0.000008 | 0.000000 | 0.000011 | | | | 1 |
| Li | -0.196419 | 0.000002 | 0.000000 | 0.000003 | | | | 1 |
| N | -9.789446 | 0.000116 | 0.000000 | 0.000164 | | | | 29 |
| Na | -0.182142 | 0.000003 | 0.000000 | 0.000004 | | | | 1 |
| O | -15.893331 | 0.000156 | 0.000000 | 0.000220 | | | | 49 |
| P | -6.462465 | 0.000029 | 0.000000 | 0.000042 | | | | 13 |
| S | -10.108990 | 0.000033 | 0.000000 | 0.000047 | | | | 19 |
| Si | -3.758559 | 0.000026 | 0.000000 | 0.000037 | | | | 9 |
|---------+------------+----------+----------+----------+-----------+------------+----------+------|
| BeH | -1.587371 | 0.000685 | 0.089678 | 0.000685 | 0.079400 | 6.449530 | 0.430013 | 13 |
| C2H2 | -12.491119 | 0.000143 | 0.657059 | 0.000151 | 0.642400 | 9.198847 | 0.094977 | 47 |
| C2H4 | -13.744313 | 0.000153 | 0.910249 | 0.000163 | 0.899000 | 7.058664 | 0.102040 | 95 |
| C2H6 | -14.985780 | 0.000267 | 1.151713 | 0.000275 | 1.136900 | 9.295102 | 0.172290 | 191 |
| CH | -6.049921 | 0.000042 | 0.132891 | 0.000048 | 0.133900 | -0.633032 | 0.030199 | 33 |
| CH2_1A1 | -6.705087 | 0.000064 | 0.288055 | 0.000070 | 0.288900 | -0.530061 | 0.044019 | 47 |
| CH2_3B1 | -6.726587 | 0.000039 | 0.309555 | 0.000048 | 0.304100 | 3.423191 | 0.030193 | 73 |
| CH3 | -7.414304 | 0.000072 | 0.497270 | 0.000079 | 0.490800 | 4.060166 | 0.049375 | 72 |
| CH3Cl | -22.492938 | 0.000675 | 0.634386 | 0.000677 | 0.631000 | 2.124594 | 0.425075 | 191 |
| CH4 | -8.094450 | 0.000070 | 0.677415 | 0.000080 | 0.670300 | 4.464655 | 0.050041 | 95 |
| CN | -15.488826 | 0.000099 | 0.282352 | 0.000154 | 0.288800 | -4.046143 | 0.096917 | 84 |
| CO | -21.724654 | 0.000105 | 0.414295 | 0.000189 | 0.413700 | 0.373618 | 0.118741 | 95 |
| CO2 | -37.830280 | 0.000259 | 0.626591 | 0.000406 | 0.621400 | 3.257186 | 0.254561 | 191 |
| CS | -15.795598 | 0.000131 | 0.269580 | 0.000138 | 0.274000 | -2.773893 | 0.086306 | 95 |
| Cl2 | -29.976179 | 0.000188 | 0.093141 | 0.000206 | 0.094000 | -0.538747 | 0.129335 | 47 |
| ClF | -39.225737 | 0.000248 | 0.094581 | 0.000260 | 0.100100 | -3.463180 | 0.163182 | 95 |
| ClO | -30.932152 | 0.000271 | 0.097302 | 0.000315 | 0.104700 | -4.642333 | 0.197734 | 240 |
| F2 | -48.426862 | 0.001154 | 0.047588 | 0.001161 | 0.062200 | -9.169431 | 0.728730 | 47 |
| H2CO | -22.910378 | 0.000231 | 0.600016 | 0.000280 | 0.596700 | 2.080514 | 0.175622 | 191 |
| H2O | -17.256879 | 0.000058 | 0.363544 | 0.000167 | 0.371900 | -5.243288 | 0.104655 | 23 |
| H2O2 | -33.198133 | 0.000311 | 0.411468 | 0.000440 | 0.429400 | -11.252768 | 0.276385 | 191 |
| H2S | -11.398220 | 0.000062 | 0.289227 | 0.000072 | 0.292000 | -1.740360 | 0.045276 | 23 |
| H3COH | -24.131832 | 0.000446 | 0.821466 | 0.000474 | 0.818700 | 1.735401 | 0.297488 | 383 |
| H3CSH | -18.285696 | 0.000340 | 0.759671 | 0.000344 | 0.757000 | 1.676056 | 0.215762 | 383 |
| HCN | -16.206981 | 0.000106 | 0.500506 | 0.000159 | 0.496900 | 2.262684 | 0.099662 | 95 |
| HCO | -22.254871 | 0.000219 | 0.444511 | 0.000270 | 0.444700 | -0.118796 | 0.169367 | 299 |
| HCl | -15.611015 | 0.000052 | 0.169494 | 0.000067 | 0.171000 | -0.944764 | 0.042175 | 11 |
| HF | -24.908333 | 0.000114 | 0.218694 | 0.000133 | 0.226100 | -4.647615 | 0.083317 | 47 |
| HOCl | -31.591584 | 0.000264 | 0.256733 | 0.000310 | 0.264700 | -4.999669 | 0.194331 | 191 |
| Li2 | -0.427761 | 0.000012 | 0.034924 | 0.000013 | 0.038900 | -2.494725 | 0.007906 | 5 |
| LiF | -24.609167 | 0.000104 | 0.223111 | 0.000124 | 0.222000 | 0.697301 | 0.077810 | 23 |
| LiH | -0.788072 | 0.000014 | 0.091652 | 0.000016 | 0.092430 | -0.488367 | 0.010340 | 5 |
| N2 | -19.933846 | 0.000123 | 0.354955 | 0.000262 | 0.364600 | -6.052491 | 0.164617 | 47 |
| N2H4 | -22.262509 | 0.000229 | 0.683610 | 0.000327 | 0.699600 | -10.033741 | 0.205384 | 383 |
| NH | -10.418696 | 0.000055 | 0.129248 | 0.000129 | 0.133500 | -2.667891 | 0.080786 | 81 |
| NH2 | -11.075456 | 0.000060 | 0.286006 | 0.000131 | 0.290400 | -2.756996 | 0.082387 | 71 |
| NH3 | -11.758903 | 0.000071 | 0.469451 | 0.000138 | 0.475500 | -3.795498 | 0.086373 | 23 |
| NO | -25.914957 | 0.000143 | 0.232181 | 0.000241 | 0.244500 | -7.730181 | 0.151360 | 157 |
| Na2 | -0.391236 | 0.000015 | 0.026952 | 0.000016 | 0.026800 | 0.095162 | 0.009813 | 5 |
| NaCl | -15.281468 | 0.000073 | 0.157807 | 0.000084 | 0.157400 | 0.255489 | 0.052819 | 11 |
| O2 | -31.970240 | 0.000181 | 0.183579 | 0.000360 | 0.192400 | -5.535555 | 0.226038 | 90 |
| OH | -16.559080 | 0.000074 | 0.165748 | 0.000172 | 0.170200 | -2.793854 | 0.108167 | 73 |
| P2 | -13.100373 | 0.000070 | 0.175443 | 0.000091 | 0.186000 | -6.624373 | 0.057243 | 23 |
| PH2 | -7.704866 | 0.000059 | 0.242398 | 0.000068 | 0.244000 | -1.005493 | 0.042425 | 72 |
| PH3 | -8.344545 | 0.000060 | 0.382074 | 0.000071 | 0.389000 | -4.345991 | 0.044616 | 47 |
| S2 | -20.379447 | 0.000128 | 0.161467 | 0.000144 | 0.164000 | -1.589492 | 0.090531 | 91 |
| SO | -26.199816 | 0.000166 | 0.197496 | 0.000230 | 0.200700 | -2.010676 | 0.144225 | 167 |
| SO2 | -42.301927 | 0.000561 | 0.406276 | 0.000642 | 0.414400 | -5.097743 | 0.402960 | 384 |
| Si2 | -7.632480 | 0.000083 | 0.115361 | 0.000098 | 0.121000 | -3.538251 | 0.061258 | 43 |
| Si2H6 | -11.371770 | 0.000425 | 0.854641 | 0.000431 | 0.849000 | 3.539634 | 0.270357 | 191 |
| SiH2_1A1 | -5.002718 | 0.000059 | 0.244155 | 0.000066 | 0.243000 | 0.724775 | 0.041604 | 47 |
| SiH2_3B1 | -4.971805 | 0.000060 | 0.213242 | 0.000067 | 0.210000 | 2.034166 | 0.042232 | 67 |
| SiH3 | -5.623075 | 0.000093 | 0.364510 | 0.000100 | 0.363000 | 0.947580 | 0.062550 | 137 |
| SiH4 | -6.277757 | 0.000145 | 0.519191 | 0.000151 | 0.515000 | 2.629616 | 0.094560 | 95 |
| SiO | -19.955719 | 0.000131 | 0.303829 | 0.000205 | 0.306700 | -1.801746 | 0.128826 | 47 |
|---------+------------+----------+----------+----------+-----------+------------+----------+------|
| | | | | | | 3.52 | 0.19 | |
2020-06-08 01:23:18 +02:00
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8= '(org-sbe "maderrformula" (data @5$8..@>>$8) )
2020-06-12 00:57:41 +02:00
***** MAD = 3.52 +/- 0.19
2020-07-13 02:23:59 +02:00
*** $\mu=1/4$
2020-06-08 01:23:18 +02:00
**** CIPSI
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: tz-cipsi-0.25
2020-07-13 02:23:59 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+------------+-------|
| Be | -0.994638 | | | | 13 |
| C | -5.418798 | | | | 18 |
| Cl | -14.939612 | | | | 127 |
| F | -24.191803 | | | | 31 |
| H | -0.498892 | | | | 1 |
| Li | -0.198879 | | | | 1 |
| N | -9.787920 | | | | 29 |
| Na | -0.184562 | | | | 1 |
| O | -15.896821 | | | | 42 |
| P | -6.462610 | | | | 61 |
| S | -10.108434 | | | | 122 |
| Si | -3.760535 | | | | 55 |
|---------+------------+----------+----------+------------+-------|
| BeH | -1.580067 | 0.086537 | 0.079400 | 4.478799 | 13 |
| C2H2 | -12.488247 | 0.652867 | 0.642400 | 6.568077 | 740 |
| C2H4 | -13.737941 | 0.904777 | 0.899000 | 3.625083 | 904 |
| C2H6 | -14.971590 | 1.140641 | 1.136900 | 2.347662 | 6100 |
| CH | -6.049247 | 0.131557 | 0.133900 | -1.470090 | 66 |
| CH2_1A1 | -6.698159 | 0.281577 | 0.288900 | -4.595339 | 171 |
| CH2_3B1 | -6.723904 | 0.307321 | 0.304100 | 2.021468 | 145 |
| CH3 | -7.407165 | 0.491690 | 0.490800 | 0.558782 | 162 |
| CH3Cl | -22.488919 | 0.633833 | 0.631000 | 1.777928 | 7505 |
| CH4 | -8.082097 | 0.667731 | 0.670300 | -1.612386 | 411 |
| CN | -15.500503 | 0.293785 | 0.288800 | 3.128016 | 631 |
| CO | -21.736860 | 0.421241 | 0.413700 | 4.731779 | 410 |
| CO2 | -37.860561 | 0.648121 | 0.621400 | 16.767976 | 1516 |
| CS | -15.801669 | 0.274437 | 0.274000 | 0.274226 | 2396 |
| Cl2 | -29.982036 | 0.102812 | 0.094000 | 5.529465 | 2816 |
| ClF | -39.243721 | 0.112307 | 0.100100 | 7.659794 | 795 |
| ClO | -30.955604 | 0.119172 | 0.104700 | 9.081158 | 1948 |
| F2 | -48.459597 | 0.075991 | 0.062200 | 8.654136 | 90 |
| H2CO | -22.920253 | 0.606850 | 0.596700 | 6.369094 | 763 |
| H2O | -17.255917 | 0.361313 | 0.371900 | -6.643652 | 47 |
| H2O2 | -33.221051 | 0.429625 | 0.429400 | 0.141428 | 673 |
| H2S | -11.392667 | 0.286450 | 0.292000 | -3.482939 | 337 |
| H3COH | -24.132017 | 0.820830 | 0.818700 | 1.336494 | 3021 |
| H3CSH | -18.278197 | 0.755397 | 0.757000 | -1.005804 | 16693 |
| HCN | -16.212193 | 0.506583 | 0.496900 | 6.076107 | 939 |
| HCO | -22.272113 | 0.457603 | 0.444700 | 8.096455 | 1414 |
| HCl | -15.606246 | 0.167743 | 0.171000 | -2.044105 | 184 |
| HF | -24.907592 | 0.216897 | 0.226100 | -5.775072 | 46 |
| HOCl | -31.605676 | 0.270351 | 0.264700 | 3.546025 | 1785 |
| Li2 | -0.427789 | 0.030031 | 0.038900 | -5.565398 | 11 |
| LiF | -24.612130 | 0.221448 | 0.222000 | -0.346485 | 23 |
| LiH | -0.785226 | 0.087455 | 0.092430 | -3.122037 | 5 |
| N2 | -19.946137 | 0.370297 | 0.364600 | 3.574839 | 206 |
| N2H4 | -22.267523 | 0.696115 | 0.699600 | -2.186674 | 10976 |
| NH | -10.420498 | 0.133686 | 0.133500 | 0.116507 | 83 |
| NH2 | -11.075118 | 0.289414 | 0.290400 | -0.618891 | 152 |
| NH3 | -11.753609 | 0.469013 | 0.475500 | -4.070381 | 192 |
| NO | -25.943535 | 0.258795 | 0.244500 | 8.969957 | 344 |
| Na2 | -0.390144 | 0.021020 | 0.026800 | -3.627266 | 11 |
| NaCl | -15.278156 | 0.153981 | 0.157400 | -2.145167 | 386 |
| O2 | -32.006548 | 0.212906 | 0.192400 | 12.867864 | 170 |
| OH | -16.563056 | 0.167343 | 0.170200 | -1.792747 | 78 |
| P2 | -13.101771 | 0.176550 | 0.186000 | -5.929775 | 2543 |
| PH2 | -7.700424 | 0.240030 | 0.244000 | -2.491448 | 610 |
| PH3 | -8.335707 | 0.376421 | 0.389000 | -7.893557 | 889 |
| S2 | -20.389744 | 0.172876 | 0.164000 | 5.569710 | 4209 |
| SO | -26.219941 | 0.214686 | 0.200700 | 8.776544 | 2239 |
| SO2 | -42.335431 | 0.433355 | 0.414400 | 11.894683 | 12283 |
| Si2 | -7.635373 | 0.114303 | 0.121000 | -4.202640 | 2332 |
| Si2H6 | -11.347478 | 0.833056 | 0.849000 | -10.005301 | 29250 |
| SiH2_1A1 | -4.994242 | 0.235923 | 0.243000 | -4.441145 | 302 |
| SiH2_3B1 | -4.967755 | 0.209435 | 0.210000 | -0.354267 | 269 |
| SiH3 | -5.612778 | 0.355567 | 0.363000 | -4.664510 | 1302 |
| SiH4 | -6.260591 | 0.504488 | 0.515000 | -6.596281 | 2019 |
| SiO | -19.964953 | 0.307597 | 0.306700 | 0.562795 | 845 |
|---------+------------+----------+----------+------------+-------|
| | | | MAD | 4.58 | |
2020-06-08 01:23:18 +02:00
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
***** MAD = 4.58
**** QMC with Jastrow
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: tz-dmc-0.25
2020-07-13 02:23:59 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+------------+----------|-------|
| Be | -1.001590 | 0.000043 | 0.000000 | 0.000061 | | | | 13 |
| C | -5.417927 | 0.000054 | 0.000000 | 0.000077 | | | | 18 |
| Cl | -14.944713 | 0.000094 | 0.000000 | 0.000132 | | | | 127 |
| F | -24.189771 | 0.000124 | 0.000000 | 0.000175 | | | | 31 |
| H | -0.500003 | 0.000003 | 0.000000 | 0.000005 | | | | 1 |
| Li | -0.196326 | 0.000001 | 0.000000 | 0.000002 | | | | 1 |
| N | -9.789147 | 0.000096 | 0.000000 | 0.000136 | | | | 29 |
| Na | -0.182144 | 0.000002 | 0.000000 | 0.000002 | | | | 1 |
| O | -15.892839 | 0.000100 | 0.000000 | 0.000141 | | | | 42 |
| P | -6.464868 | 0.000110 | 0.000000 | 0.000155 | | | | 61 |
| S | -10.111848 | 0.000104 | 0.000000 | 0.000147 | | | | 122 |
| Si | -3.760170 | 0.000093 | 0.000000 | 0.000131 | | | | 55 |
|---------+------------+----------+----------+----------+-----------+------------+----------|-------|
| BeH | -1.587681 | 0.000968 | 0.086088 | 0.000969 | 0.079400 | 4.196953 | 0.608289 | 13 |
| C2H2 | -12.494217 | 0.000740 | 0.658358 | 0.000748 | 0.642400 | 10.013558 | 0.469329 | 740 |
| C2H4 | -13.746026 | 0.000731 | 0.910159 | 0.000739 | 0.899000 | 7.002674 | 0.463846 | 904 |
| C2H6 | -14.985624 | 0.001553 | 1.149751 | 0.001557 | 1.136900 | 8.064219 | 0.977011 | 6100 |
| CH | -6.051869 | 0.000149 | 0.133939 | 0.000158 | 0.133900 | 0.024473 | 0.099450 | 66 |
| CH2_1A1 | -6.707438 | 0.000168 | 0.289504 | 0.000177 | 0.288900 | 0.379233 | 0.110949 | 171 |
| CH2_3B1 | -6.727000 | 0.000195 | 0.309066 | 0.000202 | 0.304100 | 3.116501 | 0.127051 | 145 |
| CH3 | -7.414502 | 0.000267 | 0.496566 | 0.000273 | 0.490800 | 3.618093 | 0.171155 | 162 |
| CH3Cl | -22.497204 | 0.000814 | 0.634555 | 0.000821 | 0.631000 | 2.230530 | 0.515259 | 7505 |
| CH4 | -8.094889 | 0.000260 | 0.676949 | 0.000266 | 0.670300 | 4.172378 | 0.166671 | 411 |
| CN | -15.493316 | 0.000323 | 0.286242 | 0.000342 | 0.288800 | -1.605145 | 0.214493 | 631 |
| CO | -21.727277 | 0.000591 | 0.416512 | 0.000602 | 0.413700 | 1.764715 | 0.377752 | 410 |
| CO2 | -37.834494 | 0.001061 | 0.630891 | 0.001081 | 0.621400 | 5.955412 | 0.678100 | 1516 |
| CS | -15.801754 | 0.000473 | 0.271980 | 0.000487 | 0.274000 | -1.267778 | 0.305696 | 2396 |
| Cl2 | -29.983444 | 0.000262 | 0.094019 | 0.000322 | 0.094000 | 0.011860 | 0.202027 | 2816 |
| ClF | -39.230571 | 0.001266 | 0.096087 | 0.001275 | 0.100100 | -2.518353 | 0.800330 | 795 |
| ClO | -30.938412 | 0.001326 | 0.100861 | 0.001333 | 0.104700 | -2.409223 | 0.836426 | 1948 |
| F2 | -48.427172 | 0.001422 | 0.047629 | 0.001443 | 0.062200 | -9.143526 | 0.905584 | 90 |
| H2CO | -22.912668 | 0.000971 | 0.601896 | 0.000978 | 0.596700 | 3.260448 | 0.613736 | 763 |
| H2O | -17.256742 | 0.000138 | 0.363897 | 0.000170 | 0.371900 | -5.021915 | 0.106972 | 47 |
| H2O2 | -33.198202 | 0.001182 | 0.412518 | 0.001199 | 0.429400 | -10.593674 | 0.752184 | 673 |
| H2S | -11.401024 | 0.000473 | 0.289170 | 0.000485 | 0.292000 | -1.775791 | 0.304069 | 337 |
| H3COH | -24.134729 | 0.001455 | 0.823950 | 0.001459 | 0.818700 | 3.294480 | 0.915545 | 3021 |
| H3CSH | -18.292972 | 0.003027 | 0.763185 | 0.003029 | 0.757000 | 3.881053 | 1.900931 | 16693 |
| HCN | -16.209478 | 0.000514 | 0.502401 | 0.000525 | 0.496900 | 3.451700 | 0.329653 | 939 |
| HCO | -22.258099 | 0.001179 | 0.447330 | 0.001185 | 0.444700 | 1.650410 | 0.743419 | 1414 |
| HCl | -15.614199 | 0.000231 | 0.169483 | 0.000249 | 0.171000 | -0.951770 | 0.156484 | 184 |
| HF | -24.908326 | 0.000208 | 0.218551 | 0.000242 | 0.226100 | -4.737052 | 0.151753 | 46 |
| HOCl | -31.595232 | 0.000915 | 0.257677 | 0.000925 | 0.264700 | -4.406973 | 0.580448 | 1785 |
| Li2 | -0.430590 | 0.000038 | 0.037938 | 0.000038 | 0.038900 | -0.603381 | 0.023999 | 11 |
| LiF | -24.609057 | 0.000282 | 0.222960 | 0.000308 | 0.222000 | 0.602284 | 0.193372 | 23 |
| LiH | -0.788100 | 0.000043 | 0.091771 | 0.000043 | 0.092430 | -0.413476 | 0.027256 | 5 |
| N2 | -19.936311 | 0.000241 | 0.358017 | 0.000309 | 0.364600 | -4.130596 | 0.193700 | 206 |
| N2H4 | -22.258558 | 0.003514 | 0.680251 | 0.003519 | 0.699600 | -12.141860 | 2.208304 | 10976 |
| NH | -10.419077 | 0.000161 | 0.129926 | 0.000187 | 0.133500 | -2.242480 | 0.117556 | 83 |
| NH2 | -11.075986 | 0.000352 | 0.286832 | 0.000365 | 0.290400 | -2.238731 | 0.229197 | 152 |
| NH3 | -11.759396 | 0.000193 | 0.470239 | 0.000216 | 0.475500 | -3.301221 | 0.135443 | 192 |
| NO | -25.917099 | 0.000589 | 0.235113 | 0.000605 | 0.244500 | -5.890165 | 0.379432 | 344 |
| Na2 | -0.390920 | 0.000014 | 0.026633 | 0.000015 | 0.026800 | -0.104782 | 0.009254 | 11 |
| NaCl | -15.285027 | 0.000353 | 0.158171 | 0.000365 | 0.157400 | 0.483649 | 0.229282 | 386 |
| O2 | -31.972286 | 0.000872 | 0.186609 | 0.000894 | 0.192400 | -3.634100 | 0.561121 | 170 |
| OH | -16.559185 | 0.000093 | 0.166343 | 0.000137 | 0.170200 | -2.420451 | 0.085823 | 78 |
| P2 | -13.106552 | 0.000585 | 0.176816 | 0.000625 | 0.186000 | -5.762973 | 0.392082 | 2543 |
| PH2 | -7.707343 | 0.000267 | 0.242468 | 0.000288 | 0.244000 | -0.961238 | 0.180987 | 610 |
| PH3 | -8.346722 | 0.000297 | 0.381844 | 0.000317 | 0.389000 | -4.490361 | 0.199092 | 889 |
| S2 | -20.383884 | 0.000874 | 0.160189 | 0.000899 | 0.164000 | -2.391634 | 0.563876 | 4209 |
| SO | -26.204030 | 0.000807 | 0.199344 | 0.000820 | 0.200700 | -0.851098 | 0.514585 | 2239 |
| SO2 | -42.296103 | 0.005871 | 0.398578 | 0.005875 | 0.414400 | -9.928614 | 3.686681 | 12283 |
| Si2 | -7.636762 | 0.000526 | 0.116423 | 0.000558 | 0.121000 | -2.872118 | 0.350000 | 2332 |
| Si2H6 | -11.374302 | 0.001091 | 0.853943 | 0.001107 | 0.849000 | 3.101642 | 0.694596 | 29250 |
| SiH2_1A1 | -5.004371 | 0.000299 | 0.244195 | 0.000313 | 0.243000 | 0.750010 | 0.196653 | 302 |
| SiH2_3B1 | -4.973388 | 0.000238 | 0.213212 | 0.000256 | 0.210000 | 2.015474 | 0.160451 | 269 |
| SiH3 | -5.625027 | 0.000373 | 0.364848 | 0.000385 | 0.363000 | 1.159498 | 0.241336 | 1302 |
| SiH4 | -6.279817 | 0.000685 | 0.519634 | 0.000691 | 0.515000 | 2.908075 | 0.433856 | 2019 |
| SiO | -19.958859 | 0.000768 | 0.305851 | 0.000780 | 0.306700 | -0.532719 | 0.489741 | 845 |
|---------+------------+----------+----------+----------+-----------+------------+----------|-------|
| | | | | | | 3.39 | 0.77 | |
2020-06-08 01:23:18 +02:00
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8= '(org-sbe "maderrformula" (data @5$8..@>>$8) )
***** MAD = 3.39 +/- 0.77
2020-07-13 02:23:59 +02:00
*** $\mu=1/2$
2020-06-08 01:23:18 +02:00
**** CIPSI
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: tz-cipsi-0.50
2020-07-13 02:23:59 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+------------+---------|
| Be | -0.998262 | | | | 11 |
| C | -5.426287 | | | | 142 |
| Cl | -14.945871 | | | | 1745 |
| F | -24.216187 | | | | 332 |
| H | -0.502296 | | | | 1 |
| Li | -0.196739 | | | | 1 |
| N | -9.802906 | | | | 278 |
| Na | -0.182371 | | | | 1 |
| O | -15.914975 | | | | 369 |
| P | -6.465047 | | | | 659 |
| S | -10.111838 | | | | 1094 |
| Si | -3.759602 | | | | 273 |
|---------+------------+----------+----------+------------+---------|
| BeH | -1.582425 | 0.081867 | 0.079400 | 1.547929 | 141 |
| C2H2 | -12.491868 | 0.634701 | 0.642400 | -4.831432 | 24583 |
| C2H4 | -13.744979 | 0.883220 | 0.899000 | -9.902176 | 48984 |
| C2H6 | -14.984867 | 1.118515 | 1.136900 | -11.536821 | 387245 |
| CH | -6.054906 | 0.126323 | 0.133900 | -4.754955 | 1207 |
| CH2_1A1 | -6.704228 | 0.273349 | 0.288900 | -9.758615 | 1463 |
| CH2_3B1 | -6.732656 | 0.301776 | 0.304100 | -1.458423 | 2609 |
| CH3 | -7.415705 | 0.482530 | 0.490800 | -5.189750 | 3357 |
| CH3Cl | -22.496886 | 0.617839 | 0.631000 | -8.258935 | 401797 |
| CH4 | -8.091636 | 0.656164 | 0.670300 | -8.870454 | 27417 |
| CN | -15.500623 | 0.271430 | 0.288800 | -10.899857 | 22915 |
| CO | -21.746748 | 0.405486 | 0.413700 | -5.154533 | 10430 |
| CO2 | -37.874991 | 0.618753 | 0.621400 | -1.660920 | 92560 |
| CS | -15.799741 | 0.261616 | 0.274000 | -7.771368 | 149631 |
| Cl2 | -29.984427 | 0.092684 | 0.094000 | -0.825724 | 188008 |
| ClF | -39.259993 | 0.097935 | 0.100100 | -1.358376 | 46952 |
| ClO | -30.961899 | 0.101053 | 0.104700 | -2.288617 | 87113 |
| F2 | -48.486273 | 0.053899 | 0.062200 | -5.208688 | 8432 |
| H2CO | -22.931847 | 0.585993 | 0.596700 | -6.719052 | 43317 |
| H2O | -17.271322 | 0.351755 | 0.371900 | -12.641249 | 1685 |
| H2O2 | -33.239150 | 0.404607 | 0.429400 | -15.557645 | 91645 |
| H2S | -11.395645 | 0.279215 | 0.292000 | -8.022687 | 5996 |
| H3COH | -24.150723 | 0.800276 | 0.818700 | -11.561197 | 145275 |
| H3CSH | -18.285085 | 0.737775 | 0.757000 | -12.063768 | 1661290 |
| HCN | -16.216291 | 0.484802 | 0.496900 | -7.591671 | 37520 |
| HCO | -22.281172 | 0.437613 | 0.444700 | -4.447041 | 103416 |
| HCl | -15.611645 | 0.163478 | 0.171000 | -4.720164 | 6332 |
| HF | -24.930165 | 0.211682 | 0.226100 | -9.047528 | 1228 |
| HOCl | -31.616075 | 0.252932 | 0.264700 | -7.384381 | 97849 |
| Li2 | -0.429005 | 0.035528 | 0.038900 | -2.116218 | 11 |
| LiF | -24.633580 | 0.220654 | 0.222000 | -0.844350 | 881 |
| LiH | -0.785530 | 0.086495 | 0.092430 | -3.724376 | 11 |
| N2 | -19.952279 | 0.346468 | 0.364600 | -11.377891 | 8914 |
| N2H4 | -22.281405 | 0.666410 | 0.699600 | -20.827273 | 202086 |
| NH | -10.431265 | 0.126064 | 0.133500 | -4.666383 | 1194 |
| NH2 | -11.085105 | 0.277607 | 0.290400 | -8.027840 | 4200 |
| NH3 | -11.764141 | 0.454347 | 0.475500 | -13.273966 | 6186 |
| NO | -25.953965 | 0.236084 | 0.244500 | -5.280981 | 22374 |
| Na2 | -0.389555 | 0.024814 | 0.026800 | -1.246371 | 11 |
| NaCl | -15.283496 | 0.155254 | 0.157400 | -1.346838 | 5758 |
| O2 | -32.020282 | 0.190331 | 0.192400 | -1.298124 | 19081 |
| OH | -16.579077 | 0.161805 | 0.170200 | -5.267788 | 1692 |
| P2 | -13.097941 | 0.167847 | 0.186000 | -11.390941 | 220607 |
| PH2 | -7.702488 | 0.232850 | 0.244000 | -6.997041 | 7371 |
| PH3 | -8.338959 | 0.367024 | 0.389000 | -13.790226 | 25692 |
| S2 | -20.386929 | 0.163252 | 0.164000 | -0.469184 | 1342830 |
| SO | -26.225340 | 0.198527 | 0.200700 | -1.363889 | 145468 |
| SO2 | -42.344413 | 0.402624 | 0.414400 | -7.389652 | 1389460 |
| Si2 | -7.631560 | 0.112356 | 0.121000 | -5.423939 | 139264 |
| Si2H6 | -11.359756 | 0.826776 | 0.849000 | -13.946087 | 6730478 |
| SiH2_1A1 | -4.996287 | 0.232093 | 0.243000 | -6.844398 | 3641 |
| SiH2_3B1 | -4.971317 | 0.207123 | 0.210000 | -1.805359 | 4235 |
| SiH3 | -5.618778 | 0.352288 | 0.363000 | -6.722127 | 20069 |
| SiH4 | -6.269140 | 0.500354 | 0.515000 | -9.190360 | 41778 |
| SiO | -19.970646 | 0.296069 | 0.306700 | -6.671243 | 26149 |
|---------+------------+----------+----------+------------+---------|
| | | | MAD | 6.77 | |
2020-06-08 01:23:18 +02:00
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
***** MAD = 6.77
**** QMC without Jastrow
***** Table
| | Total E | | Delta E | | Reference | Error | |
| | Hartree | | Hartree | | Hartree | kcal/mol | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| Be | -1.007273 | 0.000009 | | | | | |
| C | -5.422968 | 0.000059 | | | | | |
| Cl | -14.953296 | 0.000209 | | | | | |
| F | -24.191160 | 0.000154 | | | | | |
| H | -0.500003 | 0.000003 | | | | | |
| Li | -0.196326 | 0.000001 | | | | | |
| N | -9.791066 | 0.000107 | | | | | |
| Na | -0.182144 | 0.000002 | | | | | |
| O | -15.894932 | 0.000153 | | | | | |
| P | -6.470170 | 0.000104 | | | | | |
| S | -10.118934 | 0.000134 | | | | | |
| Si | -3.763979 | 0.000054 | | | | | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| C2H2 | -12.494688 | 0.001235 | 0.648746 | 0.001241 | 0.642400 | 3.982276 | 0.778450 |
| C2H4 | -13.747089 | 0.000912 | 0.901140 | 0.000920 | 0.899000 | 1.343007 | 0.577336 |
| C2H6 | -14.985170 | 0.001895 | 1.139215 | 0.001899 | 1.136900 | 1.452418 | 1.191346 |
2020-06-26 15:19:33 +02:00
| CH | -6.056925 | 0.000143 | 0.133954 | 0.000155 | 0.133900 | 0.033677 | 0.097047 |
2020-06-08 01:23:18 +02:00
| CH2_1A1 | -6.712542 | 0.000231 | 0.289567 | 0.000239 | 0.288900 | 0.418832 | 0.149699 |
| CH2_3B1 | -6.728932 | 0.000180 | 0.305958 | 0.000190 | 0.304100 | 1.165904 | 0.118975 |
| CH3 | -7.415797 | 0.000290 | 0.492820 | 0.000296 | 0.490800 | 1.267433 | 0.185621 |
| CH3Cl | -22.505354 | 0.001446 | 0.629080 | 0.001463 | 0.631000 | -1.204557 | 0.917741 |
| CH4 | -8.096248 | 0.000660 | 0.673268 | 0.000663 | 0.670300 | 1.862189 | 0.416055 |
| CN | -15.503306 | 0.000713 | 0.289272 | 0.000724 | 0.288800 | 0.296287 | 0.454036 |
| CO | -21.733058 | 0.000647 | 0.415158 | 0.000667 | 0.413700 | 0.915093 | 0.418591 |
| CO2 | -37.835639 | 0.001461 | 0.622807 | 0.001494 | 0.621400 | 0.882948 | 0.937235 |
| CS | -15.813849 | 0.001321 | 0.271948 | 0.001329 | 0.274000 | -1.287607 | 0.833910 |
2020-06-26 15:19:33 +02:00
| Cl2 | -29.999495 | 0.000811 | 0.092903 | 0.000912 | 0.094000 | -0.688477 | 0.572592 |
| ClF | -39.240347 | 0.001286 | 0.095891 | 0.001312 | 0.100100 | -2.641149 | 0.823116 |
| ClO | -30.948563 | 0.000697 | 0.100335 | 0.000744 | 0.104700 | -2.739001 | 0.466689 |
2020-06-08 01:23:18 +02:00
| F2 | -48.436023 | 0.001138 | 0.053704 | 0.001179 | 0.062200 | -5.331380 | 0.740021 |
| H2CO | -22.915040 | 0.001390 | 0.597134 | 0.001400 | 0.596700 | 0.272229 | 0.878441 |
| H2O | -17.257413 | 0.000339 | 0.362474 | 0.000372 | 0.371900 | -5.914913 | 0.233416 |
| H2O2 | -33.203269 | 0.001407 | 0.413398 | 0.001439 | 0.429400 | -10.041147 | 0.903240 |
| H2S | -11.408073 | 0.000327 | 0.289133 | 0.000354 | 0.292000 | -1.799156 | 0.221884 |
| H3COH | -24.131302 | 0.001079 | 0.813389 | 0.001091 | 0.818700 | -3.332420 | 0.684594 |
| H3CSH | -18.295769 | 0.002132 | 0.753855 | 0.002137 | 0.757000 | -1.973515 | 1.340994 |
| HCN | -16.215590 | 0.000516 | 0.501553 | 0.000530 | 0.496900 | 2.919772 | 0.332894 |
| HCO | -22.262855 | 0.000653 | 0.444952 | 0.000673 | 0.444700 | 0.157981 | 0.422590 |
2020-06-26 15:19:33 +02:00
| HCl | -15.623938 | 0.000347 | 0.170638 | 0.000405 | 0.171000 | -0.226874 | 0.254259 |
2020-06-08 01:23:18 +02:00
| HF | -24.909404 | 0.000297 | 0.218241 | 0.000335 | 0.226100 | -4.931461 | 0.209988 |
| HOCl | -31.605993 | 0.002131 | 0.257761 | 0.002147 | 0.264700 | -4.354028 | 1.346990 |
| Li2 | -0.431440 | 0.000008 | 0.038788 | 0.000008 | 0.038900 | -0.070155 | 0.005267 |
| LiF | -24.610538 | 0.000294 | 0.223053 | 0.000332 | 0.222000 | 0.660455 | 0.208127 |
| LiH | -0.788315 | 0.000019 | 0.091986 | 0.000020 | 0.092430 | -0.278642 | 0.012388 |
| N2 | -19.943693 | 0.000729 | 0.361561 | 0.000760 | 0.364600 | -1.907298 | 0.477133 |
| N2H4 | -22.265700 | 0.000962 | 0.683554 | 0.000986 | 0.699600 | -10.068869 | 0.618588 |
| NH | -10.420721 | 0.000217 | 0.129651 | 0.000242 | 0.133500 | -2.415160 | 0.152002 |
| NH2 | -11.077790 | 0.000288 | 0.286717 | 0.000307 | 0.290400 | -2.310806 | 0.192766 |
| NH3 | -11.760358 | 0.000449 | 0.469282 | 0.000462 | 0.475500 | -3.901685 | 0.289631 |
| NO | -25.923592 | 0.000854 | 0.237593 | 0.000874 | 0.244500 | -4.333962 | 0.548545 |
2020-06-26 15:19:33 +02:00
| Na2 | -0.391055 | 0.000005 | 0.026768 | 0.000006 | 0.026800 | -0.020205 | 0.003912 |
| NaCl | -15.293398 | 0.000342 | 0.157958 | 0.000401 | 0.157400 | 0.349899 | 0.251619 |
2020-06-08 01:23:18 +02:00
| O2 | -31.976905 | 0.001067 | 0.187040 | 0.001110 | 0.192400 | -3.363144 | 0.696373 |
| OH | -16.560082 | 0.000235 | 0.165146 | 0.000280 | 0.170200 | -3.171243 | 0.175821 |
| P2 | -13.116811 | 0.000986 | 0.176472 | 0.001008 | 0.186000 | -5.978864 | 0.632247 |
| PH2 | -7.712944 | 0.000335 | 0.242768 | 0.000351 | 0.244000 | -0.772977 | 0.220325 |
| PH3 | -8.352406 | 0.000430 | 0.382227 | 0.000442 | 0.389000 | -4.250335 | 0.277514 |
| S2 | -20.401970 | 0.001287 | 0.164103 | 0.001314 | 0.164000 | 0.064341 | 0.824779 |
2020-06-26 15:19:33 +02:00
| SO | -26.211899 | 0.000713 | 0.198033 | 0.000742 | 0.200700 | -1.673620 | 0.465348 |
| SO2 | -42.321035 | 0.001403 | 0.412237 | 0.001442 | 0.414400 | -1.357073 | 0.905064 |
2020-06-08 01:23:18 +02:00
| Si2 | -7.643183 | 0.000914 | 0.115225 | 0.000920 | 0.121000 | -3.623714 | 0.577273 |
| Si2H6 | -11.372307 | 0.001113 | 0.844329 | 0.001118 | 0.849000 | -2.930841 | 0.701582 |
| SiH2_1A1 | -5.008728 | 0.000218 | 0.244743 | 0.000224 | 0.243000 | 1.093599 | 0.140808 |
| SiH2_3B1 | -4.976426 | 0.000188 | 0.212441 | 0.000196 | 0.210000 | 1.531464 | 0.122724 |
| SiH3 | -5.628312 | 0.000438 | 0.364323 | 0.000441 | 0.363000 | 0.829994 | 0.276744 |
| SiH4 | -6.282931 | 0.000659 | 0.518938 | 0.000661 | 0.515000 | 2.471428 | 0.414901 |
| SiO | -19.963617 | 0.001184 | 0.304706 | 0.001195 | 0.306700 | -1.251553 | 0.749863 |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| | | | | | | 2.30 | 0.60 |
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8= '(org-sbe "maderrformula" (data @5$8..@>>$8) )
***** MAD = 2.30 +/- 0.60
**** QMC with Jastrow
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: tz-dmc-0.50
2020-07-13 02:23:59 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+------------+----------+---------|
| Be | -1.007279 | 0.000010 | | | | | | 11 |
| C | -5.423300 | 0.000028 | | | | | | 142 |
| Cl | -14.952683 | 0.000062 | | | | | | 1745 |
| F | -24.190436 | 0.000075 | | | | | | 332 |
| H | -0.499985 | 0.000011 | | | | | | 1 |
| Li | -0.196399 | 0.000005 | | | | | | 1 |
| N | -9.790924 | 0.000035 | | | | | | 278 |
| Na | -0.182137 | 0.000007 | | | | | | 1 |
| O | -15.894747 | 0.000067 | | | | | | 369 |
| P | -6.470037 | 0.000035 | | | | | | 659 |
| S | -10.119025 | 0.000035 | | | | | | 1094 |
| Si | -3.763903 | 0.000028 | | | | | | 273 |
|---------+------------+----------+----------+----------+-----------+------------+----------+---------|
| BeH | -1.588032 | 0.000589 | 0.080752 | 0.000589 | 0.079400 | 0.848293 | 0.369822 | 141 |
| C2H2 | -12.496830 | 0.000139 | 0.650259 | 0.000151 | 0.642400 | 4.931311 | 0.094797 | 24583 |
| C2H4 | -13.748335 | 0.000253 | 0.901793 | 0.000263 | 0.899000 | 1.752944 | 0.165097 | 48984 |
| C2H6 | -14.985987 | 0.000354 | 1.139475 | 0.000364 | 1.136900 | 1.616022 | 0.228669 | 387245 |
| CH | -6.057005 | 0.000034 | 0.133720 | 0.000045 | 0.133900 | -0.113147 | 0.028276 | 1207 |
| CH2_1A1 | -6.712121 | 0.000156 | 0.288850 | 0.000160 | 0.288900 | -0.031542 | 0.100246 | 1463 |
| CH2_3B1 | -6.728900 | 0.000059 | 0.305629 | 0.000069 | 0.304100 | 0.959761 | 0.043049 | 2609 |
| CH3 | -7.415471 | 0.000072 | 0.492215 | 0.000084 | 0.490800 | 0.888074 | 0.052768 | 3357 |
| CH3Cl | -22.505299 | 0.000372 | 0.629360 | 0.000380 | 0.631000 | -1.029174 | 0.238397 | 401797 |
| CH4 | -8.094962 | 0.000117 | 0.671721 | 0.000128 | 0.670300 | 0.891799 | 0.080400 | 27417 |
| CN | -15.501002 | 0.000128 | 0.286778 | 0.000135 | 0.288800 | -1.268868 | 0.085020 | 22915 |
| CO | -21.732238 | 0.000207 | 0.414190 | 0.000220 | 0.413700 | 0.307489 | 0.137747 | 10430 |
| CO2 | -37.834814 | 0.000405 | 0.622019 | 0.000427 | 0.621400 | 0.388267 | 0.268207 | 92560 |
| CS | -15.813266 | 0.000148 | 0.270940 | 0.000154 | 0.274000 | -1.920002 | 0.096742 | 149631 |
| Cl2 | -29.998521 | 0.000254 | 0.093154 | 0.000283 | 0.094000 | -0.530997 | 0.177333 | 188008 |
| ClF | -39.237751 | 0.000529 | 0.094632 | 0.000538 | 0.100100 | -3.431508 | 0.337383 | 46952 |
| ClO | -30.946811 | 0.000668 | 0.099381 | 0.000675 | 0.104700 | -3.337889 | 0.423311 | 87113 |
| F2 | -48.431519 | 0.000442 | 0.050646 | 0.000466 | 0.062200 | -7.250132 | 0.292662 | 8432 |
| H2CO | -22.914978 | 0.000451 | 0.596960 | 0.000457 | 0.596700 | 0.163005 | 0.286691 | 43317 |
| H2O | -17.256930 | 0.000133 | 0.362213 | 0.000150 | 0.371900 | -6.078877 | 0.094134 | 1685 |
| H2O2 | -33.202255 | 0.000303 | 0.412790 | 0.000332 | 0.429400 | -10.422696 | 0.208441 | 91645 |
| H2S | -11.408279 | 0.000096 | 0.289284 | 0.000105 | 0.292000 | -1.704594 | 0.065613 | 5996 |
| H3COH | -24.131103 | 0.000308 | 0.813114 | 0.000320 | 0.818700 | -3.505144 | 0.200689 | 145275 |
| H3CSH | -18.294959 | 0.000174 | 0.752693 | 0.000185 | 0.757000 | -2.702788 | 0.116026 | 1661290 |
| HCN | -16.213835 | 0.000178 | 0.499625 | 0.000183 | 0.496900 | 1.710061 | 0.115079 | 37520 |
| HCO | -22.261112 | 0.000252 | 0.443079 | 0.000262 | 0.444700 | -1.017257 | 0.164520 | 103416 |
| HCl | -15.622819 | 0.000098 | 0.170150 | 0.000117 | 0.171000 | -0.533467 | 0.073175 | 6332 |
| HF | -24.907600 | 0.000195 | 0.217179 | 0.000209 | 0.226100 | -5.598263 | 0.131401 | 1228 |
| HOCl | -31.604134 | 0.000421 | 0.256718 | 0.000431 | 0.264700 | -5.008728 | 0.270249 | 97849 |
| Li2 | -0.431447 | 0.000021 | 0.038648 | 0.000024 | 0.038900 | -0.157824 | 0.014916 | 11 |
| LiF | -24.608673 | 0.000148 | 0.221837 | 0.000166 | 0.222000 | -0.102139 | 0.104155 | 881 |
| LiH | -0.788327 | 0.000040 | 0.091942 | 0.000041 | 0.092430 | -0.306019 | 0.026010 | 11 |
| N2 | -19.941389 | 0.000208 | 0.359541 | 0.000219 | 0.364600 | -3.174437 | 0.137387 | 8914 |
| N2H4 | -22.263237 | 0.000279 | 0.681449 | 0.000291 | 0.699600 | -11.390179 | 0.182758 | 202086 |
| NH | -10.420457 | 0.000137 | 0.129548 | 0.000142 | 0.133500 | -2.479749 | 0.088842 | 1194 |
| NH2 | -11.077395 | 0.000094 | 0.286500 | 0.000103 | 0.290400 | -2.447085 | 0.064421 | 4200 |
| NH3 | -11.759862 | 0.000048 | 0.468983 | 0.000068 | 0.475500 | -4.089655 | 0.042624 | 6186 |
| NO | -25.922931 | 0.000257 | 0.237260 | 0.000268 | 0.244500 | -4.543008 | 0.168125 | 22374 |
| Na2 | -0.391058 | 0.000020 | 0.026784 | 0.000024 | 0.026800 | -0.010004 | 0.015159 | 11 |
| NaCl | -15.292371 | 0.000103 | 0.157551 | 0.000121 | 0.157400 | 0.094553 | 0.075647 | 5758 |
| O2 | -31.976012 | 0.000258 | 0.186517 | 0.000290 | 0.192400 | -3.691362 | 0.181988 | 19081 |
| OH | -16.560473 | 0.000068 | 0.165740 | 0.000096 | 0.170200 | -2.798447 | 0.060214 | 1692 |
| P2 | -13.118336 | 0.000191 | 0.178262 | 0.000204 | 0.186000 | -4.855680 | 0.127801 | 220607 |
| PH2 | -7.712593 | 0.000079 | 0.242586 | 0.000089 | 0.244000 | -0.887604 | 0.055943 | 7371 |
| PH3 | -8.351722 | 0.000110 | 0.381730 | 0.000120 | 0.389000 | -4.562036 | 0.075358 | 25692 |
| S2 | -20.398476 | 0.000149 | 0.160426 | 0.000164 | 0.164000 | -2.242847 | 0.103092 | 1342830 |
| SO | -26.210784 | 0.000392 | 0.197012 | 0.000399 | 0.200700 | -2.314168 | 0.250272 | 145468 |
| SO2 | -42.314560 | 0.000791 | 0.406040 | 0.000803 | 0.414400 | -5.245835 | 0.504063 | 1389460 |
| Si2 | -7.644133 | 0.000079 | 0.116326 | 0.000097 | 0.121000 | -2.932796 | 0.060904 | 139264 |
| Si2H6 | -11.378951 | 0.000240 | 0.851233 | 0.000256 | 0.849000 | 1.401391 | 0.160643 | 6730478 |
| SiH2_1A1 | -5.008642 | 0.000074 | 0.244769 | 0.000083 | 0.243000 | 1.109872 | 0.051919 | 3641 |
| SiH2_3B1 | -4.976342 | 0.000071 | 0.212469 | 0.000080 | 0.210000 | 1.549174 | 0.050184 | 4235 |
| SiH3 | -5.627411 | 0.000065 | 0.363552 | 0.000079 | 0.363000 | 0.346558 | 0.049341 | 20069 |
| SiH4 | -6.281142 | 0.000138 | 0.517298 | 0.000148 | 0.515000 | 1.442121 | 0.092620 | 41778 |
| SiO | -19.963472 | 0.000273 | 0.304821 | 0.000282 | 0.306700 | -1.178797 | 0.177217 | 26149 |
|---------+------------+----------+----------+----------+-----------+------------+----------+---------|
| | | | | | | 2.46 | 0.18 | |
2020-06-08 01:23:18 +02:00
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8= '(org-sbe "maderrformula" (data @5$8..@>>$8) )
***** MAD = 2.46 +/- 0.18
2020-07-13 02:23:59 +02:00
*** $\mu=1$
2020-06-08 01:23:18 +02:00
**** CIPSI
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: tz-cipsi-1.00
2020-07-13 02:23:59 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+------------+----------|
| Be | -1.004590 | | | | 10 |
| C | -5.426316 | | | | 595 |
| Cl | -14.950775 | | | | 14342 |
| F | -24.226718 | | | | 2075 |
| H | -0.500912 | | | | 1 |
| Li | -0.196167 | | | | 1 |
| N | -9.805482 | | | | 1010 |
| Na | -0.181859 | | | | 1 |
| O | -15.916920 | | | | 2197 |
| P | -6.468202 | | | | 2442 |
| S | -10.115949 | | | | 10386 |
| Si | -3.761555 | | | | 1077 |
|---------+------------+----------+----------+------------+----------|
| BeH | -1.581295 | 0.075793 | 0.079400 | -2.263666 | 433 |
| C2H2 | -12.488261 | 0.633806 | 0.642400 | -5.392909 | 1724878 |
| C2H4 | -13.740253 | 0.883973 | 0.899000 | -9.429309 | 10195715 |
| C2H6 | -14.974869 | 1.116766 | 1.136900 | -12.634429 | 1342000 |
| CH | -6.054007 | 0.126780 | 0.133900 | -4.468142 | 8664 |
| CH2_1A1 | -6.704677 | 0.276538 | 0.288900 | -7.757554 | 21073 |
| CH2_3B1 | -6.729974 | 0.301834 | 0.304100 | -1.421740 | 17180 |
| CH3 | -7.412471 | 0.483419 | 0.490800 | -4.631504 | 53073 |
| CH3Cl | -22.496305 | 0.616478 | 0.631000 | -9.112655 | 12059155 |
| CH4 | -8.089555 | 0.659591 | 0.670300 | -6.719762 | 586258 |
| CN | -15.498796 | 0.266998 | 0.288800 | -13.681140 | 2339948 |
| CO | -21.742030 | 0.398794 | 0.413700 | -9.353728 | 825873 |
| CO2 | -37.863440 | 0.603285 | 0.621400 | -11.367516 | 10551823 |
| CS | -15.804672 | 0.262407 | 0.274000 | -7.274581 | 12788080 |
| Cl2 | -29.989661 | 0.088111 | 0.094000 | -3.695499 | 12649041 |
| ClF | -39.264756 | 0.087263 | 0.100100 | -8.055144 | 6058905 |
| ClO | -30.958888 | 0.091193 | 0.104700 | -8.475641 | 10688267 |
| F2 | -48.490135 | 0.036699 | 0.062200 | -16.002263 | 402515 |
| H2CO | -22.924975 | 0.579915 | 0.596700 | -10.532790 | 6396819 |
| H2O | -17.270606 | 0.351863 | 0.371900 | -12.573679 | 25915 |
| H2O2 | -33.229068 | 0.393404 | 0.429400 | -22.587767 | 13264605 |
| H2S | -11.400389 | 0.282617 | 0.292000 | -5.888208 | 201179 |
| H3COH | -24.143007 | 0.796123 | 0.818700 | -14.167006 | 13019016 |
| H3CSH | -18.273976 | 0.728063 | 0.757000 | -18.158141 | 1329615 |
| HCN | -16.210057 | 0.477347 | 0.496900 | -12.269523 | 1516119 |
| HCO | -22.273743 | 0.429595 | 0.444700 | -9.478440 | 11299202 |
| HCl | -15.617871 | 0.166184 | 0.171000 | -3.021801 | 104095 |
| HF | -24.938806 | 0.211175 | 0.226100 | -9.365274 | 10957 |
| HOCl | -31.614009 | 0.245402 | 0.264700 | -12.109566 | 13009384 |
| Li2 | -0.430399 | 0.038065 | 0.038900 | -0.523966 | 44 |
| LiF | -24.638816 | 0.215931 | 0.222000 | -3.808194 | 13044 |
| LiH | -0.784321 | 0.087243 | 0.092430 | -3.255145 | 41 |
| N2 | -19.943468 | 0.332504 | 0.364600 | -20.140693 | 788381 |
| N2H4 | -22.267946 | 0.653334 | 0.699600 | -29.032225 | 13887352 |
| NH | -10.428705 | 0.122311 | 0.133500 | -7.021327 | 9467 |
| NH2 | -11.080938 | 0.273632 | 0.290400 | -10.522195 | 60047 |
| NH3 | -11.760796 | 0.452578 | 0.475500 | -14.383571 | 202812 |
| NO | -25.942374 | 0.219972 | 0.244500 | -15.391587 | 1297991 |
| Na2 | -0.389558 | 0.025840 | 0.026800 | -0.602301 | 22 |
| NaCl | -15.288006 | 0.155373 | 0.157400 | -1.272018 | 97509 |
| O2 | -32.010191 | 0.176351 | 0.192400 | -10.071008 | 1576234 |
| OH | -16.577892 | 0.160060 | 0.170200 | -6.362841 | 11196 |
| P2 | -13.106612 | 0.170208 | 0.186000 | -9.909477 | 13592438 |
| PH2 | -7.705149 | 0.235124 | 0.244000 | -5.570016 | 242081 |
| PH3 | -8.341888 | 0.370950 | 0.389000 | -11.326691 | 1018764 |
| S2 | -20.389652 | 0.157755 | 0.164000 | -3.918892 | 18860200 |
| SO | -26.222120 | 0.189251 | 0.200700 | -7.184305 | 19459285 |
| SO2 | -42.330625 | 0.380836 | 0.414400 | -21.061450 | 10290826 |
| Si2 | -7.636181 | 0.113070 | 0.121000 | -4.976334 | 5101174 |
| Si2H6 | -11.355831 | 0.827248 | 0.849000 | -13.649441 | 1873959 |
| SiH2_1A1 | -4.999600 | 0.236221 | 0.243000 | -4.253971 | 48779 |
| SiH2_3B1 | -4.971003 | 0.207623 | 0.210000 | -1.491483 | 70543 |
| SiH3 | -5.619455 | 0.355164 | 0.363000 | -4.917347 | 475546 |
| SiH4 | -6.270920 | 0.505717 | 0.515000 | -5.825457 | 1594422 |
| SiO | -19.969677 | 0.291202 | 0.306700 | -9.725354 | 1660400 |
|---------+------------+----------+----------+------------+----------|
| | | | MAD | 9.06 | |
2020-06-08 01:23:18 +02:00
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
***** MAD = 9.06
**** QMC with Jastrow
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: tz-dmc-1.00
2020-07-13 02:23:59 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+------------+----------+----------|
| Be | -1.009333 | 0.000023 | 0.000000 | 0.000032 | | | | 10 |
| C | -5.429952 | 0.000254 | 0.000000 | 0.000360 | | | | 595 |
| Cl | -14.966696 | 0.000236 | 0.000000 | 0.000334 | | | | 14342 |
| F | -24.189361 | 0.000258 | 0.000000 | 0.000365 | | | | 2075 |
| H | -0.500004 | 0.000003 | 0.000000 | 0.000005 | | | | 1 |
| Li | -0.196327 | 0.000001 | 0.000000 | 0.000002 | | | | 1 |
| N | -9.796123 | 0.000634 | 0.000000 | 0.000896 | | | | 1010 |
| Na | -0.182143 | 0.000002 | 0.000000 | 0.000003 | | | | 1 |
| O | -15.897308 | 0.000167 | 0.000000 | 0.000236 | | | | 2197 |
| P | -6.474481 | 0.000451 | 0.000000 | 0.000638 | | | | 2442 |
| S | -10.128988 | 0.000160 | 0.000000 | 0.000226 | | | | 10386 |
| Si | -3.766828 | 0.000191 | 0.000000 | 0.000270 | | | | 1077 |
|---------+------------+----------+----------+----------+-----------+------------+----------+----------|
| BeH | -1.587760 | 0.000404 | 0.078422 | 0.000405 | 0.079400 | -0.613625 | 0.254225 | 433 |
| C2H2 | -12.501205 | 0.000477 | 0.641292 | 0.000697 | 0.642400 | -0.695563 | 0.437438 | 1724878 |
| C2H4 | -13.752980 | 0.001163 | 0.893057 | 0.001269 | 0.899000 | -3.729083 | 0.796528 | 10195715 |
| C2H6 | -14.986407 | 0.001131 | 1.126476 | 0.001240 | 1.136900 | -6.541293 | 0.778411 | 1342000 |
| CH | -6.063568 | 0.000138 | 0.133611 | 0.000289 | 0.133900 | -0.181404 | 0.181661 | 8664 |
| CH2_1A1 | -6.717705 | 0.000218 | 0.287744 | 0.000335 | 0.288900 | -0.725514 | 0.210234 | 21073 |
| CH2_3B1 | -6.731842 | 0.000180 | 0.301881 | 0.000312 | 0.304100 | -1.392327 | 0.195630 | 17180 |
| CH3 | -7.417017 | 0.000286 | 0.487052 | 0.000383 | 0.490800 | -2.352058 | 0.240377 | 53073 |
| CH3Cl | -22.512367 | 0.003390 | 0.615706 | 0.003407 | 0.631000 | -9.597160 | 2.138213 | 12059155 |
| CH4 | -8.095743 | 0.000843 | 0.665773 | 0.000881 | 0.670300 | -2.840799 | 0.552812 | 586258 |
| CN | -15.509921 | 0.002042 | 0.283845 | 0.002153 | 0.288800 | -3.109134 | 1.351245 | 2339948 |
| CO | -21.736593 | 0.002474 | 0.409333 | 0.002493 | 0.413700 | -2.740306 | 1.564333 | 825873 |
| CO2 | -37.834149 | 0.001030 | 0.609581 | 0.001112 | 0.621400 | -7.416365 | 0.697814 | 10551823 |
| CS | -15.829831 | 0.001401 | 0.270891 | 0.001432 | 0.274000 | -1.951220 | 0.898880 | 12788080 |
| Cl2 | -30.018175 | 0.001747 | 0.084783 | 0.001810 | 0.094000 | -5.783619 | 1.135684 | 12649041 |
| ClF | -39.255045 | 0.003115 | 0.098988 | 0.003134 | 0.100100 | -0.697741 | 1.966796 | 6058905 |
| ClO | -30.958774 | 0.001094 | 0.094771 | 0.001131 | 0.104700 | -6.230738 | 0.709881 | 10688267 |
| F2 | -48.423955 | 0.001149 | 0.045233 | 0.001259 | 0.062200 | -10.646862 | 0.790293 | 402515 |
| H2CO | -22.914273 | 0.002474 | 0.587004 | 0.002493 | 0.596700 | -6.084427 | 1.564160 | 6396819 |
| H2O | -17.257799 | 0.000249 | 0.360482 | 0.000300 | 0.371900 | -7.164861 | 0.188259 | 25915 |
| H2O2 | -33.201854 | 0.001451 | 0.407229 | 0.001489 | 0.429400 | -13.912448 | 0.934071 | 13264605 |
| H2S | -11.416652 | 0.000452 | 0.287655 | 0.000480 | 0.292000 | -2.726256 | 0.300976 | 201179 |
| H3COH | -24.100072 | 0.001474 | 0.772794 | 0.001505 | 0.818700 | -28.806168 | 0.944554 | 13019016 |
| H3CSH | -18.301426 | 0.001376 | 0.742468 | 0.001409 | 0.757000 | -9.118962 | 0.884061 | 1329615 |
| HCN | -16.222226 | 0.002577 | 0.496146 | 0.002666 | 0.496900 | -0.473224 | 1.672950 | 1516119 |
| HCO | -22.262605 | 0.002012 | 0.435340 | 0.002035 | 0.444700 | -5.873355 | 1.277162 | 11299202 |
| HCl | -15.635528 | 0.000529 | 0.168828 | 0.000580 | 0.171000 | -1.362840 | 0.363821 | 104095 |
| HF | -24.906637 | 0.000675 | 0.217271 | 0.000723 | 0.226100 | -5.540270 | 0.453406 | 10957 |
| HOCl | -31.612011 | 0.001290 | 0.248003 | 0.001322 | 0.264700 | -10.477520 | 0.829696 | 13009384 |
| Li2 | -0.431540 | 0.000021 | 0.038886 | 0.000021 | 0.038900 | -0.008849 | 0.012984 | 44 |
| LiF | -24.605932 | 0.000703 | 0.220244 | 0.000748 | 0.222000 | -1.101968 | 0.469642 | 13044 |
| LiH | -0.788442 | 0.000037 | 0.092110 | 0.000037 | 0.092430 | -0.200593 | 0.023276 | 41 |
| N2 | -19.949860 | 0.000510 | 0.357614 | 0.001366 | 0.364600 | -4.383977 | 0.857123 | 788381 |
| N2H4 | -22.272664 | 0.001553 | 0.680400 | 0.002005 | 0.699600 | -12.048205 | 1.257986 | 13887352 |
| NH | -10.425105 | 0.000181 | 0.128977 | 0.000659 | 0.133500 | -2.837971 | 0.413506 | 9467 |
| NH2 | -11.081505 | 0.000371 | 0.285373 | 0.000735 | 0.290400 | -3.154370 | 0.460917 | 60047 |
| NH3 | -11.761277 | 0.000333 | 0.465141 | 0.000716 | 0.475500 | -6.500636 | 0.449305 | 202812 |
| NO | -25.933701 | 0.002844 | 0.240270 | 0.002919 | 0.244500 | -2.654498 | 1.831658 | 1297991 |
| Na2 | -0.390864 | 0.000024 | 0.026578 | 0.000024 | 0.026800 | -0.139466 | 0.015163 | 22 |
| NaCl | -15.305524 | 0.000510 | 0.156685 | 0.000562 | 0.157400 | -0.448759 | 0.352652 | 97509 |
| O2 | -31.981433 | 0.003611 | 0.186818 | 0.003626 | 0.192400 | -3.503007 | 2.275653 | 1576234 |
| OH | -16.562215 | 0.000325 | 0.164903 | 0.000365 | 0.170200 | -3.323968 | 0.229135 | 11196 |
| P2 | -13.129317 | 0.000741 | 0.180355 | 0.001167 | 0.186000 | -3.542582 | 0.732195 | 13592438 |
| PH2 | -7.719066 | 0.000307 | 0.244576 | 0.000546 | 0.244000 | 0.361317 | 0.342375 | 242081 |
| PH3 | -8.357136 | 0.000652 | 0.382641 | 0.000793 | 0.389000 | -3.990083 | 0.497469 | 1018764 |
| S2 | -20.416423 | 0.001144 | 0.158447 | 0.001188 | 0.164000 | -3.484794 | 0.745671 | 18860200 |
| SO | -26.220705 | 0.002360 | 0.194409 | 0.002372 | 0.200700 | -3.947798 | 1.488270 | 19459285 |
| SO2 | -42.313367 | 0.001371 | 0.389763 | 0.001420 | 0.414400 | -15.459897 | 0.891301 | 10290826 |
| Si2 | -7.646091 | 0.000638 | 0.112435 | 0.000744 | 0.121000 | -5.374410 | 0.466847 | 5101174 |
| Si2H6 | -11.383403 | 0.000714 | 0.849720 | 0.000810 | 0.849000 | 0.452119 | 0.508139 | 1873959 |
| SiH2_1A1 | -5.011546 | 0.000151 | 0.244710 | 0.000243 | 0.243000 | 1.072803 | 0.152680 | 48779 |
| SiH2_3B1 | -4.979101 | 0.000156 | 0.212264 | 0.000247 | 0.210000 | 1.420988 | 0.154720 | 70543 |
| SiH3 | -5.630771 | 0.000326 | 0.363930 | 0.000378 | 0.363000 | 0.583770 | 0.236933 | 475546 |
| SiH4 | -6.282083 | 0.000683 | 0.515237 | 0.000709 | 0.515000 | 0.148971 | 0.445190 | 1594422 |
| SiO | -19.967377 | 0.002598 | 0.303241 | 0.002611 | 0.306700 | -2.170380 | 1.638215 | 1660400 |
|---------+------------+----------+----------+----------+-----------+------------+----------+----------|
| | | | | | | 4.38 | 0.94 | |
2020-06-08 01:23:18 +02:00
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8= '(org-sbe "maderrformula" (data @5$8..@>>$8) )
***** MAD = 4.38 +/- 0.94
***** Figure
#+BEGIN_SRC gnuplot :var data=data-g2-qmc-tz-1.0-jast :output file :file data-g2-qmc-tz-1.0-jast.png
reset
set xtics rotate
plot data u 7:xtic(1) w l notitle, data u :7:8 w err notitle, 1 notitle, -1 notitle
#+END_SRC
#+RESULTS:
[[file:data-g2-qmc-tz-1.0-jast.png ]]
** pVQZ, BFD
2020-07-13 02:23:59 +02:00
*** CCSD(T)
2020-06-12 00:57:41 +02:00
**** Table
#+NAME: qz-ccsdt
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -1.009630 | | | |
| C | -5.431625 | | | |
| Cl | -14.966606 | | | |
| F | -24.185858 | | | |
| H | -0.499916 | | | |
| Li | -0.196307 | | | |
| N | -9.798032 | | | |
| Na | -0.181980 | | | |
| O | -15.897220 | | | |
| P | -6.475063 | | | |
| S | -10.127554 | | | |
| Si | -3.766083 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.588693 | 0.079148 | 0.079400 | -0.158381 |
| C2H2 | -12.497962 | 0.634880 | 0.642400 | -4.718627 |
| C2H4 | -13.748624 | 0.885711 | 0.899000 | -8.338980 |
| C2H6 | -14.983956 | 1.121211 | 1.136900 | -9.844858 |
2020-06-26 15:19:33 +02:00
| CH | -6.063322 | 0.131782 | 0.133900 | -1.329284 |
2020-06-12 00:57:41 +02:00
| CH2_1A1 | -6.715727 | 0.284271 | 0.288900 | -2.905053 |
| CH2_3B1 | -6.730719 | 0.299262 | 0.304100 | -3.035889 |
| CH3 | -7.415146 | 0.483774 | 0.490800 | -4.409049 |
| CH3Cl | -22.517441 | 0.619462 | 0.631000 | -7.240005 |
| CH4 | -8.093188 | 0.661900 | 0.670300 | -5.271213 |
| CN | -15.508665 | 0.279009 | 0.288800 | -6.143988 |
| CO | -21.737434 | 0.408590 | 0.413700 | -3.206882 |
| CO2 | -37.835937 | 0.609872 | 0.621400 | -7.233662 |
| CS | -15.827248 | 0.268069 | 0.274000 | -3.721846 |
2020-06-26 15:19:33 +02:00
| Cl2 | -30.024045 | 0.090834 | 0.094000 | -1.986971 |
| ClF | -39.248024 | 0.095561 | 0.100100 | -2.848329 |
| ClO | -30.962404 | 0.098578 | 0.104700 | -3.841333 |
2020-06-12 00:57:41 +02:00
| F2 | -48.429318 | 0.057603 | 0.062200 | -2.884515 |
| H2CO | -22.915905 | 0.587228 | 0.596700 | -5.943614 |
| H2O | -17.255568 | 0.358516 | 0.371900 | -8.398330 |
| H2O2 | -33.205024 | 0.410751 | 0.429400 | -11.702127 |
| H2S | -11.415620 | 0.288234 | 0.292000 | -2.363501 |
| H3COH | -24.130100 | 0.801592 | 0.818700 | -10.735687 |
| H3CSH | -18.302410 | 0.743567 | 0.757000 | -8.429457 |
| HCN | -16.218749 | 0.489177 | 0.496900 | -4.846491 |
| HCO | -22.263922 | 0.435162 | 0.444700 | -5.985318 |
2020-06-26 15:19:33 +02:00
| HCl | -15.635201 | 0.168679 | 0.171000 | -1.456303 |
2020-06-12 00:57:41 +02:00
| HF | -24.901984 | 0.216210 | 0.226100 | -6.205772 |
| HOCl | -31.618416 | 0.254674 | 0.264700 | -6.291255 |
| Li2 | -0.431450 | 0.038836 | 0.038900 | -0.040420 |
| LiF | -24.599303 | 0.217138 | 0.222000 | -3.050674 |
| LiH | -0.787778 | 0.091555 | 0.092430 | -0.549226 |
| N2 | -19.950557 | 0.354494 | 0.364600 | -6.341628 |
| N2H4 | -22.265923 | 0.670196 | 0.699600 | -18.451185 |
| NH | -10.425746 | 0.127799 | 0.133500 | -3.577669 |
| NH2 | -11.079649 | 0.281785 | 0.290400 | -5.405904 |
| NH3 | -11.759160 | 0.461381 | 0.475500 | -8.859937 |
| NO | -25.930152 | 0.234900 | 0.244500 | -6.024226 |
2020-06-26 15:19:33 +02:00
| Na2 | -0.390679 | 0.026719 | 0.026800 | -0.050912 |
| NaCl | -15.302335 | 0.153750 | 0.157400 | -2.290587 |
2020-06-12 00:57:41 +02:00
| O2 | -31.979613 | 0.185173 | 0.192400 | -4.535157 |
| OH | -16.561506 | 0.164370 | 0.170200 | -3.658685 |
| P2 | -13.127173 | 0.177047 | 0.186000 | -5.618317 |
| PH2 | -7.716932 | 0.242037 | 0.244000 | -1.231855 |
| PH3 | -8.355575 | 0.380764 | 0.389000 | -5.167860 |
| S2 | -20.413971 | 0.158863 | 0.164000 | -3.223716 |
2020-06-26 15:19:33 +02:00
| SO | -26.220100 | 0.195325 | 0.200700 | -3.372844 |
| SO2 | -42.326303 | 0.404308 | 0.414400 | -6.332828 |
2020-06-12 00:57:41 +02:00
| Si2 | -7.650055 | 0.117888 | 0.121000 | -1.952632 |
| Si2H6 | -11.382209 | 0.850547 | 0.849000 | 0.970490 |
| SiH2_1A1 | -5.010012 | 0.244097 | 0.243000 | 0.688283 |
| SiH2_3B1 | -4.977435 | 0.211520 | 0.210000 | 0.953656 |
| SiH3 | -5.628432 | 0.362600 | 0.363000 | -0.250802 |
| SiH4 | -6.282376 | 0.516629 | 0.515000 | 1.022373 |
| SiO | -19.964702 | 0.301399 | 0.306700 | -3.326636 |
|---------+------------+----------+----------+------------|
| | | | MAD | 4.52 |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
**** MAD = 4.52
2020-07-13 02:23:59 +02:00
*** DFT
2020-06-12 00:57:41 +02:00
**** PBE
***** Table
#+NAME: qz-pbe
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.996113 | | | |
| C | -5.419470 | | | |
| Cl | -14.944710 | | | |
| F | -24.193963 | | | |
| H | -0.499094 | | | |
| Li | -0.200892 | | | |
| N | -9.787765 | | | |
| Na | -0.187644 | | | |
| O | -15.900388 | | | |
| P | -6.463886 | | | |
| S | -10.113756 | | | |
| Si | -3.765284 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.585461 | 0.090254 | 0.079400 | 6.810859 |
| C2H2 | -12.488592 | 0.651463 | 0.642400 | 5.686932 |
| C2H4 | -13.736782 | 0.901463 | 0.899000 | 1.545791 |
| C2H6 | -14.966450 | 1.132943 | 1.136900 | -2.483005 |
2020-06-26 15:19:33 +02:00
| CH | -6.052660 | 0.134095 | 0.133900 | 0.122198 |
2020-06-12 00:57:41 +02:00
| CH2_1A1 | -6.698745 | 0.281086 | 0.288900 | -4.903179 |
| CH2_3B1 | -6.729359 | 0.311700 | 0.304100 | 4.768983 |
| CH3 | -7.409139 | 0.492385 | 0.490800 | 0.994623 |
| CH3Cl | -22.491130 | 0.629667 | 0.631000 | -0.836418 |
| CH4 | -8.080418 | 0.664570 | 0.670300 | -3.595759 |
| CN | -15.511957 | 0.304722 | 0.288800 | 9.991015 |
| CO | -21.735759 | 0.415900 | 0.413700 | 1.380417 |
| CO2 | -37.861779 | 0.641531 | 0.621400 | 12.632694 |
| CS | -15.811579 | 0.278352 | 0.274000 | 2.731125 |
2020-06-26 15:19:33 +02:00
| Cl2 | -29.992204 | 0.102785 | 0.094000 | 5.512432 |
| ClF | -39.248033 | 0.109360 | 0.100100 | 5.811056 |
| ClO | -30.967368 | 0.122270 | 0.104700 | 11.025649 |
2020-06-12 00:57:41 +02:00
| F2 | -48.459866 | 0.071941 | 0.062200 | 6.112297 |
| H2CO | -22.920021 | 0.601974 | 0.596700 | 3.309249 |
| H2O | -17.255624 | 0.357046 | 0.371900 | -9.320794 |
| H2O2 | -33.220408 | 0.421442 | 0.429400 | -4.993414 |
| H2S | -11.398268 | 0.286323 | 0.292000 | -3.562416 |
| H3COH | -24.127495 | 0.811259 | 0.818700 | -4.669484 |
| H3CSH | -18.282355 | 0.752751 | 0.757000 | -2.666170 |
| HCN | -16.213545 | 0.507216 | 0.496900 | 6.473084 |
| HCO | -22.275067 | 0.456114 | 0.444700 | 7.162174 |
2020-06-26 15:19:33 +02:00
| HCl | -15.610589 | 0.166785 | 0.171000 | -2.645028 |
2020-06-12 00:57:41 +02:00
| HF | -24.907159 | 0.214102 | 0.226100 | -7.528823 |
| HOCl | -31.610199 | 0.266007 | 0.264700 | 0.820118 |
| Li2 | -0.428778 | 0.026993 | 0.038900 | -7.471700 |
| LiF | -24.608982 | 0.214127 | 0.222000 | -4.940238 |
| LiH | -0.783966 | 0.083979 | 0.092430 | -5.303148 |
| N2 | -19.947513 | 0.371984 | 0.364600 | 4.633387 |
| N2H4 | -22.264991 | 0.693084 | 0.699600 | -4.088952 |
| NH | -10.425731 | 0.138871 | 0.133500 | 3.370565 |
| NH2 | -11.079235 | 0.293282 | 0.290400 | 1.808213 |
| NH3 | -11.753182 | 0.468134 | 0.475500 | -4.622301 |
| NO | -25.946807 | 0.258654 | 0.244500 | 8.881465 |
2020-06-26 15:19:33 +02:00
| Na2 | -0.394252 | 0.018964 | 0.026800 | -4.917279 |
| NaCl | -15.279954 | 0.147600 | 0.157400 | -6.149729 |
2020-06-12 00:57:41 +02:00
| O2 | -32.012615 | 0.211838 | 0.192400 | 12.197753 |
| OH | -16.566564 | 0.167082 | 0.170200 | -1.956880 |
| P2 | -13.119844 | 0.192073 | 0.186000 | 3.810736 |
| PH2 | -7.709285 | 0.247210 | 0.244000 | 2.014502 |
| PH3 | -8.342126 | 0.380957 | 0.389000 | -5.046939 |
| S2 | -20.407875 | 0.180363 | 0.164000 | 10.267925 |
2020-06-26 15:19:33 +02:00
| SO | -26.230786 | 0.216642 | 0.200700 | 10.003855 |
| SO2 | -42.348182 | 0.433649 | 0.414400 | 12.079208 |
2020-06-12 00:57:41 +02:00
| Si2 | -7.658985 | 0.128417 | 0.121000 | 4.654209 |
| Si2H6 | -11.352960 | 0.827826 | 0.849000 | -13.286890 |
| SiH2_1A1 | -4.999649 | 0.236176 | 0.243000 | -4.281950 |
| SiH2_3B1 | -4.975344 | 0.211872 | 0.210000 | 1.174493 |
| SiH3 | -5.618258 | 0.355690 | 0.363000 | -4.586834 |
| SiH4 | -6.262304 | 0.500642 | 0.515000 | -9.009586 |
| SiO | -19.969823 | 0.304150 | 0.306700 | -1.599921 |
|---------+------------+----------+----------+------------|
| | | | | 5.31 |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
***** MAD = 5.31
**** BLYP
***** Table
#+NAME: qz-blyp
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.991021 | | | |
| C | -5.412598 | | | |
| Cl | -14.919841 | | | |
| F | -24.196641 | | | |
| H | -0.496668 | | | |
| Li | -0.196523 | | | |
| N | -9.774215 | | | |
| Na | -0.183513 | | | |
| O | -15.896302 | | | |
| P | -6.436362 | | | |
| S | -10.088113 | | | |
| Si | -3.746117 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.581105 | 0.093416 | 0.079400 | 8.794900 |
| C2H2 | -12.444933 | 0.626402 | 0.642400 | -10.039185 |
| C2H4 | -13.685815 | 0.873948 | 0.899000 | -15.720380 |
| C2H6 | -14.907022 | 1.101818 | 1.136900 | -22.014161 |
2020-06-26 15:19:33 +02:00
| CH | -6.043997 | 0.134732 | 0.133900 | 0.521937 |
2020-06-12 00:57:41 +02:00
| CH2_1A1 | -6.687178 | 0.281244 | 0.288900 | -4.804164 |
| CH2_3B1 | -6.706316 | 0.300382 | 0.304100 | -2.333016 |
| CH3 | -7.385337 | 0.482736 | 0.490800 | -5.060413 |
| CH3Cl | -22.429883 | 0.607440 | 0.631000 | -14.784249 |
| CH4 | -8.052982 | 0.653713 | 0.670300 | -10.408709 |
| CN | -15.475762 | 0.288949 | 0.288800 | 0.093706 |
| CO | -21.708370 | 0.399470 | 0.413700 | -8.929264 |
| CO2 | -37.811066 | 0.605864 | 0.621400 | -9.748869 |
| CS | -15.763990 | 0.263279 | 0.274000 | -6.727259 |
2020-06-26 15:19:33 +02:00
| Cl2 | -29.928995 | 0.089312 | 0.094000 | -2.941646 |
| ClF | -39.215763 | 0.099281 | 0.100100 | -0.514109 |
| ClO | -30.926204 | 0.110061 | 0.104700 | 3.364026 |
2020-06-12 00:57:41 +02:00
| F2 | -48.459108 | 0.065827 | 0.062200 | 2.275710 |
| H2CO | -22.884610 | 0.582374 | 0.596700 | -8.989620 |
| H2O | -17.241272 | 0.351634 | 0.371900 | -12.717165 |
| H2O2 | -33.194243 | 0.408302 | 0.429400 | -13.238958 |
| H2S | -11.365291 | 0.283842 | 0.292000 | -5.119299 |
| H3COH | -24.084315 | 0.788744 | 0.818700 | -18.797902 |
| H3CSH | -18.217455 | 0.730072 | 0.757000 | -16.897596 |
| HCN | -16.175282 | 0.491801 | 0.496900 | -3.199774 |
| HCO | -22.242930 | 0.437362 | 0.444700 | -4.604523 |
2020-06-26 15:19:33 +02:00
| HCl | -15.579836 | 0.163327 | 0.171000 | -4.814990 |
2020-06-12 00:57:41 +02:00
| HF | -24.903739 | 0.210430 | 0.226100 | -9.832805 |
| HOCl | -31.565360 | 0.252548 | 0.264700 | -7.625330 |
| Li2 | -0.423060 | 0.030014 | 0.038900 | -5.575805 |
| LiF | -24.608480 | 0.215317 | 0.222000 | -4.193856 |
| LiH | -0.786232 | 0.093041 | 0.092430 | 0.383328 |
| N2 | -19.912735 | 0.364304 | 0.364600 | -0.185701 |
| N2H4 | -22.214434 | 0.679331 | 0.699600 | -12.718722 |
| NH | -10.410820 | 0.139936 | 0.133500 | 4.038817 |
| NH2 | -11.060764 | 0.293212 | 0.290400 | 1.764813 |
| NH3 | -11.729136 | 0.464916 | 0.475500 | -6.641279 |
| NO | -25.917673 | 0.247156 | 0.244500 | 1.666632 |
2020-06-26 15:19:33 +02:00
| Na2 | -0.388370 | 0.021343 | 0.026800 | -3.424291 |
| NaCl | -15.250389 | 0.147034 | 0.157400 | -6.504637 |
2020-06-12 00:57:41 +02:00
| O2 | -31.987788 | 0.195183 | 0.192400 | 1.746637 |
| OH | -16.558490 | 0.165520 | 0.170200 | -2.936645 |
| P2 | -13.062675 | 0.189951 | 0.186000 | 2.479422 |
| PH2 | -7.681612 | 0.251914 | 0.244000 | 4.966423 |
| PH3 | -8.312789 | 0.386423 | 0.389000 | -1.616968 |
| S2 | -20.342707 | 0.166480 | 0.164000 | 1.556511 |
2020-06-26 15:19:33 +02:00
| SO | -26.188802 | 0.204387 | 0.200700 | 2.313621 |
| SO2 | -42.287717 | 0.407000 | 0.414400 | -4.643549 |
2020-06-12 00:57:41 +02:00
| Si2 | -7.612194 | 0.119959 | 0.121000 | -0.652987 |
| Si2H6 | -11.307383 | 0.835140 | 0.849000 | -8.697220 |
| SiH2_1A1 | -4.983426 | 0.243973 | 0.243000 | 0.610412 |
| SiH2_3B1 | -4.951731 | 0.212278 | 0.210000 | 1.429302 |
| SiH3 | -5.598245 | 0.362124 | 0.363000 | -0.549741 |
| SiH4 | -6.244183 | 0.511393 | 0.515000 | -2.263286 |
| SiO | -19.943358 | 0.300938 | 0.306700 | -3.615500 |
|---------+------------+----------+----------+------------|
| | | | | 5.86 |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
***** MAD = 5.86
**** PBE0
***** Table
#+NAME: qz-pbe0
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.997452 | | | |
| C | -5.422029 | | | |
| Cl | -14.950878 | | | |
| F | -24.192415 | | | |
| H | -0.500774 | | | |
| Li | -0.201291 | | | |
| N | -9.792066 | | | |
| Na | -0.187727 | | | |
| O | -15.900799 | | | |
| P | -6.467975 | | | |
| S | -10.118676 | | | |
| Si | -3.766609 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.588594 | 0.090369 | 0.079400 | 6.883073 |
| C2H2 | -12.485145 | 0.639540 | 0.642400 | -1.794676 |
| C2H4 | -13.740661 | 0.893509 | 0.899000 | -3.445750 |
| C2H6 | -14.978721 | 1.130021 | 1.136900 | -4.316348 |
2020-06-26 15:19:33 +02:00
| CH | -6.054538 | 0.131735 | 0.133900 | -1.358557 |
2020-06-12 00:57:41 +02:00
| CH2_1A1 | -6.701849 | 0.278273 | 0.288900 | -6.668662 |
| CH2_3B1 | -6.734346 | 0.310770 | 0.304100 | 4.185512 |
| CH3 | -7.415620 | 0.491270 | 0.490800 | 0.295188 |
| CH3Cl | -22.499556 | 0.624328 | 0.631000 | -4.186577 |
| CH4 | -8.088442 | 0.663318 | 0.670300 | -4.381238 |
| CN | -15.493699 | 0.279605 | 0.288800 | -5.769987 |
| CO | -21.722253 | 0.399425 | 0.413700 | -8.957910 |
| CO2 | -37.833733 | 0.610105 | 0.621400 | -7.087414 |
| CS | -15.803592 | 0.262888 | 0.274000 | -6.972920 |
2020-06-26 15:19:33 +02:00
| Cl2 | -29.995791 | 0.094036 | 0.094000 | 0.022690 |
| ClF | -39.236734 | 0.093441 | 0.100100 | -4.178380 |
| ClO | -30.954652 | 0.102975 | 0.104700 | -1.082362 |
2020-06-12 00:57:41 +02:00
| F2 | -48.430335 | 0.045504 | 0.062200 | -10.476798 |
| H2CO | -22.909527 | 0.585152 | 0.596700 | -7.246535 |
| H2O | -17.250915 | 0.348568 | 0.371900 | -14.640869 |
| H2O2 | -33.199395 | 0.396249 | 0.429400 | -20.802315 |
| H2S | -11.403814 | 0.283591 | 0.292000 | -5.276874 |
| H3COH | -24.125892 | 0.799969 | 0.818700 | -11.754054 |
| H3CSH | -18.291108 | 0.747309 | 0.757000 | -6.081038 |
| HCN | -16.202675 | 0.487807 | 0.496900 | -5.706188 |
| HCO | -22.260629 | 0.437027 | 0.444700 | -4.814763 |
2020-06-26 15:19:33 +02:00
| HCl | -15.616600 | 0.164948 | 0.171000 | -3.797412 |
2020-06-12 00:57:41 +02:00
| HF | -24.901005 | 0.207816 | 0.226100 | -11.473292 |
| HOCl | -31.601767 | 0.249317 | 0.264700 | -9.653257 |
| Li2 | -0.429768 | 0.027186 | 0.038900 | -7.350531 |
| LiF | -24.598395 | 0.204688 | 0.222000 | -10.863154 |
| LiH | -0.785007 | 0.082943 | 0.092430 | -5.953161 |
| N2 | -19.932145 | 0.348013 | 0.364600 | -10.408226 |
| N2H4 | -22.261313 | 0.674087 | 0.699600 | -16.009406 |
| NH | -10.427051 | 0.134212 | 0.133500 | 0.446761 |
| NH2 | -11.079782 | 0.286169 | 0.290400 | -2.654784 |
| NH3 | -11.754277 | 0.459890 | 0.475500 | -9.795326 |
| NO | -25.926359 | 0.233495 | 0.244500 | -6.906061 |
2020-06-26 15:19:33 +02:00
| Na2 | -0.394385 | 0.018931 | 0.026800 | -4.937734 |
| NaCl | -15.284925 | 0.146320 | 0.157400 | -6.952581 |
2020-06-12 00:57:41 +02:00
| O2 | -31.987936 | 0.186337 | 0.192400 | -3.804315 |
| OH | -16.563529 | 0.161956 | 0.170200 | -5.173102 |
| P2 | -13.112544 | 0.176594 | 0.186000 | -5.902083 |
| PH2 | -7.714100 | 0.244578 | 0.244000 | 0.362752 |
| PH3 | -8.348230 | 0.377934 | 0.389000 | -6.943844 |
| S2 | -20.405906 | 0.168555 | 0.164000 | 2.858570 |
2020-06-26 15:19:33 +02:00
| SO | -26.217245 | 0.197770 | 0.200700 | -1.838761 |
| SO2 | -42.317092 | 0.396818 | 0.414400 | -11.033038 |
2020-06-12 00:57:41 +02:00
| Si2 | -7.655617 | 0.122398 | 0.121000 | 0.877309 |
| Si2H6 | -11.369931 | 0.832069 | 0.849000 | -10.624086 |
| SiH2_1A1 | -5.003141 | 0.234985 | 0.243000 | -5.029784 |
| SiH2_3B1 | -4.980327 | 0.212170 | 0.210000 | 1.361798 |
| SiH3 | -5.626105 | 0.357174 | 0.363000 | -3.655693 |
| SiH4 | -6.272909 | 0.503205 | 0.515000 | -7.401532 |
| SiO | -19.953249 | 0.285840 | 0.306700 | -13.089596 |
|---------+------------+----------+----------+------------|
| | | | | 6.28 |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
***** MAD = 6.28
**** B3LYP
***** Table
#+NAME: qz-b3lyp
2020-06-08 01:23:18 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+-------------------|
2020-06-12 00:57:41 +02:00
| Be | -1.001255 | | | |
| C | -5.432926 | | | |
| Cl | -14.960683 | | | |
| F | -24.226982 | | | |
| H | -0.501546 | | | |
| Li | -0.200648 | | | |
| N | -9.801448 | | | |
| Na | -0.187270 | | | |
| O | -15.923588 | | | |
| P | -6.464937 | | | |
| S | -10.122374 | | | |
| Si | -3.766700 | | | |
2020-06-08 01:23:18 +02:00
|---------+------------+----------+----------+-------------------|
2020-06-12 00:57:41 +02:00
| BeH | -1.596944 | 0.094142 | 0.079400 | 9.250975 |
| C2H2 | -12.496314 | 0.627370 | 0.642400 | -9.431554 |
| C2H4 | -13.753737 | 0.881700 | 0.899000 | -10.856141 |
| C2H6 | -14.992301 | 1.117171 | 1.136900 | -12.379953 |
2020-06-26 15:19:33 +02:00
| CH | -6.069189 | 0.134717 | 0.133900 | 0.512485 |
2020-06-12 00:57:41 +02:00
| CH2_1A1 | -6.719706 | 0.283687 | 0.288900 | -3.271109 |
| CH2_3B1 | -6.739885 | 0.303866 | 0.304100 | -0.146864 |
| CH3 | -7.425926 | 0.488361 | 0.490800 | -1.530256 |
| CH3Cl | -22.512309 | 0.614061 | 0.631000 | -10.629428 |
| CH4 | -8.101321 | 0.662210 | 0.670300 | -5.076642 |
| CN | -15.508332 | 0.273958 | 0.288800 | -9.313486 |
| CO | -21.750271 | 0.393758 | 0.413700 | -12.514055 |
| CO2 | -37.874378 | 0.594277 | 0.621400 | -17.019776 |
| CS | -15.811994 | 0.256694 | 0.274000 | -10.859752 |
2020-06-26 15:19:33 +02:00
| Cl2 | -30.007877 | 0.086511 | 0.094000 | -4.699652 |
| ClF | -39.279276 | 0.091611 | 0.100100 | -5.327128 |
| ClO | -30.983992 | 0.099721 | 0.104700 | -3.124255 |
2020-06-12 00:57:41 +02:00
| F2 | -48.503861 | 0.049897 | 0.062200 | -7.720035 |
| H2CO | -22.939619 | 0.580012 | 0.596700 | -10.471684 |
| H2O | -17.278376 | 0.351695 | 0.371900 | -12.678768 |
| H2O2 | -33.249734 | 0.399465 | 0.429400 | -18.784350 |
| H2S | -11.412149 | 0.286682 | 0.292000 | -3.337173 |
| H3COH | -24.157150 | 0.794451 | 0.818700 | -15.216770 |
| H3CSH | -18.300357 | 0.738872 | 0.757000 | -11.375799 |
| HCN | -16.220379 | 0.484459 | 0.496900 | -7.807004 |
| HCO | -22.288737 | 0.430677 | 0.444700 | -8.799560 |
2020-06-26 15:19:33 +02:00
| HCl | -15.627044 | 0.164814 | 0.171000 | -3.881629 |
2020-06-12 00:57:41 +02:00
| HF | -24.938080 | 0.209552 | 0.226100 | -10.384114 |
| HOCl | -31.632890 | 0.247073 | 0.264700 | -11.061366 |
| Li2 | -0.432372 | 0.031075 | 0.038900 | -4.910377 |
| LiF | -24.639077 | 0.211447 | 0.222000 | -6.622126 |
| LiH | -0.795699 | 0.093504 | 0.092430 | 0.673966 |
| N2 | -19.954026 | 0.351129 | 0.364600 | -8.453201 |
| N2H4 | -22.286544 | 0.677462 | 0.699600 | -13.891975 |
| NH | -10.440530 | 0.137535 | 0.133500 | 2.531993 |
| NH2 | -11.096101 | 0.291560 | 0.290400 | 0.727848 |
| NH3 | -11.771877 | 0.465789 | 0.475500 | -6.093546 |
| NO | -25.958333 | 0.233297 | 0.244500 | -7.030061 |
2020-06-26 15:19:33 +02:00
| Na2 | -0.396700 | 0.022161 | 0.026800 | -2.911108 |
| NaCl | -15.296696 | 0.148743 | 0.157400 | -5.432173 |
2020-06-12 00:57:41 +02:00
| O2 | -32.028914 | 0.181739 | 0.192400 | -6.689986 |
| OH | -16.589610 | 0.164476 | 0.170200 | -3.592173 |
| P2 | -13.111363 | 0.181489 | 0.186000 | -2.830788 |
| PH2 | -7.721268 | 0.253238 | 0.244000 | 5.796902 |
| PH3 | -8.359389 | 0.389813 | 0.389000 | 0.510226 |
| S2 | -20.406242 | 0.161494 | 0.164000 | -1.572441 |
2020-06-26 15:19:33 +02:00
| SO | -26.240935 | 0.194973 | 0.200700 | -3.593513 |
| SO2 | -42.359666 | 0.390116 | 0.414400 | -15.238359 |
2020-06-12 00:57:41 +02:00
| Si2 | -7.651391 | 0.117991 | 0.121000 | -1.887894 |
| Si2H6 | -11.393669 | 0.850991 | 0.849000 | 1.249087 |
| SiH2_1A1 | -5.016390 | 0.246597 | 0.243000 | 2.257138 |
| SiH2_3B1 | -4.985386 | 0.215594 | 0.210000 | 3.510128 |
| SiH3 | -5.639377 | 0.368038 | 0.363000 | 3.161610 |
| SiH4 | -6.292994 | 0.520108 | 0.515000 | 3.205273 |
| SiO | -19.982273 | 0.291986 | 0.306700 | -9.233249 |
2020-06-08 01:23:18 +02:00
|---------+------------+----------+----------+-------------------|
2020-06-12 00:57:41 +02:00
| | | | | 6.75|
2020-06-08 01:23:18 +02:00
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
2020-06-12 00:57:41 +02:00
***** MAD = 6.75
2020-07-13 02:23:59 +02:00
*** $\mu=0$
2020-06-12 00:57:41 +02:00
**** CIPSI
***** Table
#+NAME: qz-cipsi-0.00
2020-07-13 02:23:59 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+-----------+------|
| Be | -0.996113 | | | | 5 |
| C | -5.415582 | | | | 7 |
| Cl | -14.941294 | | | | 15 |
| F | -24.190210 | | | | 6 |
| H | -0.498770 | | | | 1 |
| Li | -0.200729 | | | | 1 |
| N | -9.783480 | | | | 6 |
| Na | -0.187500 | | | | 1 |
| O | -15.894959 | | | | 9 |
| P | -6.462693 | | | | 6 |
| S | -10.109762 | | | | 19 |
| Si | -3.762672 | | | | 9 |
|---------+------------+----------+----------+-----------+------|
| BeH | -1.583115 | 0.088232 | 0.079400 | 5.541972 | 12 |
| C2H2 | -12.488328 | 0.659624 | 0.642400 | 10.808245 | 47 |
| C2H4 | -13.736638 | 0.910393 | 0.899000 | 7.149120 | 95 |
| C2H6 | -14.966045 | 1.142260 | 1.136900 | 3.363185 | 95 |
| CH | -6.048946 | 0.134595 | 0.133900 | 0.435808 | 18 |
| CH2_1A1 | -6.698453 | 0.285331 | 0.288900 | -2.239894 | 23 |
| CH2_3B1 | -6.721641 | 0.308519 | 0.304100 | 2.772746 | 17 |
| CH3 | -7.405463 | 0.493570 | 0.490800 | 1.738166 | 17 |
| CH3Cl | -22.490905 | 0.637718 | 0.631000 | 4.215912 | 191 |
| CH4 | -8.080312 | 0.669649 | 0.670300 | -0.408667 | 23 |
| CN | -15.507119 | 0.308057 | 0.288800 | 12.084231 | 119 |
| CO | -21.735532 | 0.424992 | 0.413700 | 7.085892 | 47 |
| CO2 | -37.861631 | 0.656132 | 0.621400 | 21.794739 | 95 |
| CS | -15.811131 | 0.285787 | 0.274000 | 7.396201 | 47 |
| Cl2 | -29.991930 | 0.109342 | 0.094000 | 9.627435 | 47 |
| ClF | -39.247872 | 0.116368 | 0.100100 | 10.208333 | 95 |
| ClO | -30.963320 | 0.127067 | 0.104700 | 14.035822 | 154 |
| F2 | -48.459420 | 0.079000 | 0.062200 | 10.541862 | 11 |
| H2CO | -22.919626 | 0.611545 | 0.596700 | 9.315159 | 95 |
| H2O | -17.255335 | 0.362836 | 0.371900 | -5.687902 | 11 |
| H2O2 | -33.220095 | 0.432637 | 0.429400 | 2.031210 | 95 |
| H2S | -11.398296 | 0.290993 | 0.292000 | -0.631958 | 47 |
| H3COH | -24.128034 | 0.822412 | 0.818700 | 2.329429 | 383 |
| H3CSH | -18.281264 | 0.760838 | 0.757000 | 2.408673 | 383 |
| HCN | -16.213189 | 0.515356 | 0.496900 | 11.581428 | 47 |
| HCO | -22.271978 | 0.462668 | 0.444700 | 11.275066 | 107 |
| HCl | -15.610265 | 0.170201 | 0.171000 | -0.501417 | 23 |
| HF | -24.906845 | 0.217864 | 0.226100 | -5.168297 | 5 |
| HOCl | -31.609821 | 0.274799 | 0.264700 | 6.336979 | 191 |
| Li2 | -0.428651 | 0.027192 | 0.038900 | -7.346835 | 5 |
| LiF | -24.608638 | 0.217698 | 0.222000 | -2.699415 | 23 |
| LiH | -0.783831 | 0.084331 | 0.092430 | -5.081944 | 5 |
| N2 | -19.947110 | 0.380149 | 0.364600 | 9.757363 | 11 |
| N2H4 | -22.265074 | 0.703032 | 0.699600 | 2.153374 | 191 |
| NH | -10.420125 | 0.137874 | 0.133500 | 2.744896 | 9 |
| NH2 | -11.075337 | 0.294316 | 0.290400 | 2.457367 | 17 |
| NH3 | -11.753018 | 0.473227 | 0.475500 | -1.426539 | 11 |
| NO | -25.943564 | 0.265125 | 0.244500 | 12.942112 | 39 |
| Na2 | -0.393863 | 0.018862 | 0.026800 | -4.980927 | 5 |
| NaCl | -15.279741 | 0.150947 | 0.157400 | -4.049106 | 47 |
| O2 | -32.007136 | 0.217219 | 0.192400 | 15.574170 | 19 |
| OH | -16.562626 | 0.168897 | 0.170200 | -0.817527 | 7 |
| P2 | -13.119641 | 0.194256 | 0.186000 | 5.180530 | 47 |
| PH2 | -7.705612 | 0.245379 | 0.244000 | 0.865167 | 75 |
| PH3 | -8.341991 | 0.382987 | 0.389000 | -3.773112 | 95 |
| S2 | -20.404837 | 0.185312 | 0.164000 | 13.373657 | 91 |
| SO | -26.226737 | 0.222016 | 0.200700 | 13.375968 | 137 |
| SO2 | -42.347928 | 0.448248 | 0.414400 | 21.240017 | 190 |
| Si2 | -7.653149 | 0.127804 | 0.121000 | 4.269585 | 71 |
| Si2H6 | -11.351844 | 0.833877 | 0.849000 | -9.490093 | 191 |
| SiH2_1A1 | -4.999333 | 0.239120 | 0.243000 | -2.435017 | 47 |
| SiH2_3B1 | -4.969709 | 0.209496 | 0.210000 | -0.316282 | 69 |
| SiH3 | -5.614626 | 0.355642 | 0.363000 | -4.617318 | 122 |
| SiH4 | -6.262873 | 0.505119 | 0.515000 | -6.200410 | 95 |
| SiO | -19.969703 | 0.312072 | 0.306700 | 3.370795 | 95 |
|---------+------------+----------+----------+-----------+------|
| | | | MAD | 6.35 | |
2020-06-12 00:57:41 +02:00
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
***** MAD = 6.35
**** QMC with Jastrow
***** Table
#+NAME: qz-dmc-0.00
2020-07-13 02:23:59 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+-----------+----------+------|
| Be | -0.998257 | 0.000053 | 0.000000 | 0.000075 | | | | 5 |
| C | -5.416982 | 0.000100 | 0.000000 | 0.000142 | | | | 7 |
| Cl | -14.941523 | 0.000161 | 0.000000 | 0.000228 | | | | 15 |
| F | -24.189470 | 0.000252 | 0.000000 | 0.000356 | | | | 6 |
| H | -0.500003 | 0.000003 | 0.000000 | 0.000004 | | | | 1 |
| Li | -0.196353 | 0.000001 | 0.000000 | 0.000001 | | | | 1 |
| N | -9.789185 | 0.000093 | 0.000000 | 0.000132 | | | | 6 |
| Na | -0.182093 | 0.000011 | 0.000000 | 0.000016 | | | | 1 |
| O | -15.893033 | 0.000140 | 0.000000 | 0.000197 | | | | 9 |
| P | -6.462550 | 0.000105 | 0.000000 | 0.000148 | | | | 6 |
| S | -10.108931 | 0.000147 | 0.000000 | 0.000208 | | | | 19 |
| Si | -3.758660 | 0.000096 | 0.000000 | 0.000135 | | | | 9 |
|---------+------------+----------+----------+----------+-----------+-----------+----------+------|
| BeH | -1.588246 | 0.000084 | 0.089987 | 0.000099 | 0.079400 | 6.643330 | 0.062381 | 12 |
| C2H2 | -12.491964 | 0.000440 | 0.657994 | 0.000483 | 0.642400 | 9.785361 | 0.303235 | 47 |
| C2H4 | -13.744427 | 0.000251 | 0.910452 | 0.000322 | 0.899000 | 7.186096 | 0.202087 | 95 |
| C2H6 | -14.986022 | 0.000351 | 1.152040 | 0.000405 | 1.136900 | 9.500747 | 0.253828 | 95 |
| CH | -6.050004 | 0.000152 | 0.133019 | 0.000182 | 0.133900 | -0.552744 | 0.114077 | 18 |
| CH2_1A1 | -6.705378 | 0.000195 | 0.288390 | 0.000219 | 0.288900 | -0.319736 | 0.137646 | 23 |
| CH2_3B1 | -6.726726 | 0.000187 | 0.309738 | 0.000212 | 0.304100 | 3.538175 | 0.133286 | 17 |
| CH3 | -7.414007 | 0.000222 | 0.497017 | 0.000244 | 0.490800 | 3.901101 | 0.152954 | 17 |
| CH3Cl | -22.495070 | 0.000373 | 0.636557 | 0.000419 | 0.631000 | 3.486858 | 0.262726 | 191 |
| CH4 | -8.094375 | 0.000303 | 0.677381 | 0.000319 | 0.670300 | 4.443631 | 0.200209 | 23 |
| CN | -15.490216 | 0.000461 | 0.284049 | 0.000481 | 0.288800 | -2.981091 | 0.302079 | 119 |
| CO | -21.725909 | 0.000482 | 0.415893 | 0.000512 | 0.413700 | 1.376401 | 0.321142 | 47 |
| CO2 | -37.831330 | 0.000385 | 0.628281 | 0.000486 | 0.621400 | 4.317775 | 0.305191 | 95 |
| CS | -15.797010 | 0.000397 | 0.271097 | 0.000435 | 0.274000 | -1.821748 | 0.272866 | 47 |
| Cl2 | -29.976935 | 0.000242 | 0.093889 | 0.000403 | 0.094000 | -0.069604 | 0.253162 | 47 |
| ClF | -39.228659 | 0.000390 | 0.097667 | 0.000492 | 0.100100 | -1.527010 | 0.308621 | 95 |
| ClO | -30.934421 | 0.000293 | 0.099865 | 0.000362 | 0.104700 | -3.034285 | 0.227314 | 154 |
| F2 | -48.429157 | 0.000362 | 0.050217 | 0.000621 | 0.062200 | -7.519357 | 0.389442 | 11 |
| H2CO | -22.910746 | 0.000299 | 0.600725 | 0.000345 | 0.596700 | 2.525867 | 0.216443 | 95 |
| H2O | -17.258069 | 0.000281 | 0.365030 | 0.000313 | 0.371900 | -4.310869 | 0.196661 | 11 |
| H2O2 | -33.200067 | 0.000342 | 0.413994 | 0.000441 | 0.429400 | -9.667135 | 0.276916 | 95 |
| H2S | -11.399427 | 0.000293 | 0.290491 | 0.000328 | 0.292000 | -0.946842 | 0.205642 | 47 |
| H3COH | -24.131705 | 0.000519 | 0.821679 | 0.000547 | 0.818700 | 1.869087 | 0.343160 | 383 |
| H3CSH | -18.286397 | 0.000402 | 0.760473 | 0.000440 | 0.757000 | 2.179309 | 0.276279 | 383 |
| HCN | -16.208257 | 0.000508 | 0.502087 | 0.000526 | 0.496900 | 3.254822 | 0.329929 | 47 |
| HCO | -22.255600 | 0.000234 | 0.445582 | 0.000290 | 0.444700 | 0.553312 | 0.182042 | 107 |
| HCl | -15.612188 | 0.000262 | 0.170662 | 0.000308 | 0.171000 | -0.211815 | 0.193041 | 23 |
| HF | -24.909398 | 0.000327 | 0.219925 | 0.000412 | 0.226100 | -3.874563 | 0.258821 | 5 |
| HOCl | -31.593907 | 0.000403 | 0.259348 | 0.000456 | 0.264700 | -3.358706 | 0.286314 | 191 |
| Li2 | -0.427836 | 0.000061 | 0.035130 | 0.000061 | 0.038900 | -2.366012 | 0.038336 | 5 |
| LiF | -24.609450 | 0.000421 | 0.223627 | 0.000491 | 0.222000 | 1.021071 | 0.308070 | 23 |
| LiH | -0.788011 | 0.000060 | 0.091655 | 0.000060 | 0.092430 | -0.486213 | 0.037934 | 5 |
| N2 | -19.935320 | 0.000390 | 0.356951 | 0.000433 | 0.364600 | -4.799910 | 0.271597 | 11 |
| N2H4 | -22.263537 | 0.000345 | 0.685156 | 0.000393 | 0.699600 | -9.063858 | 0.246605 | 191 |
| NH | -10.419103 | 0.000148 | 0.129915 | 0.000175 | 0.133500 | -2.249665 | 0.110000 | 9 |
| NH2 | -11.076262 | 0.000210 | 0.287071 | 0.000230 | 0.290400 | -2.088887 | 0.144120 | 17 |
| NH3 | -11.759717 | 0.000253 | 0.470523 | 0.000270 | 0.475500 | -3.122881 | 0.169593 | 11 |
| NO | -25.917224 | 0.000550 | 0.235006 | 0.000575 | 0.244500 | -5.957526 | 0.361063 | 39 |
| Na2 | -0.391522 | 0.000067 | 0.027336 | 0.000071 | 0.026800 | 0.336293 | 0.044569 | 5 |
| NaCl | -15.282153 | 0.000326 | 0.158537 | 0.000364 | 0.157400 | 0.713729 | 0.228455 | 47 |
| O2 | -31.970663 | 0.000677 | 0.184596 | 0.000732 | 0.192400 | -4.897096 | 0.459369 | 19 |
| OH | -16.560230 | 0.000229 | 0.167193 | 0.000268 | 0.170200 | -1.886629 | 0.168473 | 7 |
| P2 | -13.101963 | 0.000428 | 0.176863 | 0.000476 | 0.186000 | -5.733488 | 0.298765 | 47 |
| PH2 | -7.705725 | 0.000325 | 0.243170 | 0.000341 | 0.244000 | -0.521042 | 0.214293 | 75 |
| PH3 | -8.346554 | 0.000460 | 0.383995 | 0.000472 | 0.389000 | -3.140509 | 0.296216 | 95 |
| S2 | -20.381617 | 0.000577 | 0.163756 | 0.000648 | 0.164000 | -0.153240 | 0.406610 | 91 |
| SO | -26.203097 | 0.000227 | 0.201133 | 0.000304 | 0.200700 | 0.271627 | 0.190877 | 137 |
| SO2 | -42.310663 | 0.000660 | 0.415665 | 0.000732 | 0.414400 | 0.794017 | 0.459321 | 190 |
| Si2 | -7.634119 | 0.000349 | 0.116800 | 0.000398 | 0.121000 | -2.635619 | 0.249912 | 71 |
| Si2H6 | -11.375782 | 0.000540 | 0.858445 | 0.000573 | 0.849000 | 5.927013 | 0.359364 | 191 |
| SiH2_1A1 | -5.003925 | 0.000286 | 0.245260 | 0.000302 | 0.243000 | 1.418044 | 0.189294 | 47 |
| SiH2_3B1 | -4.972627 | 0.000261 | 0.213961 | 0.000278 | 0.210000 | 2.485693 | 0.174270 | 69 |
| SiH3 | -5.625108 | 0.000419 | 0.366440 | 0.000430 | 0.363000 | 2.158357 | 0.269574 | 122 |
| SiH4 | -6.279824 | 0.000455 | 0.521153 | 0.000465 | 0.515000 | 3.861238 | 0.291920 | 95 |
| SiO | -19.956758 | 0.000627 | 0.305065 | 0.000650 | 0.306700 | -1.025872 | 0.407693 | 95 |
|---------+------------+----------+----------+----------+-----------+-----------+----------+------|
| | | | | | MAD | 3.16 | 0.26 | |
2020-06-12 00:57:41 +02:00
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8= '(org-sbe "maderrformula" (data @5$8..@>>$8) )
***** MAD = 3.16 +/- 0.26
2020-07-13 02:23:59 +02:00
*** $\mu=1/4$
2020-06-12 00:57:41 +02:00
**** CIPSI
***** Table
#+NAME: qz-cipsi-0.25
2020-07-13 02:23:59 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+------------+-------|
| Be | -0.995133 | | | | 42 |
| C | -5.418574 | | | | 5 |
| Cl | -14.940577 | | | | 124 |
| F | -24.192413 | | | | 8 |
| H | -0.500154 | | | | 1 |
| Li | -0.199046 | | | | 1 |
| N | -9.788884 | | | | 5 |
| Na | -0.184711 | | | | 1 |
| O | -15.896924 | | | | 6 |
| P | -6.462873 | | | | 91 |
| S | -10.109115 | | | | 144 |
| Si | -3.760778 | | | | 65 |
|---------+------------+----------+----------+------------+-------|
| BeH | -1.585287 | 0.089999 | 0.079400 | 6.651146 | 19 |
| C2H2 | -12.490143 | 0.652687 | 0.642400 | 6.454958 | 569 |
| C2H4 | -13.739967 | 0.902201 | 0.899000 | 2.008897 | 2140 |
| C2H6 | -14.973563 | 1.135490 | 1.136900 | -0.885053 | 5884 |
| CH | -6.050076 | 0.131348 | 0.133900 | -1.601662 | 59 |
| CH2_1A1 | -6.699553 | 0.280670 | 0.288900 | -5.164125 | 120 |
| CH2_3B1 | -6.724838 | 0.305955 | 0.304100 | 1.164258 | 79 |
| CH3 | -7.408267 | 0.489230 | 0.490800 | -0.985183 | 328 |
| CH3Cl | -22.491578 | 0.631964 | 0.631000 | 0.605081 | 10875 |
| CH4 | -8.083269 | 0.664078 | 0.670300 | -3.904097 | 515 |
| CN | -15.503126 | 0.295668 | 0.288800 | 4.309557 | 721 |
| CO | -21.740138 | 0.424640 | 0.413700 | 6.864805 | 340 |
| CO2 | -37.865186 | 0.652764 | 0.621400 | 19.680965 | 1846 |
| CS | -15.805438 | 0.277750 | 0.274000 | 2.352969 | 1350 |
| Cl2 | -29.986173 | 0.105019 | 0.094000 | 6.914315 | 1326 |
| ClF | -39.248441 | 0.115450 | 0.100100 | 9.632539 | 829 |
| ClO | -30.960447 | 0.122946 | 0.104700 | 11.449436 | 1504 |
| F2 | -48.462443 | 0.077616 | 0.062200 | 9.673703 | 26 |
| H2CO | -22.923565 | 0.607758 | 0.596700 | 6.939081 | 1382 |
| H2O | -17.259107 | 0.361874 | 0.371900 | -6.291285 | 23 |
| H2O2 | -33.225897 | 0.431740 | 0.429400 | 1.468151 | 2870 |
| H2S | -11.395256 | 0.285833 | 0.292000 | -3.869862 | 345 |
| H3COH | -24.135671 | 0.819556 | 0.818700 | 0.537234 | 12607 |
| H3CSH | -18.282185 | 0.753880 | 0.757000 | -1.957882 | 38269 |
| HCN | -16.215047 | 0.507435 | 0.496900 | 6.610525 | 781 |
| HCO | -22.275088 | 0.459436 | 0.444700 | 9.246837 | 1986 |
| HCl | -15.608648 | 0.167917 | 0.171000 | -1.934630 | 290 |
| HF | -24.910577 | 0.218010 | 0.226100 | -5.076654 | 5 |
| HOCl | -31.610886 | 0.273230 | 0.264700 | 5.352862 | 8312 |
| Li2 | -0.427563 | 0.029470 | 0.038900 | -5.917275 | 25 |
| LiF | -24.614436 | 0.222976 | 0.222000 | 0.612559 | 23 |
| LiH | -0.785150 | 0.085949 | 0.092430 | -4.066948 | 1 |
| N2 | -19.950249 | 0.372482 | 0.364600 | 4.946099 | 200 |
| N2H4 | -22.272004 | 0.693620 | 0.699600 | -3.752678 | 13079 |
| NH | -10.421403 | 0.132365 | 0.133500 | -0.712094 | 16 |
| NH2 | -11.077264 | 0.288072 | 0.290400 | -1.460914 | 156 |
| NH3 | -11.756540 | 0.467194 | 0.475500 | -5.212386 | 398 |
| NO | -25.946883 | 0.261075 | 0.244500 | 10.400909 | 241 |
| Na2 | -0.390791 | 0.021369 | 0.026800 | -3.408245 | 55 |
| NaCl | -15.280424 | 0.155136 | 0.157400 | -1.420803 | 2934 |
| O2 | -32.009793 | 0.215944 | 0.192400 | 14.774394 | 137 |
| OH | -16.564845 | 0.167766 | 0.170200 | -1.527230 | 8 |
| P2 | -13.105693 | 0.179947 | 0.186000 | -3.798549 | 1599 |
| PH2 | -7.702278 | 0.239097 | 0.244000 | -3.076867 | 352 |
| PH3 | -8.338613 | 0.375277 | 0.389000 | -8.611482 | 1420 |
| S2 | -20.394469 | 0.176240 | 0.164000 | 7.680452 | 4925 |
| SO | -26.225825 | 0.219786 | 0.200700 | 11.976514 | 2605 |
| SO2 | -42.350198 | 0.447235 | 0.414400 | 20.603995 | 17114 |
| Si2 | -7.637127 | 0.115571 | 0.121000 | -3.407024 | 2494 |
| Si2H6 | -11.353425 | 0.830944 | 0.849000 | -11.330617 | 12867 |
| SiH2_1A1 | -4.996184 | 0.235097 | 0.243000 | -4.959125 | 354 |
| SiH2_3B1 | -4.969663 | 0.208577 | 0.210000 | -0.893204 | 597 |
| SiH3 | -5.615196 | 0.353955 | 0.363000 | -5.675996 | 1437 |
| SiH4 | -6.263611 | 0.502216 | 0.515000 | -8.022127 | 2251 |
| SiO | -19.970255 | 0.312553 | 0.306700 | 3.672653 | 2155 |
|---------+------------+----------+----------+------------+-------|
| | | | MAD | 5.48 | |
2020-06-12 00:57:41 +02:00
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
***** MAD = 5.48
2020-06-13 00:46:12 +02:00
**** QMC with Jastrow
2020-06-12 00:57:41 +02:00
***** Table
#+NAME: qz-dmc-0.25
2020-07-13 02:23:59 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+-----------+----------+-------|
| Be | -1.002938 | 0.000039 | 0.000000 | 0.000055 | | | | 42 |
| C | -5.417876 | 0.000075 | 0.000000 | 0.000106 | | | | 5 |
| Cl | -14.944556 | 0.000140 | 0.000000 | 0.000199 | | | | 124 |
| F | -24.189626 | 0.000167 | 0.000000 | 0.000237 | | | | 8 |
| H | -0.500003 | 0.000003 | 0.000000 | 0.000004 | | | | 1 |
| Li | -0.196353 | 0.000001 | 0.000000 | 0.000001 | | | | 1 |
| N | -9.789256 | 0.000069 | 0.000000 | 0.000098 | | | | 5 |
| Na | -0.182093 | 0.000011 | 0.000000 | 0.000016 | | | | 1 |
| O | -15.892887 | 0.000052 | 0.000000 | 0.000074 | | | | 6 |
| P | -6.464934 | 0.000111 | 0.000000 | 0.000157 | | | | 91 |
| S | -10.112105 | 0.000039 | 0.000000 | 0.000056 | | | | 144 |
| Si | -3.760396 | 0.000027 | 0.000000 | 0.000039 | | | | 65 |
|---------+------------+----------+----------+----------+-----------+-----------+----------+-------|
| BeH | -1.589059 | 0.000072 | 0.086118 | 0.000082 | 0.079400 | 4.215448 | 0.051571 | 19 |
| C2H2 | -12.494091 | 0.000117 | 0.658333 | 0.000190 | 0.642400 | 9.997862 | 0.119078 | 569 |
| C2H4 | -13.746601 | 0.000181 | 0.910837 | 0.000235 | 0.899000 | 7.427667 | 0.147410 | 2140 |
| C2H6 | -14.986311 | 0.000323 | 1.150541 | 0.000356 | 1.136900 | 8.559772 | 0.223334 | 5884 |
| CH | -6.051364 | 0.000138 | 0.133485 | 0.000157 | 0.133900 | -0.260635 | 0.098622 | 59 |
| CH2_1A1 | -6.707476 | 0.000171 | 0.289594 | 0.000187 | 0.288900 | 0.435632 | 0.117236 | 120 |
| CH2_3B1 | -6.727407 | 0.000155 | 0.309525 | 0.000172 | 0.304100 | 3.404335 | 0.108012 | 79 |
| CH3 | -7.414577 | 0.000228 | 0.496692 | 0.000240 | 0.490800 | 3.697052 | 0.150812 | 328 |
| CH3Cl | -22.499493 | 0.000431 | 0.637051 | 0.000459 | 0.631000 | 3.797375 | 0.288136 | 10875 |
| CH4 | -8.095278 | 0.000370 | 0.677390 | 0.000377 | 0.670300 | 4.449199 | 0.236721 | 515 |
| CN | -15.495774 | 0.000580 | 0.288642 | 0.000588 | 0.288800 | -0.099272 | 0.369232 | 721 |
| CO | -21.728158 | 0.000517 | 0.417395 | 0.000525 | 0.413700 | 2.318495 | 0.329371 | 340 |
| CO2 | -37.832935 | 0.000818 | 0.629285 | 0.000828 | 0.621400 | 4.947609 | 0.519360 | 1846 |
| CS | -15.804483 | 0.000424 | 0.274501 | 0.000433 | 0.274000 | 0.314488 | 0.271590 | 1350 |
| Cl2 | -29.984598 | 0.000373 | 0.095485 | 0.000467 | 0.094000 | 0.932063 | 0.292734 | 1326 |
| ClF | -39.231612 | 0.000339 | 0.097430 | 0.000403 | 0.100100 | -1.675158 | 0.253047 | 829 |
| ClO | -30.939375 | 0.000253 | 0.101932 | 0.000294 | 0.104700 | -1.736998 | 0.184625 | 1504 |
| F2 | -48.430097 | 0.000224 | 0.050846 | 0.000403 | 0.062200 | -7.125030 | 0.252866 | 26 |
| H2CO | -22.913163 | 0.000281 | 0.602393 | 0.000296 | 0.596700 | 3.572645 | 0.185497 | 1382 |
| H2O | -17.257894 | 0.000247 | 0.365002 | 0.000253 | 0.371900 | -4.328755 | 0.158499 | 23 |
| H2O2 | -33.202749 | 0.000358 | 0.416969 | 0.000373 | 0.429400 | -7.800661 | 0.233981 | 2870 |
| H2S | -11.402570 | 0.000078 | 0.290459 | 0.000088 | 0.292000 | -0.967113 | 0.055028 | 345 |
| H3COH | -24.133042 | 0.000486 | 0.822267 | 0.000495 | 0.818700 | 2.238148 | 0.310451 | 12607 |
| H3CSH | -18.290270 | 0.000611 | 0.760277 | 0.000617 | 0.757000 | 2.056450 | 0.387332 | 38269 |
| HCN | -16.210974 | 0.000560 | 0.503839 | 0.000569 | 0.496900 | 4.354451 | 0.356994 | 781 |
| HCO | -22.257793 | 0.000227 | 0.447026 | 0.000244 | 0.444700 | 1.459740 | 0.153371 | 1986 |
| HCl | -15.615072 | 0.000064 | 0.170513 | 0.000154 | 0.171000 | -0.305878 | 0.096843 | 290 |
| HF | -24.908978 | 0.000225 | 0.219349 | 0.000280 | 0.226100 | -4.236047 | 0.175771 | 5 |
| HOCl | -31.597675 | 0.000535 | 0.260229 | 0.000556 | 0.264700 | -2.805717 | 0.348806 | 8312 |
| Li2 | -0.430271 | 0.000068 | 0.037564 | 0.000068 | 0.038900 | -0.838362 | 0.042777 | 25 |
| LiF | -24.609492 | 0.000101 | 0.223513 | 0.000195 | 0.222000 | 0.949174 | 0.122562 | 23 |
| LiH | -0.788002 | 0.000039 | 0.091645 | 0.000039 | 0.092430 | -0.492316 | 0.024461 | 1 |
| N2 | -19.938355 | 0.000398 | 0.359843 | 0.000421 | 0.364600 | -2.985240 | 0.264476 | 200 |
| N2H4 | -22.265279 | 0.000350 | 0.686756 | 0.000377 | 0.699600 | -8.059900 | 0.236267 | 13079 |
| NH | -10.419028 | 0.000123 | 0.129769 | 0.000141 | 0.133500 | -2.341308 | 0.088359 | 16 |
| NH2 | -11.076950 | 0.000227 | 0.287688 | 0.000237 | 0.290400 | -1.701795 | 0.148942 | 156 |
| NH3 | -11.760248 | 0.000399 | 0.470983 | 0.000405 | 0.475500 | -2.834438 | 0.254124 | 398 |
| NO | -25.919163 | 0.000536 | 0.237020 | 0.000543 | 0.244500 | -4.693549 | 0.340530 | 241 |
| Na2 | -0.391199 | 0.000032 | 0.027012 | 0.000039 | 0.026800 | 0.133328 | 0.024282 | 55 |
| NaCl | -15.285533 | 0.000513 | 0.158884 | 0.000532 | 0.157400 | 0.930924 | 0.334005 | 2934 |
| O2 | -31.973871 | 0.000687 | 0.188097 | 0.000695 | 0.192400 | -2.700261 | 0.435901 | 137 |
| OH | -16.560042 | 0.000126 | 0.167152 | 0.000136 | 0.170200 | -1.912559 | 0.085442 | 8 |
| P2 | -13.109553 | 0.000568 | 0.179686 | 0.000610 | 0.186000 | -3.962250 | 0.382525 | 1599 |
| PH2 | -7.708833 | 0.000244 | 0.243894 | 0.000268 | 0.244000 | -0.066708 | 0.168278 | 352 |
| PH3 | -8.349334 | 0.000506 | 0.384392 | 0.000518 | 0.389000 | -2.891463 | 0.325190 | 1420 |
| S2 | -20.388781 | 0.000236 | 0.164571 | 0.000249 | 0.164000 | 0.358163 | 0.156037 | 4925 |
| SO | -26.206785 | 0.000297 | 0.201793 | 0.000304 | 0.200700 | 0.685633 | 0.191019 | 2605 |
| SO2 | -42.317283 | 0.000835 | 0.419404 | 0.000843 | 0.414400 | 3.139903 | 0.528705 | 17114 |
| Si2 | -7.638372 | 0.000473 | 0.117580 | 0.000476 | 0.121000 | -2.146359 | 0.298922 | 2494 |
| Si2H6 | -11.378770 | 0.000467 | 0.857960 | 0.000470 | 0.849000 | 5.622696 | 0.295226 | 12867 |
| SiH2_1A1 | -5.006050 | 0.000247 | 0.245648 | 0.000248 | 0.243000 | 1.661813 | 0.155917 | 354 |
| SiH2_3B1 | -4.974397 | 0.000267 | 0.213995 | 0.000268 | 0.210000 | 2.506722 | 0.168150 | 597 |
| SiH3 | -5.626385 | 0.000121 | 0.365980 | 0.000124 | 0.363000 | 1.870270 | 0.077904 | 1437 |
| SiH4 | -6.281099 | 0.000478 | 0.520692 | 0.000479 | 0.515000 | 3.571494 | 0.300315 | 2251 |
| SiO | -19.961401 | 0.000239 | 0.308118 | 0.000246 | 0.306700 | 0.889539 | 0.154490 | 2155 |
|---------+------------+----------+----------+----------+-----------+-----------+----------+-------|
| | | | | | | 2.90 | 0.25 | |
2020-06-12 00:57:41 +02:00
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8= '(org-sbe "maderrformula" (data @5$8..@>>$8) )
2020-06-15 11:49:40 +02:00
***** MAD = 2.90 +/- 0.25
2020-06-12 00:57:41 +02:00
2020-07-13 02:23:59 +02:00
*** $\mu=1/2$
2020-06-12 00:57:41 +02:00
**** CIPSI
***** Table
#+NAME: qz-cipsi-0.50
2020-07-13 02:23:59 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+------------+---------|
| Be | -0.999244 | | | | 53 |
| C | -5.426998 | | | | 292 |
| Cl | -14.947964 | | | | 3297 |
| F | -24.217393 | | | | 222 |
| H | -0.503289 | | | | 1 |
| Li | -0.196938 | | | | 1 |
| N | -9.803449 | | | | 161 |
| Na | -0.182546 | | | | 1 |
| O | -15.916012 | | | | 314 |
| P | -6.465937 | | | | 1155 |
| S | -10.113623 | | | | 2548 |
| Si | -3.760405 | | | | 1064 |
|---------+------------+----------+----------+------------+---------|
| BeH | -1.588237 | 0.085704 | 0.079400 | 3.955757 | 832 |
| C2H2 | -12.494691 | 0.634115 | 0.642400 | -5.198991 | 44849 |
| C2H4 | -13.748208 | 0.881053 | 0.899000 | -11.261902 | 176223 |
| C2H6 | -14.988175 | 1.114441 | 1.136900 | -14.093331 | 1730917 |
| CH | -6.056113 | 0.125825 | 0.133900 | -5.067187 | 1347 |
| CH2_1A1 | -6.706420 | 0.272842 | 0.288900 | -10.076400 | 6122 |
| CH2_3B1 | -6.733935 | 0.300358 | 0.304100 | -2.348100 | 7896 |
| CH3 | -7.417628 | 0.480761 | 0.490800 | -6.299356 | 22475 |
| CH3Cl | -22.501861 | 0.617031 | 0.631000 | -8.765633 | 1481325 |
| CH4 | -8.093577 | 0.653421 | 0.670300 | -10.591717 | 152351 |
| CN | -15.503961 | 0.273514 | 0.288800 | -9.592282 | 48132 |
| CO | -21.750950 | 0.407940 | 0.413700 | -3.614443 | 28515 |
| CO2 | -37.881120 | 0.622099 | 0.621400 | 0.438449 | 205259 |
| CS | -15.804719 | 0.264098 | 0.274000 | -6.213870 | 210314 |
| Cl2 | -29.991909 | 0.095982 | 0.094000 | 1.243454 | 744248 |
| ClF | -39.267335 | 0.101978 | 0.100100 | 1.178535 | 91236 |
| ClO | -30.969026 | 0.105051 | 0.104700 | 0.220009 | 218230 |
| F2 | -48.491509 | 0.056722 | 0.062200 | -3.437436 | 12994 |
| H2CO | -22.936125 | 0.586536 | 0.596700 | -6.378001 | 96920 |
| H2O | -17.275666 | 0.353076 | 0.371900 | -11.812535 | 6385 |
| H2O2 | -33.245714 | 0.407112 | 0.429400 | -13.985917 | 224948 |
| H2S | -11.399974 | 0.279772 | 0.292000 | -7.673428 | 24580 |
| H3COH | -24.155854 | 0.799686 | 0.818700 | -11.931540 | 767277 |
| H3CSH | -18.290088 | 0.736309 | 0.757000 | -12.983950 | 1471543 |
| HCN | -16.220032 | 0.486295 | 0.496900 | -6.654462 | 90087 |
| HCO | -22.285095 | 0.438795 | 0.444700 | -3.705432 | 264646 |
| HCl | -15.615378 | 0.164125 | 0.171000 | -4.314148 | 11828 |
| HF | -24.934444 | 0.213761 | 0.226100 | -7.742622 | 2438 |
| HOCl | -31.623491 | 0.256226 | 0.264700 | -5.317269 | 833425 |
| Li2 | -0.429619 | 0.035744 | 0.038900 | -1.980329 | 180 |
| LiF | -24.637272 | 0.222941 | 0.222000 | 0.590569 | 43868 |
| LiH | -0.786895 | 0.086668 | 0.092430 | -3.615549 | 395 |
| N2 | -19.957050 | 0.350153 | 0.364600 | -9.065931 | 13243 |
| N2H4 | -22.287467 | 0.667412 | 0.699600 | -20.198424 | 852894 |
| NH | -10.433384 | 0.126646 | 0.133500 | -4.300974 | 4446 |
| NH2 | -11.088118 | 0.278091 | 0.290400 | -7.724329 | 9026 |
| NH3 | -11.767631 | 0.454313 | 0.475500 | -13.294809 | 29383 |
| NO | -25.958343 | 0.238883 | 0.244500 | -3.524805 | 43867 |
| Na2 | -0.390409 | 0.025317 | 0.026800 | -0.930611 | 102 |
| NaCl | -15.286774 | 0.156265 | 0.157400 | -0.712297 | 48248 |
| O2 | -32.025095 | 0.193072 | 0.192400 | 0.421444 | 34289 |
| OH | -16.582297 | 0.162996 | 0.170200 | -4.520629 | 3298 |
| P2 | -13.103741 | 0.171867 | 0.186000 | -8.868503 | 829197 |
| PH2 | -7.705763 | 0.233247 | 0.244000 | -6.747395 | 24093 |
| PH3 | -8.343094 | 0.367289 | 0.389000 | -13.623870 | 104522 |
| S2 | -20.394250 | 0.167004 | 0.164000 | 1.884880 | 4183273 |
| SO | -26.233230 | 0.203595 | 0.200700 | 1.816878 | 295075 |
| SO2 | -42.361600 | 0.415953 | 0.414400 | 0.974710 | 5879386 |
| Si2 | -7.634801 | 0.113992 | 0.121000 | -4.397388 | 1158264 |
| Si2H6 | -11.366159 | 0.825613 | 0.849000 | -14.675632 | 1649388 |
| SiH2_1A1 | -4.998740 | 0.231756 | 0.243000 | -7.055508 | 9998 |
| SiH2_3B1 | -4.973700 | 0.206717 | 0.210000 | -2.060386 | 16106 |
| SiH3 | -5.622160 | 0.351887 | 0.363000 | -6.973443 | 78705 |
| SiH4 | -6.273254 | 0.499691 | 0.515000 | -9.606554 | 95042 |
| SiO | -19.977172 | 0.300756 | 0.306700 | -3.730222 | 127437 |
|---------+------------+----------+----------+------------+---------|
| | | | MAD | 6.35 | |
2020-06-12 00:57:41 +02:00
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
2020-06-08 01:23:18 +02:00
2020-06-12 00:57:41 +02:00
***** MAD = 6.35
**** QMC with Jastrow
***** Table
#+NAME: qz-dmc-0.50
2020-07-13 02:23:59 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+-----------+----------+---------|
| Be | -1.008936 | 0.000023 | 0.000000 | 0.000033 | | | | 53 |
| C | -5.423260 | 0.000076 | 0.000000 | 0.000107 | | | | 292 |
| Cl | -14.954148 | 0.000202 | 0.000000 | 0.000286 | | | | 3297 |
| F | -24.191477 | 0.000252 | 0.000000 | 0.000356 | | | | 222 |
| H | -0.500003 | 0.000003 | 0.000000 | 0.000004 | | | | 1 |
| Li | -0.196353 | 0.000001 | 0.000000 | 0.000001 | | | | 1 |
| N | -9.791893 | 0.000090 | 0.000000 | 0.000127 | | | | 161 |
| Na | -0.182093 | 0.000011 | 0.000000 | 0.000016 | | | | 1 |
| O | -15.894937 | 0.000166 | 0.000000 | 0.000235 | | | | 314 |
| P | -6.470693 | 0.000131 | 0.000000 | 0.000185 | | | | 1155 |
| S | -10.120612 | 0.000159 | 0.000000 | 0.000225 | | | | 2548 |
| Si | -3.764505 | 0.000087 | 0.000000 | 0.000123 | | | | 1064 |
|---------+------------+----------+----------+----------+-----------+-----------+----------+---------|
| BeH | -1.591076 | 0.000014 | 0.082138 | 0.000027 | 0.079400 | 1.717998 | 0.017147 | 832 |
| C2H2 | -12.498281 | 0.000132 | 0.651757 | 0.000201 | 0.642400 | 5.871354 | 0.126046 | 44849 |
| C2H4 | -13.750918 | 0.000161 | 0.904388 | 0.000221 | 0.899000 | 3.380793 | 0.138658 | 176223 |
| C2H6 | -14.988213 | 0.000510 | 1.141676 | 0.000532 | 1.136900 | 2.997250 | 0.333909 | 1730917 |
| CH | -6.057662 | 0.000209 | 0.134400 | 0.000222 | 0.133900 | 0.313648 | 0.139280 | 1347 |
| CH2_1A1 | -6.713371 | 0.000052 | 0.290105 | 0.000092 | 0.288900 | 0.756312 | 0.057541 | 6122 |
| CH2_3B1 | -6.729564 | 0.000048 | 0.306299 | 0.000090 | 0.304100 | 1.379802 | 0.056494 | 7896 |
| CH3 | -7.416224 | 0.000080 | 0.492956 | 0.000111 | 0.490800 | 1.352668 | 0.069349 | 22475 |
| CH3Cl | -22.507086 | 0.000639 | 0.629669 | 0.000675 | 0.631000 | -0.835019 | 0.423506 | 1481325 |
| CH4 | -8.094495 | 0.000511 | 0.671224 | 0.000517 | 0.670300 | 0.579631 | 0.324427 | 152351 |
| CN | -15.503381 | 0.001043 | 0.288228 | 0.001049 | 0.288800 | -0.358890 | 0.658412 | 48132 |
| CO | -21.735123 | 0.000184 | 0.416926 | 0.000259 | 0.413700 | 2.024133 | 0.162516 | 28515 |
| CO2 | -37.840680 | 0.000532 | 0.627546 | 0.000632 | 0.621400 | 3.856748 | 0.396313 | 205259 |
| CS | -15.817930 | 0.000160 | 0.274059 | 0.000238 | 0.274000 | 0.036753 | 0.149415 | 210314 |
| Cl2 | -30.003285 | 0.000697 | 0.094989 | 0.000806 | 0.094000 | 0.620667 | 0.505577 | 744248 |
| ClF | -39.242135 | 0.000505 | 0.096510 | 0.000599 | 0.100100 | -2.252912 | 0.376015 | 91236 |
| ClO | -30.951000 | 0.000517 | 0.101915 | 0.000580 | 0.104700 | -1.747928 | 0.363737 | 218230 |
| F2 | -48.435978 | 0.000535 | 0.053024 | 0.000735 | 0.062200 | -5.758056 | 0.461165 | 12994 |
| H2CO | -22.917290 | 0.000421 | 0.599087 | 0.000459 | 0.596700 | 1.497898 | 0.288045 | 96920 |
| H2O | -17.259667 | 0.000126 | 0.364724 | 0.000209 | 0.371900 | -4.502851 | 0.130863 | 6385 |
| H2O2 | -33.208496 | 0.001298 | 0.418616 | 0.001339 | 0.429400 | -6.767230 | 0.840434 | 224948 |
| H2S | -11.410768 | 0.000106 | 0.290151 | 0.000191 | 0.292000 | -1.160352 | 0.120076 | 24580 |
| H3COH | -24.140019 | 0.000912 | 0.821810 | 0.000930 | 0.818700 | 1.951836 | 0.583651 | 767277 |
| H3CSH | -18.294070 | 0.000783 | 0.750187 | 0.000803 | 0.757000 | -4.274967 | 0.503869 | 1471543 |
| HCN | -16.212033 | 0.001145 | 0.496877 | 0.001151 | 0.496900 | -0.014286 | 0.722279 | 90087 |
| HCO | -22.263218 | 0.000376 | 0.445018 | 0.000418 | 0.444700 | 0.199498 | 0.262080 | 264646 |
| HCl | -15.624439 | 0.000606 | 0.170288 | 0.000639 | 0.171000 | -0.446721 | 0.400937 | 11828 |
| HF | -24.913752 | 0.001045 | 0.222272 | 0.001075 | 0.226100 | -2.402033 | 0.674472 | 2438 |
| HOCl | -31.609230 | 0.000708 | 0.260142 | 0.000755 | 0.264700 | -2.860417 | 0.473654 | 833425 |
| Li2 | -0.431518 | 0.000011 | 0.038811 | 0.000011 | 0.038900 | -0.055827 | 0.006934 | 180 |
| LiF | -24.610026 | 0.000241 | 0.222196 | 0.000349 | 0.222000 | 0.122718 | 0.218790 | 43868 |
| LiH | -0.788462 | 0.000043 | 0.092105 | 0.000043 | 0.092430 | -0.203712 | 0.026844 | 395 |
| N2 | -19.944826 | 0.000176 | 0.361039 | 0.000251 | 0.364600 | -2.234271 | 0.157774 | 13243 |
| N2H4 | -22.269712 | 0.000946 | 0.685914 | 0.000963 | 0.699600 | -8.587967 | 0.604160 | 852894 |
| NH | -10.421923 | 0.000057 | 0.130027 | 0.000107 | 0.133500 | -2.179318 | 0.066882 | 4446 |
| NH2 | -11.078903 | 0.000085 | 0.287005 | 0.000124 | 0.290400 | -2.130600 | 0.077538 | 9026 |
| NH3 | -11.761894 | 0.000080 | 0.469992 | 0.000121 | 0.475500 | -3.456112 | 0.075924 | 29383 |
| NO | -25.926130 | 0.000479 | 0.239300 | 0.000515 | 0.244500 | -3.263265 | 0.323094 | 43867 |
| Na2 | -0.391144 | 0.000023 | 0.026958 | 0.000032 | 0.026800 | 0.099104 | 0.020049 | 102 |
| NaCl | -15.295092 | 0.000675 | 0.158851 | 0.000705 | 0.157400 | 0.910275 | 0.442149 | 48248 |
| O2 | -31.979063 | 0.000287 | 0.189188 | 0.000439 | 0.192400 | -2.015337 | 0.275350 | 34289 |
| OH | -16.562182 | 0.000069 | 0.167242 | 0.000180 | 0.170200 | -1.856087 | 0.112682 | 3298 |
| P2 | -13.123155 | 0.000242 | 0.181769 | 0.000356 | 0.186000 | -2.654890 | 0.223554 | 829197 |
| PH2 | -7.713700 | 0.000299 | 0.243002 | 0.000326 | 0.244000 | -0.626468 | 0.204874 | 24093 |
| PH3 | -8.354123 | 0.000150 | 0.383421 | 0.000199 | 0.389000 | -3.500612 | 0.125123 | 104522 |
| S2 | -20.405199 | 0.000543 | 0.163976 | 0.000630 | 0.164000 | -0.015168 | 0.395217 | 4183273 |
| SO | -26.217414 | 0.000482 | 0.201865 | 0.000534 | 0.200700 | 0.731279 | 0.334908 | 295075 |
| SO2 | -42.325839 | 0.000976 | 0.415353 | 0.001043 | 0.414400 | 0.597851 | 0.654674 | 5879386 |
| Si2 | -7.645684 | 0.000467 | 0.116674 | 0.000498 | 0.121000 | -2.714528 | 0.312416 | 1158264 |
| Si2H6 | -11.385204 | 0.000628 | 0.856177 | 0.000652 | 0.849000 | 4.503695 | 0.409268 | 1649388 |
| SiH2_1A1 | -5.010329 | 0.000061 | 0.245818 | 0.000106 | 0.243000 | 1.768226 | 0.066760 | 9998 |
| SiH2_3B1 | -4.978005 | 0.000055 | 0.213495 | 0.000103 | 0.210000 | 2.192943 | 0.064684 | 16106 |
| SiH3 | -5.629676 | 0.000090 | 0.365163 | 0.000126 | 0.363000 | 1.357086 | 0.078799 | 78705 |
| SiH4 | -6.284045 | 0.000114 | 0.519529 | 0.000144 | 0.515000 | 2.841690 | 0.090184 | 95042 |
| SiO | -19.967776 | 0.000424 | 0.308334 | 0.000463 | 0.306700 | 1.025334 | 0.290557 | 127437 |
|---------+------------+----------+----------+----------+-----------+-----------+----------+---------|
| | | | | | | 2.06 | 0.35 | |
2020-06-26 15:19:33 +02:00
#+TBLFM: @>$7='(org-sbe "madformula" (data @15$7..@>>$7) ) :: @>$8= '(org-sbe "maderrformula" (data @15$8..@>>$8) )
#+TBLFM: $9 = remote(cbs-shci, @@#$3)
#+TBLFM: $10=($4-$9)*627.51 :: $11= $5*627.51
#+TBLFM: @>$10='(org-sbe "madformula" (data @15$10..@>>$10) ) :: @>$11= '(org-sbe "maderrformula" (data @5$11..@>>$11) )
2020-06-12 00:57:41 +02:00
***** MAD = 2.06 +/- 0.35
2020-06-26 15:19:33 +02:00
** SHCI CBS extrpolation
#+NAME: cbs-shci
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+-------------+----------+----------+-----------|
| Be | -14.619299 | | | |
| C | -37.790303 | | | |
| Cl | -459.707756 | | | |
| F | -99.670712 | | | |
| H | -0.500022 | | | |
| Li | -7.432629 | | | |
| N | -54.531128 | | | |
| Na | -161.858676 | | | |
| O | -75.006648 | | | |
| P | -340.832654 | | | |
| S | -397.676922 | | | |
| Si | -288.940690 | | | |
|---------+-------------+----------+----------+-----------|
| BeH | -15.199473 | 0.080151 | 0.079400 | 0.471362 |
| C2H2 | -77.224092 | 0.643442 | 0.642400 | 0.654048 |
| C2H4 | -78.476138 | 0.895444 | 0.899000 | -2.231310 |
| C2H6 | -79.714918 | 1.134180 | 1.136900 | -1.706586 |
| CH | -38.424520 | 0.134195 | 0.133900 | 0.185192 |
| CH2_1A1 | -39.079299 | 0.288952 | 0.288900 | 0.032934 |
| CH2_3B1 | -39.093447 | 0.303101 | 0.304100 | -0.627186 |
| CH3 | -39.779989 | 0.489620 | 0.490800 | -0.740674 |
| CH3Cl | -499.629077 | 0.630952 | 0.631000 | -0.030040 |
| CH4 | -40.459118 | 0.668727 | 0.670300 | -0.987230 |
| CN | -92.608900 | 0.287470 | 0.288800 | -0.834705 |
| CO | -113.209552 | 0.412602 | 0.413700 | -0.689025 |
| CO2 | -188.423187 | 0.619589 | 0.621400 | -1.136414 |
| CS | -435.741409 | 0.274185 | 0.274000 | 0.115810 |
| Cl2 | -919.514643 | 0.099132 | 0.094000 | 3.220430 |
| ClF | -559.480731 | 0.102263 | 0.100100 | 1.357171 |
| ClO | -534.820789 | 0.106386 | 0.104700 | 1.057672 |
| F2 | -199.403683 | 0.062259 | 0.062200 | 0.036747 |
| H2CO | -114.392685 | 0.595690 | 0.596700 | -0.633632 |
| H2O | -76.378430 | 0.371738 | 0.371900 | -0.101706 |
| H2O2 | -151.442605 | 0.429266 | 0.429400 | -0.084188 |
| H2S | -398.970281 | 0.293315 | 0.292000 | 0.825212 |
| H3COH | -115.614657 | 0.817619 | 0.818700 | -0.678576 |
| H3CSH | -438.224153 | 0.756840 | 0.757000 | -0.100502 |
| HCN | -93.318972 | 0.497520 | 0.496900 | 0.388958 |
| HCO | -113.739917 | 0.442944 | 0.444700 | -1.101779 |
| HCl | -460.381002 | 0.173224 | 0.171000 | 1.395590 |
| HF | -100.396928 | 0.226193 | 0.226100 | 0.058557 |
| HOCl | -535.480767 | 0.266342 | 0.264700 | 1.030108 |
| Li2 | -14.904025 | 0.038766 | 0.038900 | -0.083782 |
| LiF | -107.324019 | 0.220678 | 0.222000 | -0.829775 |
| LiH | -8.024795 | 0.092144 | 0.092430 | -0.179530 |
| N2 | -109.425565 | 0.363309 | 0.364600 | -0.809879 |
| N2H4 | -111.761469 | 0.699125 | 0.699600 | -0.297956 |
| NH | -55.163729 | 0.132579 | 0.133500 | -0.577957 |
| NH2 | -55.822341 | 0.291169 | 0.290400 | 0.482490 |
| NH3 | -56.506435 | 0.475241 | 0.475500 | -0.162539 |
| NO | -129.780876 | 0.243101 | 0.244500 | -0.877923 |
| Na2 | -323.743905 | 0.026553 | 0.026800 | -0.155119 |
| NaCl | -621.727448 | 0.161016 | 0.157400 | 2.269060 |
| O2 | -150.205754 | 0.192459 | 0.192400 | 0.037001 |
| OH | -75.677816 | 0.171146 | 0.170200 | 0.593559 |
| P2 | -681.852605 | 0.187297 | 0.186000 | 0.814099 |
| PH2 | -342.081402 | 0.248704 | 0.244000 | 2.951632 |
| PH3 | -342.719845 | 0.387125 | 0.389000 | -1.176798 |
| S2 | -795.520862 | 0.167018 | 0.164000 | 1.893839 |
| SO | -472.885918 | 0.202348 | 0.200700 | 1.034238 |
| SO2 | -548.110538 | 0.420321 | 0.414400 | 3.715458 |
| Si2 | -578.000623 | 0.119243 | 0.121000 | -1.102673 |
| Si2H6 | -581.738255 | 0.856742 | 0.849000 | 4.858145 |
| SiH2_1A1 | -290.187000 | 0.246266 | 0.243000 | 2.049429 |
| SiH2_3B1 | -290.153964 | 0.213229 | 0.210000 | 2.026471 |
| SiH3 | -290.805608 | 0.364852 | 0.363000 | 1.161995 |
| SiH4 | -291.459934 | 0.519155 | 0.515000 | 2.607169 |
| SiO | -364.254311 | 0.306974 | 0.306700 | 0.171748 |
|---------+-------------+----------+----------+-----------|
| | | | MAD | 1.01 |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
2020-07-20 10:23:39 +02:00
** Grossman
*** Data from the paper ([[doi:10.1063/1.1487829]])
| BeH | 43.0 | 0.2 | 46.90 | 0.01 | 0.06852566 | 3.18724e-4 | 0.074740778 | 1.59362e-5 |
| C2H2 | 390.0 | 0.4 | 386.9 | 0.2 | 0.6215118 | 6.37448e-4 | 0.61657158 | 3.18724e-4 |
| C2H4 | 533.5 | 0.4 | 531.9 | 0.1 | 0.85019627 | 6.37448e-4 | 0.84764648 | 1.59362e-4 |
| C2H6 | 669.3 | 0.4 | 666.3 | 0. | 1.0666099 | 6.37448e-4 | 1.0618290 | 0. |
| CH | 79.5 | 0.2 | 79.90 | 0.02 | 0.12669279 | 3.18724e-4 | 0.12733024 | 3.18724e-5 |
| CH2(1A1) | 169.7 | 0.4 | 170.6 | 0.4 | 0.27043731 | 6.37448e-4 | 0.27187157 | 6.37448e-4 |
| CH2(3B1) | 181.9 | 0.4 | 179.6 | 0.4 | 0.28987948 | 6.37448e-4 | 0.28621415 | 6.37448e-4 |
| CH3 | 290.9 | 0.2 | 289.3 | 0.2 | 0.46358406 | 3.18724e-4 | 0.46103427 | 3.18724e-4 |
| CH3Cl | 371.6 | 0.8 | 371.0 | 0. | 0.59218919 | 1.274896e-3 | 0.59123302 | 0. |
| CH4 | 395.0 | 0.2 | 392.5 | 0.1 | 0.6294799 | 3.18724e-4 | 0.62549585 | 1.59362e-4 |
| CN | 170.5 | 0.4 | 178 | 2.0 | 0.27171221 | 6.37448e-4 | 0.28366436 | 3.18724e-3 |
| CO | 253.2 | 0.3 | 256.2 | 0.2 | 0.40350458 | 4.78086e-4 | 0.40828544 | 3.18724e-4 |
| CO2 | 379.5 | 0.4 | 381.93 | 0.01 | 0.60477879 | 6.37448e-4 | 0.60865129 | 1.59362e-5 |
| CS | 165.4 | 0.5 | 169 | 6.0 | 0.26358475 | 7.9681e-4 | 0.26932178 | 9.56172e-3 |
| Cl2 | 54.3 | 0.2 | 57.18 | 0.01 | 0.086533566 | 3.18724e-4 | 0.091123192 | 1.59362e-5 |
| ClF | 53.7 | 0.6 | 59.1 | 0.1 | 0.085577394 | 9.56172e-4 | 0.094182942 | 1.59362e-4 |
| ClO | 55.4 | 0.4 | 63.42 | 0.02 | 0.088286548 | 6.37448e-4 | 0.10106738 | 3.18724e-5 |
| F2 | 32.0 | 0.8 | 36.9 | 0.1 | 0.05099584 | 1.274896e-3 | 0.058804578 | 1.59362e-4 |
| H2CO | 357.5 | 0.5 | 357.2 | 0.1 | 0.56971915 | 7.9681e-4 | 0.56924106 | 1.59362e-4 |
| H2O | 219.4 | 0.2 | 219.35 | 0.01 | 0.34964023 | 3.18724e-4 | 0.34956055 | 1.59362e-5 |
| H2O2 | 246.6 | 0.3 | 252.3 | 0. | 0.39298669 | 4.78086e-4 | 0.40207033 | 0. |
| H2S | 172.1 | 0.4 | 173.1 | 0.2 | 0.27426200 | 6.37448e-4 | 0.27585562 | 3.18724e-4 |
| H3COH | 483.8 | 0.5 | 480.8 | 0. | 0.77099336 | 7.9681e-4 | 0.76621250 | 0. |
| H3CSH | 446.0 | 0.4 | 445.1 | 0. | 0.71075452 | 6.37448e-4 | 0.70932026 | 0. |
| HCN | 302.0 | 0.8 | 301 | 2.0 | 0.48127324 | 1.274896e-3 | 0.47967962 | 3.18724e-3 |
| HCO | 269.8 | 0.4 | 270 | 2.0 | 0.42995868 | 6.37448e-4 | 0.4302774 | 3.18724e-3 |
| HCl | 103.4 | 0.4 | 102.2 | 0.5 | 0.16478031 | 6.37448e-4 | 0.16286796 | 7.9681e-4 |
| HF | 135.9 | 0.2 | 135.2 | 0.2 | 0.21657296 | 3.18724e-4 | 0.21545742 | 3.18724e-4 |
| HOCl | 152.8 | 0.4 | 156.3 | 0.5 | 0.24350514 | 6.37448e-4 | 0.24908281 | 7.9681e-4 |
| Li2 | 23.5 | 0.2 | 23.9 | 0.7 | 0.03745007 | 3.18724e-4 | 0.038087518 | 1.115534e-3 |
| LiF | 145.1 | 0.4 | 138 | 2.0 | 0.23123426 | 6.37448e-4 | 0.21991956 | 3.18724e-3 |
| LiH | 55.3 | 0.2 | 56.00 | 0.01 | 0.088127186 | 3.18724e-4 | 0.08924272 | 1.59362e-5 |
| N2 | 221.0 | 0.8 | 225.1 | 0.4 | 0.35219002 | 1.274896e-3 | 0.35872386 | 6.37448e-4 |
| N2H4 | 406.8 | 0.9 | 405.4 | 0. | 0.64828462 | 1.434258e-3 | 0.64605355 | 0. |
| NH | 78.2 | 0.4 | 79.0 | 0.4 | 0.12462108 | 6.37448e-4 | 0.12589598 | 6.37448e-4 |
| NH2 | 169.2 | 0.4 | 170.0 | 0.3 | 0.26964050 | 6.37448e-4 | 0.2709154 | 4.78086e-4 |
| NH3 | 276.5 | 0.2 | 276.7 | 0.1 | 0.44063593 | 3.18724e-4 | 0.44095465 | 1.59362e-4 |
| NO | 142.9 | 0.4 | 150.06 | 0.04 | 0.22772830 | 6.37448e-4 | 0.23913862 | 6.37448e-5 |
| Na2 | 17.3 | 0.2 | 16.8 | 0.3 | 0.027569626 | 3.18724e-4 | 0.026772816 | 4.78086e-4 |
| NaCl | 98.8 | 0.3 | 97.3 | 0.5 | 0.15744966 | 4.78086e-4 | 0.15505923 | 7.9681e-4 |
| O2 | 111.7 | 0.5 | 117.96 | 0.02 | 0.17800735 | 7.9681e-4 | 0.18798342 | 3.18724e-5 |
| OH | 101.2 | 0.3 | 101.4 | 0.3 | 0.16127434 | 4.78086e-4 | 0.16159307 | 4.78086e-4 |
| P2 | 107.9 | 0.2 | 116.1 | 0.5 | 0.17195160 | 3.18724e-4 | 0.18501928 | 7.9681e-4 |
| PH2 | 143.7 | 0.2 | 144.7 | 0.6 | 0.22900319 | 3.18724e-4 | 0.23059681 | 9.56172e-4 |
| PH3 | 224.8 | 0.2 | 228.6 | 0.4 | 0.35824578 | 3.18724e-4 | 0.36430153 | 6.37448e-4 |
| S2 | 98.3 | 0.3 | 100.66 | 0.07 | 0.15665285 | 4.78086e-4 | 0.16041379 | 1.115534e-4 |
| SO | 117.6 | 0.6 | 123.4 | 0.3 | 0.18740971 | 9.56172e-4 | 0.19665271 | 4.78086e-4 |
| SO2 | 240.0 | 0.8 | 254.0 | 0.2 | 0.3824688 | 1.274896e-3 | 0.40477948 | 3.18724e-4 |
| Si2 | 73.3 | 0.2 | 74.0 | 0. | 0.11681235 | 3.18724e-4 | 0.11792788 | 0. |
| Si2H6 | 505.8 | 0.4 | 500.1 | 0. | 0.80605300 | 6.37448e-4 | 0.79696936 | 0. |
| SiH2(1A1) | 145.5 | 0.2 | 144.4 | 0.2 | 0.23187171 | 3.18724e-4 | 0.23011873 | 3.18724e-4 |
| SiH2(3B1) | 125.8 | 0.2 | 123.4 | 0.2 | 0.20047740 | 3.18724e-4 | 0.19665271 | 3.18724e-4 |
| SiH3 | 215.1 | 0.2 | 214 | 1.0 | 0.34278766 | 3.18724e-4 | 0.34103468 | 1.59362e-3 |
| SiH4 | 305.8 | 0.2 | 302.6 | 0.5 | 0.48732900 | 3.18724e-4 | 0.48222941 | 7.9681e-4 |
| SiO | 186.7 | 0.2 | 190 | 2.0 | 0.29752885 | 3.18724e-4 | 0.3027878 | 3.18724e-3 |
#+TBLFM: $6=$2*0.00159362 :: $7= $3*0.00159362 :: $8=$4*0.00159362 :: $9= $5*0.00159362
*** Data
#+NAME: grossman-data
| | ae_cal | Error ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+-------------+--------------+----------+--------------------|
| BeH | 0.06852566 | 3.18724e-4 | 0.079400 | -6.8236719 |
| C2H2 | 0.6215118 | 6.37448e-4 | 0.642400 | -13.107391 |
| C2H4 | 0.85019627 | 6.37448e-4 | 0.899000 | -30.624446 |
| C2H6 | 1.0666099 | 6.37448e-4 | 1.136900 | -44.107190 |
| CH | 0.12669279 | 3.18724e-4 | 0.133900 | -4.5225399 |
| CH2_1A1 | 0.27043731 | 6.37448e-4 | 0.288900 | -11.585378 |
| CH2_3B1 | 0.28987948 | 6.37448e-4 | 0.304100 | -8.9234071 |
| CH3 | 0.46358406 | 3.18724e-4 | 0.490800 | -17.078061 |
| CH3Cl | 0.59218919 | 1.274896e-3 | 0.631000 | -24.353867 |
| CH4 | 0.6294799 | 3.18724e-4 | 0.670300 | -25.614701 |
| CN | 0.27171221 | 6.37448e-4 | 0.288800 | -10.722625 |
| CO | 0.40350458 | 4.78086e-4 | 0.413700 | -6.3976481 |
| CO2 | 0.60477879 | 6.37448e-4 | 0.621400 | -10.429845 |
| CS | 0.26358475 | 7.9681e-4 | 0.274000 | -6.5355919 |
| Cl2 | 0.086533566 | 3.18724e-4 | 0.094000 | -4.6852035 |
| ClF | 0.085577394 | 9.56172e-4 | 0.100100 | -9.1129667 |
| ClO | 0.088286548 | 6.37448e-4 | 0.104700 | -10.299477 |
| F2 | 0.05099584 | 1.274896e-3 | 0.062200 | -7.0306347 |
| H2CO | 0.56971915 | 7.9681e-4 | 0.596700 | -16.930542 |
| H2O | 0.34964023 | 3.18724e-4 | 0.371900 | -13.968054 |
| H2O2 | 0.39298669 | 4.78086e-4 | 0.429400 | -22.849431 |
| H2S | 0.27426200 | 6.37448e-4 | 0.292000 | -11.130633 |
| H3COH | 0.77099336 | 7.9681e-4 | 0.818700 | -29.936020 |
| H3CSH | 0.71075452 | 6.37448e-4 | 0.757000 | -29.019139 |
| HCN | 0.48127324 | 1.274896e-3 | 0.496900 | -9.8058257 |
| HCO | 0.42995868 | 6.37448e-4 | 0.444700 | -9.2502102 |
| HCl | 0.16478031 | 6.37448e-4 | 0.171000 | -3.9028689 |
| HF | 0.21657296 | 3.18724e-4 | 0.226100 | -5.9782382 |
| HOCl | 0.24350514 | 6.37448e-4 | 0.264700 | -13.299821 |
| Li2 | 0.03745007 | 3.18724e-4 | 0.038900 | -0.90983421 |
| LiF | 0.23123426 | 6.37448e-4 | 0.222000 | 5.7945181 |
| LiH | 0.088127186 | 3.18724e-4 | 0.092430 | -2.7000251 |
| N2 | 0.35219002 | 1.274896e-3 | 0.364600 | -7.7872893 |
| N2H4 | 0.64828462 | 1.434258e-3 | 0.699600 | -32.200512 |
| NH | 0.12462108 | 6.37448e-4 | 0.133500 | -5.5715415 |
| NH2 | 0.26964050 | 6.37448e-4 | 0.290400 | -13.026631 |
| NH3 | 0.44063593 | 3.18724e-4 | 0.475500 | -21.877279 |
| NO | 0.22772830 | 6.37448e-4 | 0.244500 | -10.524278 |
| Na2 | 0.027569626 | 3.18724e-4 | 0.026800 | 0.48294198 |
| NaCl | 0.15744966 | 4.78086e-4 | 0.157400 | 0.031161758 |
| O2 | 0.17800735 | 7.9681e-4 | 0.192400 | -9.0314190 |
| OH | 0.16127434 | 4.78086e-4 | 0.170200 | -5.6008710 |
| P2 | 0.17195160 | 3.18724e-4 | 0.186000 | -8.8154014 |
| PH2 | 0.22900319 | 3.18724e-4 | 0.244000 | -9.4105307 |
| PH3 | 0.35824578 | 3.18724e-4 | 0.389000 | -19.298340 |
| S2 | 0.15665285 | 4.78086e-4 | 0.164000 | -4.6103525 |
| SO | 0.18740971 | 9.56172e-4 | 0.200700 | -8.3396857 |
| SO2 | 0.3824688 | 1.274896e-3 | 0.414400 | -20.036897 |
| Si2 | 0.11681235 | 3.18724e-4 | 0.121000 | -2.6277594 |
| Si2H6 | 0.80605300 | 6.37448e-4 | 0.849000 | -26.949335 |
| SiH2_1A1 | 0.23187171 | 3.18724e-4 | 0.243000 | -6.9830261 |
| SiH2_3B1 | 0.20047740 | 3.18724e-4 | 0.210000 | -5.9754521 |
| SiH3 | 0.34278766 | 3.18724e-4 | 0.363000 | -12.683287 |
| SiH4 | 0.48732900 | 3.18724e-4 | 0.515000 | -17.363612 |
| SiO | 0.29752885 | 3.18724e-4 | 0.306700 | -5.7549165 |
|---------+-------------+--------------+----------+--------------------|
| | | | MAD | 12.499646457509431 |
#+TBLFM: $5=($2-$4)/0.00159362
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
*** Grossman's reference values
#+NAME: grossman-ref
| | ae_cal | error ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+-------------+-------------+----------+-------------------|
| BeH | 0.074740778 | 1.59362e-5 | 0.079400 | -2.9236719 |
| C2H2 | 0.61657158 | 3.18724e-4 | 0.642400 | -16.207389 |
| C2H4 | 0.84764648 | 1.59362e-4 | 0.899000 | -32.224445 |
| C2H6 | 1.0618290 | 0. | 1.136900 | -47.107215 |
| CH | 0.12733024 | 3.18724e-5 | 0.133900 | -4.1225386 |
| CH2_1A1 | 0.27187157 | 6.37448e-4 | 0.288900 | -10.685377 |
| CH2_3B1 | 0.28621415 | 6.37448e-4 | 0.304100 | -11.223410 |
| CH3 | 0.46103427 | 3.18724e-4 | 0.490800 | -18.678060 |
| CH3Cl | 0.59123302 | 0. | 0.631000 | -24.953866 |
| CH4 | 0.62549585 | 1.59362e-4 | 0.670300 | -28.114701 |
| CN | 0.28366436 | 3.18724e-3 | 0.288800 | -3.2226252 |
| CO | 0.40828544 | 3.18724e-4 | 0.413700 | -3.3976481 |
| CO2 | 0.60865129 | 1.59362e-5 | 0.621400 | -7.9998431 |
| CS | 0.26932178 | 9.56172e-3 | 0.274000 | -2.9355932 |
| Cl2 | 0.091123192 | 1.59362e-5 | 0.094000 | -1.8052032 |
| ClF | 0.094182942 | 1.59362e-4 | 0.100100 | -3.7129667 |
| ClO | 0.10106738 | 3.18724e-5 | 0.104700 | -2.2794769 |
| F2 | 0.058804578 | 1.59362e-4 | 0.062200 | -2.1306347 |
| H2CO | 0.56924106 | 1.59362e-4 | 0.596700 | -17.230544 |
| H2O | 0.34956055 | 1.59362e-5 | 0.371900 | -14.018053 |
| H2O2 | 0.40207033 | 0. | 0.429400 | -17.149427 |
| H2S | 0.27585562 | 3.18724e-4 | 0.292000 | -10.130633 |
| H3COH | 0.76621250 | 0. | 0.818700 | -32.936020 |
| H3CSH | 0.70932026 | 0. | 0.757000 | -29.919140 |
| HCN | 0.47967962 | 3.18724e-3 | 0.496900 | -10.805826 |
| HCO | 0.4302774 | 3.18724e-3 | 0.444700 | -9.0502127 |
| HCl | 0.16286796 | 7.9681e-4 | 0.171000 | -5.1028727 |
| HF | 0.21545742 | 3.18724e-4 | 0.226100 | -6.6782420 |
| HOCl | 0.24908281 | 7.9681e-4 | 0.264700 | -9.7998205 |
| Li2 | 0.038087518 | 1.115534e-3 | 0.038900 | -0.50983421 |
| LiF | 0.21991956 | 3.18724e-3 | 0.222000 | -1.3054806 |
| LiH | 0.08924272 | 1.59362e-5 | 0.092430 | -2.0000251 |
| N2 | 0.35872386 | 6.37448e-4 | 0.364600 | -3.6872906 |
| N2H4 | 0.64605355 | 0. | 0.699600 | -33.600513 |
| NH | 0.12589598 | 6.37448e-4 | 0.133500 | -4.7715390 |
| NH2 | 0.2709154 | 4.78086e-4 | 0.290400 | -12.226629 |
| NH3 | 0.44095465 | 1.59362e-4 | 0.475500 | -21.677282 |
| NO | 0.23913862 | 6.37448e-5 | 0.244500 | -3.3642776 |
| Na2 | 0.026772816 | 4.78086e-4 | 0.026800 | -0.017058019 |
| NaCl | 0.15505923 | 7.9681e-4 | 0.157400 | -1.4688382 |
| O2 | 0.18798342 | 3.18724e-5 | 0.192400 | -2.7714135 |
| OH | 0.16159307 | 4.78086e-4 | 0.170200 | -5.4008672 |
| P2 | 0.18501928 | 7.9681e-4 | 0.186000 | -0.61540392 |
| PH2 | 0.23059681 | 9.56172e-4 | 0.244000 | -8.4105307 |
| PH3 | 0.36430153 | 6.37448e-4 | 0.389000 | -15.498343 |
| S2 | 0.16041379 | 1.115534e-4 | 0.164000 | -2.2503545 |
| SO | 0.19665271 | 4.78086e-4 | 0.200700 | -2.5396832 |
| SO2 | 0.40477948 | 3.18724e-4 | 0.414400 | -6.0368971 |
| Si2 | 0.11792788 | 0. | 0.121000 | -1.9277620 |
| Si2H6 | 0.79696936 | 0. | 0.849000 | -32.649339 |
| SiH2_1A1 | 0.23011873 | 3.18724e-4 | 0.243000 | -8.0830248 |
| SiH2_3B1 | 0.19665271 | 3.18724e-4 | 0.210000 | -8.3754534 |
| SiH3 | 0.34103468 | 1.59362e-3 | 0.363000 | -13.783286 |
| SiH4 | 0.48222941 | 7.9681e-4 | 0.515000 | -20.563616 |
| SiO | 0.3027878 | 3.18724e-3 | 0.306700 | -2.4549140 |
|---------+-------------+-------------+----------+-------------------|
| | | | MAD | 11.00762358960377 |
#+TBLFM: $5=($2-$4)/0.00159362
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
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** Data export
#+begin_src python :results output :session :exports code
for basis in ['dz', 'tz', 'qz']:
for method in ['ccsdt','pbe','pbe0','blyp','b3lyp']:
name = basis+'-'+method
print(":var "+name.replace('-','_').replace('.','')+ "="+name)
for method in ['cipsi', 'dmc']:
for mu in ['0.00', '0.25', '0.50']:
name = basis+'-'+method+ '-'+mu
print(":var "+name.replace('-','_').replace('.','')+ "="+name)
if basis == 'dz':
for method in ['cipsi', 'dmc']:
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for mu in ['1.00', '2.00', '5.00', 'inf']:
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name = basis+'-'+method+ '-'+mu
print(":var "+name.replace('-','_').replace('.','')+ "="+name)
elif basis == 'tz':
for method in ['cipsi', 'dmc']:
for mu in ['1.00']:
name = basis+'-'+method+ '-'+mu
print(":var "+name.replace('-','_').replace('.','')+ "="+name)
#+end_src
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#+RESULTS:
#+begin_example
:var dz_ccsdt=dz-ccsdt
:var dz_pbe=dz-pbe
:var dz_pbe0=dz-pbe0
:var dz_blyp=dz-blyp
:var dz_b3lyp=dz-b3lyp
:var dz_cipsi_000=dz-cipsi-0.00
:var dz_cipsi_025=dz-cipsi-0.25
:var dz_cipsi_050=dz-cipsi-0.50
:var dz_dmc_000=dz-dmc-0.00
:var dz_dmc_025=dz-dmc-0.25
:var dz_dmc_050=dz-dmc-0.50
:var dz_cipsi_100=dz-cipsi-1.00
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:var dz_cipsi_200=dz-cipsi-2.00
:var dz_cipsi_500=dz-cipsi-5.00
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:var dz_cipsi_inf=dz-cipsi-inf
:var dz_dmc_100=dz-dmc-1.00
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:var dz_dmc_200=dz-dmc-2.00
:var dz_dmc_500=dz-dmc-5.00
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:var dz_dmc_inf=dz-dmc-inf
:var tz_ccsdt=tz-ccsdt
:var tz_pbe=tz-pbe
:var tz_pbe0=tz-pbe0
:var tz_blyp=tz-blyp
:var tz_b3lyp=tz-b3lyp
:var tz_cipsi_000=tz-cipsi-0.00
:var tz_cipsi_025=tz-cipsi-0.25
:var tz_cipsi_050=tz-cipsi-0.50
:var tz_dmc_000=tz-dmc-0.00
:var tz_dmc_025=tz-dmc-0.25
:var tz_dmc_050=tz-dmc-0.50
:var tz_cipsi_100=tz-cipsi-1.00
:var tz_dmc_100=tz-dmc-1.00
:var qz_ccsdt=qz-ccsdt
:var qz_pbe=qz-pbe
:var qz_pbe0=qz-pbe0
:var qz_blyp=qz-blyp
:var qz_b3lyp=qz-b3lyp
:var qz_cipsi_000=qz-cipsi-0.00
:var qz_cipsi_025=qz-cipsi-0.25
:var qz_cipsi_050=qz-cipsi-0.50
:var qz_dmc_000=qz-dmc-0.00
:var qz_dmc_025=qz-dmc-0.25
:var qz_dmc_050=qz-dmc-0.50
#+end_example
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#+begin_src python :results output :session :exports both :file rsdft.csv :var dz_ccsdt=dz-ccsdt :var dz_pbe=dz-pbe :var dz_pbe0=dz-pbe0 :var dz_blyp=dz-blyp :var dz_b3lyp=dz-b3lyp :var dz_cipsi_000=dz-cipsi-0.00 :var dz_cipsi_025=dz-cipsi-0.25 :var dz_cipsi_050=dz-cipsi-0.50 :var dz_dmc_000=dz-dmc-0.00 :var dz_dmc_025=dz-dmc-0.25 :var dz_dmc_050=dz-dmc-0.50 :var dz_cipsi_100=dz-cipsi-1.00 :var dz_cipsi_200=dz-cipsi-2.00 :var dz_cipsi_500=dz-cipsi-5.00 :var dz_cipsi_inf=dz-cipsi-inf :var dz_dmc_100=dz-dmc-1.00 :var dz_dmc_200=dz-dmc-2.00 :var dz_dmc_500=dz-dmc-5.00 :var dz_dmc_inf=dz-dmc-inf :var dz_dmc_opt=dz-dmc-opt :var tz_ccsdt=tz-ccsdt :var tz_pbe=tz-pbe :var tz_pbe0=tz-pbe0 :var tz_blyp=tz-blyp :var tz_b3lyp=tz-b3lyp :var tz_cipsi_000=tz-cipsi-0.00 :var tz_cipsi_025=tz-cipsi-0.25 :var tz_cipsi_050=tz-cipsi-0.50 :var tz_dmc_000=tz-dmc-0.00 :var tz_dmc_025=tz-dmc-0.25 :var tz_dmc_050=tz-dmc-0.50 :var tz_cipsi_100=tz-cipsi-1.00 :var tz_dmc_100=tz-dmc-1.00 :var qz_ccsdt=qz-ccsdt :var qz_pbe=qz-pbe :var qz_pbe0=qz-pbe0 :var qz_blyp=qz-blyp :var qz_b3lyp=qz-b3lyp :var qz_cipsi_000=qz-cipsi-0.00 :var qz_cipsi_025=qz-cipsi-0.25 :var qz_cipsi_050=qz-cipsi-0.50 :var qz_dmc_000=qz-dmc-0.00 :var qz_dmc_025=qz-dmc-0.25 :var qz_dmc_050=qz-dmc-0.50 :var cbs_shci=cbs-shci
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print("Basis,Method,Mu,Molecule,TotalEnergy,TotalEnergyErr,AtomizationEnergy,AtomizationEnergyErr,Ndet")
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def print_data(x,basis,method,mu):
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ndet = ""
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if mu is None:
mu = ""
if len(x[0]) == 5:
for line in x[2:]:
if line[0] != "":
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if mu is not "":
ndet = line[-1]
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line = [ line[0], line[1], "", line[2], ""]
line = ",".join([str(x) for x in line[:5]])
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print (f"{basis},{method},{mu},{line},{ndet}")
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else:
for line in x[2:]:
if line[0] != "":
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if mu is not "":
ndet = line[-1]
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line = ",".join([str(x) for x in line[:5]])
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print (f"{basis},{method},{mu},{line},{ndet}")
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data = [ (dz_ccsdt,"cc-pVDZ","CCSD(T)",None),
(dz_pbe,"cc-pVDZ","PBE",None),
(dz_pbe0,"cc-pVDZ","PBE0",None),
(dz_blyp,"cc-pVDZ","BLYP",None),
(dz_b3lyp,"cc-pVDZ","B3LYP",None),
(dz_cipsi_000,"cc-pVDZ","CIPSI","0.00"),
(dz_cipsi_025,"cc-pVDZ","CIPSI","0.25"),
(dz_cipsi_050,"cc-pVDZ","CIPSI","0.50"),
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(dz_cipsi_100,"cc-pVDZ","CIPSI","1.00"),
(dz_cipsi_200,"cc-pVDZ","CIPSI","2.00"),
(dz_cipsi_500,"cc-pVDZ","CIPSI","5.00"),
(dz_cipsi_inf,"cc-pVDZ","CIPSI","inf"),
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(dz_dmc_000,"cc-pVDZ","DMC","0.00"),
(dz_dmc_025,"cc-pVDZ","DMC","0.25"),
(dz_dmc_050,"cc-pVDZ","DMC","0.50"),
(dz_dmc_100,"cc-pVDZ","DMC","1.00"),
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(dz_dmc_200,"cc-pVDZ","DMC","2.00"),
(dz_dmc_500,"cc-pVDZ","DMC","5.00"),
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(dz_dmc_inf,"cc-pVDZ","DMC","inf"),
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(dz_dmc_opt,"cc-pVDZ","DMC","opt"),
2020-06-12 00:57:41 +02:00
(tz_ccsdt,"cc-pVTZ","CCSD(T)",None),
(tz_pbe,"cc-pVTZ","PBE",None),
(tz_pbe0,"cc-pVTZ","PBE0",None),
(tz_blyp,"cc-pVTZ","BLYP",None),
(tz_b3lyp,"cc-pVTZ","B3LYP",None),
(tz_cipsi_000,"cc-pVTZ","CIPSI","0.00"),
(tz_cipsi_025,"cc-pVTZ","CIPSI","0.25"),
(tz_cipsi_050,"cc-pVTZ","CIPSI","0.50"),
(tz_dmc_000,"cc-pVTZ","DMC","0.00"),
(tz_dmc_025,"cc-pVTZ","DMC","0.25"),
(tz_dmc_050,"cc-pVTZ","DMC","0.50"),
(tz_cipsi_100,"cc-pVTZ","CIPSI","1.00"),
(tz_dmc_100,"cc-pVTZ","DMC","1.00"),
(qz_ccsdt,"cc-pVQZ","CCSD(T)",None),
(qz_pbe,"cc-pVQZ","PBE",None),
(qz_pbe0,"cc-pVQZ","PBE0",None),
(qz_blyp,"cc-pVQZ","BLYP",None),
(qz_b3lyp,"cc-pVQZ","B3LYP",None),
(qz_cipsi_000,"cc-pVQZ","CIPSI","0.00"),
(qz_cipsi_025,"cc-pVQZ","CIPSI","0.25"),
(qz_cipsi_050,"cc-pVQZ","CIPSI","0.50"),
(qz_dmc_000,"cc-pVQZ","DMC","0.00"),
(qz_dmc_025,"cc-pVQZ","DMC","0.25"),
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(qz_dmc_050,"cc-pVQZ","DMC","0.50"),
(cbs_shci,"CBS","SHCI",None)
2020-06-12 00:57:41 +02:00
]
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# Extract reference data from a random data table
ref = [ [ x[0], " ", " ", x[5] ] for x in qz_dmc_000 if x[5] != ""]
print_data(ref, "", "Reference", "")
for name, basis, method, mu in data:
print_data(name, basis, method, mu)
#+end_src
#+RESULTS:
[[file:rsdft.csv ]]
* Trash :ARCHIVE:
** C_{2}
Data taken from doi:10.1021/ct300504f
Reference atomization energy : 146.9(5) kcal/mol = 0.2341(8) au
*** XYZ file
Same Geometry as in doi:10.1021/ct300504f
#+begin_example
2
C2
C 0. 0. -0.62125
C 0. 0. 0.62125
#+end_example
Nuclear repulsion energy : 6.814354426334003
*** Pseudopotential
#+begin_example
C GEN 2 1
3
4.00000000 1 8.35973821
33.43895285 3 4.48361888
-19.17537323 2 3.93831258
1
22.55164191 2 5.02991637
#+end_example
*** cc-pVDZ-BFD
#+begin_example
CARBON
S 9
1 0.051344 0.013991
2 0.102619 0.169852
3 0.205100 0.397529
4 0.409924 0.380369
5 0.819297 0.180113
6 1.637494 -0.033512
7 3.272791 -0.121499
8 6.541187 0.015176
9 13.073594 -0.000705
S 1
1 0.127852 1.000000
P 9
1 0.029281 0.001787
2 0.058547 0.050426
3 0.117063 0.191634
4 0.234064 0.302667
5 0.468003 0.289868
6 0.935757 0.210979
7 1.871016 0.112024
8 3.741035 0.054425
9 7.480076 0.021931
P 1
1 0.149161 1.000000
D 1
1 0.561160 1.000000
#+end_example
28 AOs, 26 MOs
**** HF energy:
| C2 | -10.67893455005543 |
| C | -5.328989707682060 |
**** i-FCIQMC dissociation energy: 129.95(8) kcal/mol = 0.2071(1) au
**** CIPSI with natural orbitals
#+NAME:c2-dz-bfd
| | C_{2} | | C | | |
| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
|-------+---------+-------------------+------+-------------------+--------------|
| 1.e-6 | NA | NA | 22 | -5.41505706988073 | -10.830114 |
| 0.20 | NA | NA | 9 | -5.41545184840256 | -10.830904 |
| 0.30 | NA | NA | 21 | -5.42042892115798 | -10.840858 |
| 0.50 | NA | NA | 135 | -5.42445651484712 | -10.848913 |
| 0.75 | 52960 | -11.0308445085580 | 163 | -5.42281416310061 | 0.18521618 |
| 1.00 | 104403 | -11.0323357336759 | 330 | -5.42008673295876 | 0.19216227 |
| 1.75 | 408078 | -11.0314245120875 | 509 | -5.41456475332999 | 0.20229501 |
| 2.50 | 822205 | -11.0291998069478 | 513 | -5.41233203015442 | 0.20453575 |
| 3.80 | 703001 | -11.0267092471890 | 511 | -5.41095120348554 | 0.20480684 |
| 5.70 | 715415 | -11.0251197032813 | 498 | -5.41028104327860 | 0.20455762 |
| 8.50 | 1421782 | -11.0243736638120 | 498 | -5.40994218754541 | 0.20448929 |
| $\infty$ | 722672 | -11.0229208360228 | 498 | -5.40958049910186 | 0.20375984 |
| ExFCI | NA | -11.02347855 | | -5.40960365 | 0.20427125 |
#+TBLFM: $6=(2.*$5-$3)
#+BEGIN_SRC gnuplot :var data=c2-dz-bfd :output file :file c2-dz-bfd.png
reset
set grid
set xrange [0.0:6]
set xtics 0.5
set xlabel "1/$\mu$"
set ylabel "E(sr-PBE)-E(FCI)"
plot data u (1./$1):($3+11.02347855) w p notitle , data u (1./ $1):($3+11.02347855) sm cs title "C_{2}", \
data u (1./$1):(2.*$5+2.*5.40960365) w p notitle , data u (1./ $1):(2.*$5+2.*5.40960365) sm cs title "C"
#+END_SRC
#+RESULTS:
[[file:c2-dz-bfd.png ]]
**** QMC
#+NAME:c2-dz-bfd-qmc
| | C_2 | | | C | | | | |
| $\mu$ | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | E_atomization | |
|-------+---------+----------------+--------------+------+---------------+--------------+-----------------+---------------------------|
| 1.e-6 | NA | NA | NA | 22 | -5.4167052434 | 0.0000222156 | -10.833410 - NA | sqrt(9.8706577e-10 + NA^2) |
| 0.20 | NA | NA | NA | 9 | -5.4165906853 | 0.0000221124 | -10.833181 - NA | sqrt(9.7791647e-10 + NA^2) |
| 0.30 | NA | NA | NA | 21 | -5.4188382207 | 0.0000229444 | -10.837676 - NA | sqrt(1.0528910e-9 + NA^2) |
| 0.50 | NA | NA | NA | 135 | -5.4223620093 | 0.0000352887 | -10.844724 - NA | sqrt(2.4905847e-9 + NA^2) |
| 0.75 | 52960 | -11.0824209839 | 0.0002919653 | 163 | -5.4269017472 | 0.0000303835 | 0.22861749 | 2.9511023e-4 |
| 1.00 | 104403 | -11.0883588662 | 0.0003090548 | 330 | -5.4297546085 | 0.0000282413 | 0.22884965 | 3.1162479e-4 |
| 1.75 | 408078 | -11.0922216603 | 0.0003714282 | 509 | -5.4319232617 | 0.0000273252 | 0.22837514 | 3.7343305e-4 |
| 2.50 | 822205 | -11.0917742794 | 0.0007445867 | 513 | -5.4320468517 | 0.0000326056 | 0.22768058 | 7.4601314e-4 |
| 3.80 | 703001 | -11.0917756277 | 0.0005178753 | 511 | -5.4319428879 | 0.0000258094 | 0.22788985 | 5.1915997e-4 |
| 5.70 | 715415 | -11.0911492931 | 0.0005317107 | 498 | -5.4318199101 | 0.0000282036 | 0.22750947 | 5.3320461e-4 |
| 8.50 | 1421782 | -11.0904822882 | 0.0009636942 | 498 | -5.4318044503 | 0.0000339472 | 0.22687339 | 9.6488929e-4 |
| inf | 722672 | -11.0906232109 | 0.0004176631 | 498 | -5.4317735738 | 0.0000258448 | 0.22707606 | 4.1925931e-4 |
#+TBLFM: $8=(2.*$6-$3) :: $9=sqrt(2.*$7*$7+ $4*$4)
#+BEGIN_SRC gnuplot :var data=c2-dz-bfd-qmc :output file :file c2-dz-bfd-qmc.png
reset
set grid
set xrange [0.0:2]
set xtics 0.5
set xlabel "1/$\mu$"
set ylabel "E(srCIPSI/DMC)-E(FCI/DMC)"
plot data u (1./$1):($3+11.09066753):4 w error notitle , data u (1./ $1):($3+11.09066753) sm cs title "C_{2}", \
data u (1./$1):($9+2.*$6+2.*5.4317735738):(sqrt($10**2+4.*$7**2)) w error notitle , data u (1./ $1):($9+2.*$6+2.*5.4317735738) sm cs title "C"
#+END_SRC
#+RESULTS:
[[file:c2-dz-bfd-qmc.png ]]
2020-06-12 00:57:41 +02:00
2020-07-13 02:23:59 +02:00
**** Analyzis of coefficients
2020-06-26 15:19:33 +02:00
2020-07-13 02:23:59 +02:00
#+BEGIN_SRC R :results output file graphics :file "./coefs-c2.png" :exports results :width 1000 :height 600
coefs <- list()
mus = c("0.75", "1.00", "1.75", "2.50", "3.80", "5.70", "8.50")
for (mu in mus) {
filename = paste0("/dev/shm/tmp/Anouar/C2/dz_bfd/c2_dz_bfd_ ", mu,"/determinants/psi_coef.gz")
coefs[[mu ]] <- sort(abs(read.table(filename,skip=2)$V1), decreasing=TRUE)[1:100000]
}
coefs_df <- as.data.frame(do.call(cbind, coefs))
plot(coefs_df[,"1.00"],log="xy",type= "n",xlab="Determinant",ylab= "|C_i|")
i <- 1
colors = topo.colors(length(mus))
for (mu in mus) {
lines(coefs_df[,mu],type="l",col=colors[i],title=mu)
i <- i+1
}
#+END_SRC
#+RESULTS:
*** cc-pVTZ-BFD
#+begin_example
CARBON
S 9
1 0.051344 0.013991
2 0.102619 0.169852
3 0.205100 0.397529
4 0.409924 0.380369
5 0.819297 0.180113
6 1.637494 -0.033512
7 3.272791 -0.121499
8 6.541187 0.015176
9 13.073594 -0.000705
S 1
1 0.921552 1.000000
S 1
1 0.132800 1.000000
P 9
1 0.029281 0.001787
2 0.058547 0.050426
3 0.117063 0.191634
4 0.234064 0.302667
5 0.468003 0.289868
6 0.935757 0.210979
7 1.871016 0.112024
8 3.741035 0.054425
9 7.480076 0.021931
P 1
1 0.126772 1.000000
P 1
1 0.376742 1.000000
D 1
1 0.329486 1.000000
D 1
1 1.141611 1.000000
F 1
1 0.773485 1.000000
#+end_example
68 AOs, 58 MOs
**** HF energy:
| C2 | |
| C | |
**** i-FCIQMC dissociation energy: 139.69(8) kcal/mol = 0.2226(1) au
**** CIPSI with natural orbitals
#+NAME: c2-tz-bfd
| | C_{2} | | C | | |
| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
|-------+--------+ --------------+------+ -------------------+-----------------+
| 1.e-6 | NA | NA | 17 | -5.41553696548016 | -10.831074 - NA |
| 0.20 | NA | NA | 17 | -5.41613005236001 | -10.832260 - NA |
| 0.30 | NA | NA | 38 | -5.42137104699040 | -10.842742 - NA |
| 0.50 | NA | NA | 138 | -5.42636764143841 | -10.852735 - NA |
| 0.75 | NA | NA | 270 | -5.42679122653394 | -10.853582 - NA |
| 1.00 | NA | NA | 528 | -5.42639163352912 | -10.852783 - NA |
| 1.75 | NA | NA | 1077 | -5.42634487557905 | -10.852690 - NA |
| 2.50 | NA | NA | 1034 | -5.42684001117528 | -10.853680 - NA |
| 3.80 | NA | NA | 2172 | -5.42757813990369 | -10.855156 - NA |
| 5.70 | NA | NA | 2160 | -5.42782845289081 | -10.855657 - NA |
| 8.50 | NA | NA | 2166 | -5.42790762317720 | -10.855815 - NA |
| $\infty$ | 722672 | NA | 2156 | -5.42791084828515 | -10.855822 - NA |
| ExFCI | NA | -11.02343265 | | -5.42800915 | 0.16741435 |
#+TBLFM: $6=(2.*$5-$3)
#+BEGIN_SRC gnuplot :var data=c2-tz-bfd :output file :file c2-tz-bfd.png
reset
set grid
set xrange [0.0:6]
set xtics 0.5
set xlabel "1/$\mu$"
set ylabel "E(sr-PBE)-E(FCI)"
plot data u (1./$1):($3+11.02347855) w p notitle , data u (1./ $1):($3+11.02347855) sm cs title "C_{2}", \
data u (1./$1):(2.*$5+2.*5.42800915) w p notitle , data u (1./ $1):(2.*$5+2.*5.42800915) sm cs title "C"
#+END_SRC
2020-06-12 00:57:41 +02:00
2020-07-13 02:23:59 +02:00
#+RESULTS:
[[file:c2-tz-bfd.png ]]
2020-06-12 00:57:41 +02:00
2020-07-13 02:23:59 +02:00
# #+RESULTS:
# [[file:c2-tz-bfd.png]]
2020-06-12 00:57:41 +02:00
2020-07-13 02:23:59 +02:00
*** cc-pVQZ-BFD
#+begin_example
CARBON
S 9
1 0.051344 0.013991
2 0.102619 0.169852
3 0.205100 0.397529
4 0.409924 0.380369
5 0.819297 0.180113
6 1.637494 -0.033512
7 3.272791 -0.121499
8 6.541187 0.015176
9 13.073594 -0.000705
S 1
1 0.109576 1.000000
S 1
1 0.846879 1.000000
S 1
1 0.269659 1.000000
P 9
1 0.029281 0.001787
2 0.058547 0.050426
3 0.117063 0.191634
4 0.234064 0.302667
5 0.468003 0.289868
6 0.935757 0.210979
7 1.871016 0.112024
8 3.741035 0.054425
9 7.480076 0.021931
P 1
1 0.105389 1.000000
P 1
1 0.313254 1.000000
P 1
1 0.804681 1.000000
D 1
1 0.240171 1.000000
D 1
1 0.684884 1.000000
D 1
1 2.013760 1.000000
F 1
1 0.457302 1.000000
F 1
1 1.324930 1.000000
G 1
1 1.034180 1.000000
#+end_example
138 AOs, _ MOs
HF energy:
**** HF energy:
| C2 | |
| C | |
**** CCSD(T) dissociation energy: ??? au
**** CIPSI with natural orbitals
#+NAME:c2-qz-bfd
| | C_{2} | | C | | |
| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
|-------+--------+--------------+------+-------------+--------------|
| 1.e-6 | | | | | 0. |
| 0.20 | | | | | 0. |
| 0.30 | | | | | 0. |
| 0.50 | | | | | 0. |
| 0.75 | | | | | 0. |
| 1.00 | | | | | 0. |
| 1.75 | | | | | 0. |
| 2.50 | | | | | 0. |
| 3.80 | | | | | 0. |
| 5.70 | | | | | 0. |
| 8.50 | | | | | 0. |
| $\infty$ | 722672 | | | | 0. |
| ExFCI | NA | -11.02343265 | | -5.40960365 | 0.20422535 |
#+TBLFM: $8=(2.*$5+ $7-$3)
# #+BEGIN_SRC gnuplot :var data=c2-qz-bfd :output file :file c2-qz-bfd.png
# reset
# set log x
# set grid
# set xrange [0.01:100]
# set xtics 0.1
# plot data u 1:6 w lp notitle
# #+END_SRC
*** G2, $\mu=1/2$
*** FCI avec extrapolation
*** FCI avec mu=0.5, mu=1.0
2020-06-12 00:57:41 +02:00
** ccECP
*** cc-pVDZ, ccECP
Variance is much higher than BFD
**** ExFCI : 16.75
**** $\mu=1/2$
***** CIPSI 8.70
***** TODO QMC
**** Variances
| | ccECP | | | BFD | |
| BeH | 0.2569732117 | 0.0014377574 | BeH | 0.1782559715 | 0.0003249500 |
| Be | 0.1666086516 | 0.0016317663 | Be | 0.0350081316 | 0.0000455189 |
| C2H2 | 5.6374376780 | 0.0647961759 | C2H2 | 1.7700199505 | 0.0047449764 |
| C2H4 | 5.8712017976 | 0.4533427056 | C2H4 | 2.0967280411 | 0.2441935689 |
| C2H6 | 5.7771151479 | 0.0935366539 | C2H6 | 2.2770386967 | 0.0067776742 |
| CH2 | 2.9382994304 | 0.0768249378 | CH2 | 0.8563828486 | 0.0080716776 |
| CH2 | 2.7514920039 | 0.0249987287 | CH2 | 0.7864617103 | 0.0014011183 |
| CH3Cl | 7.6238640700 | 0.3160538174 | CH3Cl | 2.3222359454 | 0.0117067068 |
| CH3 | 2.9613790384 | 0.0308869077 | CH3 | 1.0499600172 | 0.0025989978 |
| CH4 | 2.8991746692 | 0.0167518311 | CH4 | 1.2534410879 | 0.0040565147 |
| CH | 2.8801149642 | 0.0285026971 | CH | 0.6323615876 | 0.0011958937 |
| Cl2 | 9.2049628430 | 0.4329592940 | Cl2 | 2.4689803260 | 0.0087148877 |
| ClF | 18.6535852385 | 1.0841356806 | ClF | 5.4733766010 | 0.0358697116 |
| ClO | 15.9917320532 | 0.4743905805 | ClO | 3.7455954039 | 0.0084052310 |
| Cl | 4.5107972815 | 0.0365469076 | Cl | 1.1109637114 | 0.0037441806 |
| CN | 6.3111506488 | 0.0286421038 | CN | 2.0384157705 | 0.0044778941 |
| CO2 | 21.4168484794 | 0.1470078810 | CO2 | 6.3465782442 | 0.0750875586 |
| CO | 12.6347545348 | 0.0840792838 | CO | 3.3332179742 | 0.0071374092 |
| CS | 5.6933223878 | 0.2229620761 | CS | 1.4313845164 | 0.0056034526 |
| C | 2.7555326925 | 0.0096528040 | C | 0.3948178125 | 0.0009312017 |
| F2 | 27.8666039896 | 0.5862432312 | F2 | 8.2505965114 | 0.0192749216 |
| F | 13.6157344746 | 0.0453868884 | F | 3.9077021624 | 0.0047515334 |
| H2CO | 13.4807720034 | 0.2507098917 | H2CO | 3.6466520145 | 0.0280906454 |
| H2O2 | 19.2386065517 | 0.1290106584 | H2O2 | 5.4717402756 | 0.0738831956 |
| H2O | 9.7734909194 | 0.0353955787 | H2O | 2.9039147949 | 0.0054009093 |
| H2S | 3.0445731672 | 0.0485033539 | H2S | 1.0177425450 | 0.0024233065 |
| H3COH | 12.0681704483 | 0.1983655994 | H3COH | 3.9032777719 | 0.0194556334 |
| H3CSH | 5.4593196842 | 0.0710795428 | H3CSH | 2.0602091587 | 0.0140420808 |
| HCl | 4.7318773631 | 0.0884534156 | HCl | 1.3336930551 | 0.0026891159 |
| HCN | 6.5324400169 | 0.0584962800 | HCN | 2.3210157020 | 0.0098303503 |
| HCO | 12.4795992761 | 0.1184051534 | HCO | 3.4014956049 | 0.0098780909 |
| HF | 13.6336168635 | 0.0273235443 | HF | 4.4447993272 | 0.0079686832 |
| HOCl | 21.0465588508 | 1.6546056962 | HOCl | 3.9399144603 | 0.0145241639 |
| H | 0.0096926772 | 0.0000006172 | H | 0.0018478787 | 0.0000001347 |
| Li2 | 0.0413567058 | 0.0004204714 | Li2 | 0.0071372698 | 0.0000155161 |
| LiF | 13.5336669006 | 0.0255991041 | LiF | 4.3113153968 | 0.0266129308 |
| LiH | 0.1161042913 | 0.0001613931 | LiH | 0.0992891351 | 0.0001972801 |
| Li | 0.0094982044 | 0.0002155035 | Li | 0.0009435223 | 0.0000002927 |
| N2H4 | 7.5852332651 | 0.0529960389 | N2H4 | 3.5022325222 | 0.0135003142 |
| N2 | 7.5250942865 | 0.0395462903 | N2 | 2.9100688888 | 0.0095335221 |
| Na2 | 0.0546317711 | 0.0022970924 | Na2 | 0.0125078559 | 0.0000213580 |
| NaCl | 4.6523587646 | 0.0884632260 | NaCl | 1.2823081139 | 0.0067196923 |
| Na | 0.0137537466 | 0.0004807667 | Na | 0.0042856342 | 0.0000018034 |
| NH2 | 3.7938684003 | 0.0181874273 | NH2 | 1.5805687564 | 0.0038447556 |
| NH3 | 3.9666907409 | 0.1133016792 | NH3 | 1.8904140849 | 0.0047380156 |
| NH | 3.6142835108 | 0.0092950350 | NH | 1.2365229242 | 0.0017477589 |
| NO | 13.3463483957 | 0.0873193711 | NO | 3.9621992615 | 0.0281738278 |
| N | 3.4081117947 | 0.0069017398 | N | 0.8636289136 | 0.0015720660 |
| O2 | 19.7494364671 | 0.2403839116 | O2 | 4.9675142034 | 0.0081768805 |
| OH | 10.8642310887 | 0.2947102938 | OH | 2.4980837089 | 0.0040729932 |
| O | 9.7445502091 | 0.0681657324 | O | 2.0387493516 | 0.0022133379 |
| P2 | 2.7500026209 | 0.0317908360 | P2 | 0.9105016278 | 0.0034931496 |
| PH2 | 1.6320295763 | 0.0336595974 | PH2 | 0.6360891339 | 0.0014421041 |
| PH3 | 1.7382224922 | 0.0173219746 | PH3 | 0.7982280987 | 0.0025316860 |
| P | 1.4254420430 | 0.0252257517 | P | 0.2809197810 | 0.0004154773 |
| S2 | 5.3947874748 | 0.4850793588 | S2 | 1.5555925956 | 0.0057718894 |
| Si2H6 | 1.9141868951 | 0.0560793208 | Si2H6 | 1.1947745026 | 0.0131643402 |
| Si2 | 1.3003837558 | 0.0157615579 | Si2 | 0.3948540444 | 0.0017225707 |
| SiH2 | 1.0894188632 | 0.0250724171 | SiH2 | 0.4307049579 | 0.0009341502 |
| SiH2 | 0.8451447980 | 0.0164776674 | SiH2 | 0.3912535725 | 0.0018549300 |
| SiH3 | 0.9604247168 | 0.0070545989 | SiH3 | 0.5506581315 | 0.0015780068 |
| SiH4 | 1.0840222005 | 0.0063374925 | SiH4 | 0.6997212986 | 0.0035000895 |
| SiO | 11.0743823117 | 0.1902978044 | SiO | 2.8755054694 | 0.0091620047 |
| Si | 0.6795415200 | 0.0080608356 | Si | 0.1380465805 | 0.0005116223 |
| SO2 | 23.6753193588 | 0.5031588795 | SO2 | 6.3783129086 | 0.0508940638 |
| SO | 12.6434406516 | 0.1640792739 | SO | 3.4402987319 | 0.0211805254 |
| S | 2.9673605035 | 0.0773723120 | S | 0.6227251018 | 0.0014455600 |
*** cc-pVTZ, ccECP
**** ExFCI : 4.73
**** $\mu=1/2$
***** TODO CIPSI : RUNNING
***** TODO QMC
** TODO More calculations [0/10]
- [ ] ECMD des differents calculs RS-CIPSI
- [ ] DMC TZ FCI (tres cher...)
- [ ] DMC TZ Hartree-Fock
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* Work
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** R
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*** Initialize packages
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#+begin_src R :results output :session *R* :exports both
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to_kcal <- 627.502164882
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library(ggplot2)
library(latex2exp)
library(extrafont)
loadfonts()
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#+end_src
#+RESULTS:
#+begin_example
Registering fonts with R
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#+end_example
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*** Read csv
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#+begin_src R :results output :session *R* :exports both
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mad = function(x) { mean(abs(x)) }
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raw_data <- read.csv("rsdft.csv")
ref <- subset(raw_data, Method == "Reference")[c("Molecule","AtomizationEnergy")]
tmp <- subset(raw_data, (Method == "DMC" & Basis = = "cc-pVTZ" & AtomizationEnergy != 0.))[c("Molecule","AtomizationEnergy")]
get_ref = function(name) {
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l <- subset(ref,(Molecule == name))$"AtomizationEnergy"
ifelse( length(l) == 0, 0.,l[1])
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}
raw_data$ref <- sapply(raw_data$"Molecule", get_ref)
raw_data$ae.diff <- (raw_data$"AtomizationEnergy" - raw_data$ref) * to_kcal
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summary(raw_data)
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#+end_src
#+RESULTS:
#+begin_example
Basis Method Mu Molecule
: 55 DMC :1005 :1127 BeH : 46
CBS : 67 CIPSI : 938 0.00 : 402 C2H2 : 46
cc-pVDZ:1340 B3LYP : 201 0.25 : 402 C2H4 : 46
cc-pVQZ: 737 BLYP : 201 0.50 : 402 C2H6 : 46
cc-pVTZ: 871 CCSD(T): 201 1.00 : 268 CH : 46
PBE : 201 2.00 : 134 CH2_1A1: 46
(Other): 323 (Other): 335 (Other):2794
TotalEnergy TotalEnergyErr AtomizationEnergy AtomizationEnergyErr
Min. :-919.5146 Min. :0.0000 Min. :0.0000 Min. :-75.1781
1st Qu.: -22.9064 1st Qu.:0.0003 1st Qu.:0.1543 1st Qu.: -4.9786
Median : -14.9620 Median :0.0015 Median :0.2740 Median : 0.0002
Mean : -20.5532 Mean :0.1480 Mean :0.3306 Mean : -3.5419
3rd Qu.: -6.7178 3rd Qu.:0.2385 3rd Qu.:0.4679 3rd Qu.: 0.0007
Max. : -0.0226 Max. :1.1423 Max. :1.1520 Max. :198.3121
NA's :55 NA's :1295 NA's :408 NA's :1343
Ndet ref ae.diff
Min. : 0 Min. :0.00000 Min. :-70.699
1st Qu.: 31 1st Qu.:0.09243 1st Qu.: -5.196
Median : 899 Median :0.24300 Median : 0.000
Mean : 1229087 Mean :0.29096 Mean : -3.109
3rd Qu.: 78705 3rd Qu.:0.42940 3rd Qu.: 0.000
Max. :19555662 Max. :1.13690 Max. : 12.632
NA's :1139 NA's :408
#+end_example
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*** Figure energy H2O
#+begin_src R :var data=tab1 :results output :session *R* :exports both
str(data)
data$X
data$X..mu.
#+end_src
#+RESULTS:
#+begin_example
'data.frame': 11 obs. of 8 variables:
$ X..mu. : num 0 0.2 0.5 0.75 1 1.75 2.5 3.8 5.7 8.5 ...
$ X : num 0 0.167 0.333 0.429 0.5 ...
$ N_.det. : int 11 23 1442 3213 6743 54540 51691 103059 102599 101803 ...
$ E.DMC. : num -17.3 -17.3 -17.3 -17.3 -17.3 ...
$ Error : num 6.17e-05 6.74e-05 1.48e-04 1.76e-04 1.88e-04 ...
$ N_.det..1: int 23 23 1699 13362 25673 207475 858123 1621513 1629655 1643301 ...
$ E.DMC..1 : num -17.3 -17.3 -17.3 -17.3 -17.3 ...
$ Error.1 : num 6.75e-05 8.06e-05 1.59e-04 2.83e-04 2.16e-04 ...
[1] 0.0000000 0.1666667 0.3333333 0.4285714 0.5000000 0.6363636 0.7142857
[8] 0.7916667 0.8507463 0.8947368 1.0000000
[1] 0.00 0.20 0.50 0.75 1.00 1.75 2.50 3.80 5.70 8.50 Inf
#+end_example
#+begin_src R :var data=tab1 :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
vdz = data["X"]
vdz$"E" = data$"E.DMC."
vdz$"E.lo" = data$"E.DMC." - data$"Error"
vdz$"E.hi" = data$"E.DMC." + data$"Error"
vdz$Basis = "VDZ-BFD"
vdz.spline_int <- as.data.frame(spline(vdz$X, vdz$E))
vtz = data["X"]
vtz$"E" = data$"E.DMC..1"
vtz$"E.lo" = data$"E.DMC..1" - data$"Error.1"
vtz$"E.hi" = data$"E.DMC..1" + data$"Error.1"
vtz$Basis = "VTZ-BFD"
vtz.spline_int <- as.data.frame(spline(vtz$X, vtz$E))
d = rbind(vdz,vtz)
str(vdz)
breaks <- data$"X"
labels <- data$"X..mu"
labels[9] <- ""
labels[11] <- TeX("$\\infty$")
#vdz.spline_int <- as.data.frame(spline(d$X, d$E))
p <- ggplot(d, aes(x=X, y=E, ymin=E.lo, ymax=E.hi, fill=Basis ))
p <- p + geom_smooth(span=.5, se=FALSE, color= 'darkgrey')
p <- p + geom_ribbon(alpha=0.5)
p <- p + geom_point()
#p <- p + geom_line(data = vdz.spline_int, aes(x = x, y = y))
p <- p + scale_x_continuous(name=TeX("$\\mu$ (bohr$^{-1}$)"), breaks=breaks, labels=labels)
p <- p + scale_y_continuous(name = TeX("Energy (a.u.)"), breaks=seq(-17.266,-17.252,0.002))
p <- p + theme(text = element_text(size = 20, family="Times"), legend.position = c(.15, .15))
p
#+end_src
#+RESULTS:
[[file:/tmp/babel-RBQjE9/figurelVzAZK.png ]]
#+begin_src R :results output :session *R* :exports both
pdf("../Manuscript/h2o-dmc.pdf", family="Times", width=8, height=5)
p
dev.off()
#+end_src
#+RESULTS:
:
: null device
: 1
*** Figure energy F2
#+begin_src R :var data=tab1 :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
data <- subset(raw_data, (Method == "DMC" & Basis = = "cc-pVDZ" & Molecule = = "F2" & Mu != "opt"))
vdz = data["Mu"]
vdz$"Mu" <- as.numeric(levels(factor(data$"Mu")))
vdz$"X" = vdz$"Mu"/(vdz$"Mu"+1.)
vdz$"E" = data$"TotalEnergy"
vdz$"E.lo" = data$"TotalEnergy" - data$"TotalEnergyErr"
vdz$"E.hi" = data$"TotalEnergy" + data$"TotalEnergyErr"
vdz$"Basis" = "VDZ-BFD"
vdz$"X"[7] <- 1.
vdz$"Mu"[7] <- TeX("$\\infty$")
vdz.spline_int <- as.data.frame(spline(vdz$"X", vdz$"E", n=101))
breaks <- vdz$"X"
labels <- vdz$"Mu"
labels[7] <- TeX("$\\infty$")
d <- vdz
p <- ggplot(d, aes(x=X, y=E, ymin=E.lo, ymax=E.hi, fill= "red"))
p <- p + geom_smooth(span=.75, se=FALSE, color= 'darkgrey', show.legend=FALSE )
p <- p + geom_ribbon(alpha=0.5, show.legend = FALSE)
p <- p + geom_point(show.legend=FALSE )
p <- p + scale_x_continuous(name=TeX("$\\mu$ (bohr$^{-1}$)"), breaks=breaks, labels=labels)
p <- p + scale_y_continuous(name = TeX("Energy (a.u.)"), breaks=seq(-48.45,-48.42,0.005))
p <- p + theme(text = element_text(size = 20, family="Times"))
p
#+end_src
#+RESULTS:
[[file:/tmp/babel-RBQjE9/figurewct2z7.png ]]
#+begin_src R :results output :session *R* :exports both
pdf("../Manuscript/f2-dmc.pdf", family="Times", width=8, height=5)
p
dev.off()
#+end_src
#+RESULTS:
:
: `geom_smooth()` using method = 'loess' and formula 'y ~ x'
:
: png
: 2
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*** Overlap with Jastrow optimized wf
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**** H2O
Parameters of the Jastrow:
a r_{12} / (1 + b r_ {12})
p r_{12}^2 / (1 + p r_ {12}^2)
a = 1/2 b = 1/2(sqrt(pi)) = 0.886226925453
p_H = 0.3467 p_O = 1.1485 (energy minimization)
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#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
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p <- ggplot(data = data.frame(x = 0), mapping = aes(x = x))
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fun.0 <- function(x) ((1.1485 * x) / (1 + 1.1485* x))**2
fun.1 <- function(x) ((0.3467 * x) / (1 + 0.3467* x))**2
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fun.2 <- function(x) (0.5 * x) / (1 + 0.5*sqrt(pi) * x)
p <- p + stat_function(fun = fun.0) + xlim(0,5)
p <- p + stat_function(fun = fun.1) + xlim(0,5)
p <- p + stat_function(fun = fun.2) + xlim(0,5)
p
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#+end_src
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#+RESULTS:
[[file:/tmp/babel-RBQjE9/figureuAYjXv.png ]]
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#+begin_src R :results output :session *R* :exports both
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normalize <- function(x) {x / sqrt(sum(x^2))}
FCI <- normalize(scan("fci.dat"))
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dH2O <- data.frame(FCI)
dH2O$mu_0 <- normalize(scan("mu00.dat"))
dH2O$mu_025 <- normalize(scan("mu25.dat"))
dH2O$mu_05 <- normalize(scan("mu05.dat"))
dH2O$mu_1 <- normalize(scan("mu10.dat"))
dH2O$mu_2 <- normalize(scan("mu20.dat"))
dH2O$mu_5 <- normalize(scan("mu50.dat"))
dH2O$mu_inf<- normalize(scan("diag.dat"))
dH2O$jast <- normalize(scan("jast.dat"))
overlap <- function(x) {x <- abs(crossprod(x,dH2O$jast)[1]) }
H2O <- apply(dH2O,2,overlap)
H2O
#+end_src
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#+RESULTS:
#+begin_example
FCI mu_0 mu_025 mu_05 mu_1 mu_2 mu_5 mu_inf
0.9908628 0.9875157 0.9885532 0.9918674 0.9943390 0.9926737 0.9906157 0.9899355
jast
1.0000000
#+end_example
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**** F2
Parameters of the Jastrow:
a r_{12} / (1 + b r_ {12})
p r_{12}^2 / (1 + p r_ {12}^2)
a = 1/2 b = 1/2(sqrt(pi)) = 0.886226925453
p_F = 1.1900 (energy minimization)
#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
p <- ggplot(data = data.frame(x = 0), mapping = aes(x = x))
fun.0 <- function(x) ((1.1900 * x) / (1 + 1.1900* x))**2
fun.2 <- function(x) (0.5 * x) / (1 + 0.8862 * x)
p <- p + stat_function(fun = fun.0) + xlim(0,5)
p <- p + stat_function(fun = fun.2) + xlim(0,5)
p
#+end_src
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#+RESULTS:
[[file:/tmp/babel-RBQjE9/figureFQ9sdT.png ]]
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#+begin_src R :results output :session *R* :exports both
normalize <- function(x) {x / sqrt(sum(x^2))}
FCI <- normalize(scan("F2_fci.dat"))
dF2 = data.frame(FCI)
dF2$mu_0 <- normalize(scan("F2_mu00.dat"))
dF2$mu_025 <- normalize(scan("F2_mu02.dat"))
dF2$mu_05 <- normalize(scan("F2_mu05.dat"))
dF2$mu_1 <- normalize(scan("F2_mu10.dat"))
dF2$mu_2 <- normalize(scan("F2_mu20.dat"))
dF2$mu_5 <- normalize(scan("F2_mu50.dat"))
dF2$mu_inf<- normalize(scan("F2_diag.dat"))
dF2$jast <- normalize(scan("F2_jast.dat"))
overlap <- function(x) {x <- abs(crossprod(x,dF2$jast)[1]) }
F2 <- apply(dF2,2,overlap)
F2
#+end_src
#+RESULTS:
#+begin_example
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FCI mu_0 mu_025 mu_05 mu_1 mu_2 mu_5 mu_inf
0.9973656 0.9684951 0.9719259 0.9821996 0.9934597 0.9972475 0.9978171 0.9973656
jast
1.0000000
#+end_example
**** F2 optimal
Parameters of the Jastrow:
a r_{12} / (1 + b r_ {12})
p r_{12}^2 / (1 + p r_ {12}^2)
a = 1/2 b = 1.3557
p_F = 0.8081 (energy minimization)
#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
p <- ggplot(data = data.frame(x = 0), mapping = aes(x = x))
fun.0 <- function(x) ((0.8081 * x) / (1 + 0.8081* x))**2
fun.2 <- function(x) (0.5 * x) / (1 + 1.3557 * x)
p <- p + stat_function(fun = fun.0) + xlim(0,5)
p <- p + stat_function(fun = fun.2) + xlim(0,5)
p
#+end_src
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#+RESULTS:
[[file:/tmp/babel-RBQjE9/figure8Oip7n.png ]]
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#+begin_src R :results output :session *R* :exports both
normalize <- function(x) {x / sqrt(sum(x^2))}
FCI <- normalize(scan("F2_fci.dat"))
dF2 = data.frame(FCI)
dF2$mu_0 <- normalize(scan("F2_mu00.dat"))
dF2$mu_025 <- normalize(scan("F2_mu02.dat"))
dF2$mu_05 <- normalize(scan("F2_mu05.dat"))
dF2$mu_1 <- normalize(scan("F2_mu10.dat"))
dF2$mu_2 <- normalize(scan("F2_mu20.dat"))
dF2$mu_5 <- normalize(scan("F2_mu50.dat"))
dF2$mu_inf<- normalize(scan("F2_diag.dat"))
dF2$jast <- normalize(scan("F2_jastopt.dat"))
overlap <- function(x) {x <- abs(crossprod(x,dF2$jast)[1]) }
F2opt <- apply(dF2,2,overlap)
F2opt
#+end_src
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#+RESULTS:
#+begin_example
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FCI mu_0 mu_025 mu_05 mu_1 mu_2 mu_5 mu_inf
0.9985079 0.9684980 0.9722671 0.9834621 0.9953808 0.9987209 0.9989324 0.9985079
jast
1.0000000
#+end_example
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**** Plot
#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
Mu <- c(0., 0.25, 0.5, 1., 2., 5., Inf)
X <- Mu/(Mu+1.)
X[7] <- 1.
H2O_FCI <- H2O["FCI"]
F2_FCI <- F2["FCI"]
H2O <- subset(H2O, names(H2O) != "jast" & names(H2O) != "FCI")
F2 <- subset(F2 , names(F2 ) != "jast" & names(F2 ) != "FCI")
F2opt <- subset(F2opt , names(F2opt) != "jast" & names(F2opt) != "FCI")
ov = data.frame(Mu, X, H2O, F2, F2opt)
print(ov)
Mu <- as.character(Mu)
Mu[7] <- TeX("$\\infty$")
H2O.spline_int <- as.data.frame(spline(ov$"X", ov$"H2O", n=101))
F2.spline_int <- as.data.frame(spline(ov$"X", ov$"F2", n=101))
F2opt.spline_int <- as.data.frame(spline(ov$"X", ov$"F2opt", n=101))
p <- ggplot()
p <- p + geom_point(aes(x=X,y=F2), color= 'red')
p <- p + geom_point(aes(x=X,y=H2O), color= 'blue')
#p <- p + geom_point(aes(x=X,y=F2opt), color= 'green')
p <- p + geom_line(data = F2.spline_int, aes(x=x, y=y, colour= 'a'))
p <- p + geom_line(data = H2O.spline_int, aes(x=x, y=y, colour= 'b'))
#p <- p + geom_line(data = F2opt.spline_int, aes(x=x, y=y, colour= 'c'))
p <- p + scale_x_continuous(name=TeX("$\\mu$ (bohr$^{-1}$)"), breaks=X, labels=mu)
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p <- p + scale_y_continuous(name = TeX("Overlap") )
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p <- p + scale_colour_manual(name = 'Molecule', guide= 'legend',
values =c('c'= 'green', 'b'='blue','a'= 'red'),
labels = c(expression(F[2]), expression(H[2]*O), expression(F[2]*opt) ))
p <- p + theme(text = element_text(size = 20, family="Times"), legend.position = c(.85, .15))
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p
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#+end_src
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#+RESULTS:
[[file:/tmp/babel-RBQjE9/figureTA79X4.png ]]
#+begin_src R :results output :session *R* :exports both
pdf("../Manuscript/overlap.pdf", family="Times", width=8, height=5)
p
dev.off()
#+end_src
#+RESULTS:
:
: png
: 2
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*** Optimal mu
**** Table
Find the optimal $\mu$ in cc-pVDZ for each molecule and atom, making
a spline interpolation of the total energy wrt $\mu$.
#+begin_src R :results output :exports both :session *R*
rows <- list()
j <- 0
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for (mol in levels(ref$"Molecule") )
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{
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data <- subset(raw_data, (Method == "DMC" & Basis = = "cc-pVDZ" & Molecule = = mol & Mu != "opt"))
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data$"Mu" <- as.numeric(levels(factor(data$"Mu")))
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vdz <- data["Mu"]
vdz$"X" <- data$"Mu"/(data$"Mu"+1.)
vdz$"E" <- data$"TotalEnergy"
vdz$"E.lo" <- data$"TotalEnergy" - data$"TotalEnergyErr"
vdz$"E.hi" <- data$"TotalEnergy" + data$"TotalEnergyErr"
vdz$"Basis" <- "VDZ-BFD"
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vdz$"X"[7] <- 1.
vdz$"Mu"[7] <- TeX("$\\infty$")
vdz.spline_int <- as.data.frame(spline(vdz$"X", vdz$"E", n=101))
vdz.spline_int_lo <- as.data.frame(spline(vdz$"X", vdz$"E.lo", n=101))
vdz.spline_int_hi <- as.data.frame(spline(vdz$"X", vdz$"E.hi", n=101))
Emin = min(vdz.spline_int)
i <- which(vdz.spline_int$y == Emin)
x <- vdz.spline_int$x[i]
Eerr <- (vdz.spline_int_hi$y - vdz.spline_int_lo$y)[i]
mu <- x / (1-x)
dat <- data.frame("Molecule"=mol, "Mu"=mu, "TotalEnergy"=Emin, "TotalEnergyErr"=Eerr)
j <- j + 1
rows[[j ]] <- dat
}
mu_opt = do.call(rbind, rows)
mu_opt
#+end_src
#+RESULTS:
#+begin_example
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Molecule Mu TotalEnergy TotalEnergyErr
1 Be 0.9607843 -1.0079615 2.171751e-05
2 BeH 0.5625000 -1.5805129 4.067433e-04
3 C 2.8461538 -5.4320134 2.060275e-04
4 C2H2 2.1250000 -12.4978013 1.693933e-03
5 C2H4 2.0303030 -13.7496646 3.523327e-03
6 C2H6 2.0303030 -14.9862616 3.724381e-03
7 CH 2.1250000 -6.0641416 4.574267e-04
8 CH2_1A1 3.3478261 -6.7168950 1.009825e-03
9 CH2_3B1 3.1666667 -6.7315434 8.764920e-04
10 CH3 1.2727273 -7.4162327 5.305483e-04
11 CH3Cl 3.5454545 -22.5123924 4.245374e-03
12 CH4 1.7777778 -8.0950231 7.121452e-04
13 Cl Inf -14.9623070 5.120000e-04
14 Cl2 2.5714286 -30.0152826 4.435378e-03
15 ClF Inf -39.2471030 2.942000e-03
16 ClO 2.7037037 -30.9557213 3.402424e-03
17 CN 2.3333333 -15.5136342 1.488321e-03
18 CO 2.4482759 -21.7422903 1.696224e-03
19 CO2 Inf -37.8388280 3.554000e-03
20 CS 3.7619048 -15.8228210 2.003188e-03
21 F 3.1666667 -24.1949312 7.391838e-04
22 F2 4.8823529 -48.4453257 4.050079e-03
23 H 0.0000000 -0.5000220 3.200000e-05
24 H2CO 2.7037037 -22.9171510 3.311087e-03
25 H2O 2.2258065 -17.2591426 1.461246e-03
26 H2O2 13.2857143 -33.2120183 4.669473e-03
27 H2S 2.4482759 -11.4106147 3.903350e-04
28 H3COH Inf -24.1332880 2.934000e-03
29 H3CSH 2.4482759 -18.2993308 4.557326e-03
30 HCl 3.3478261 -15.6303714 1.893189e-03
31 HCN 2.3333333 -16.2207533 1.825787e-03
32 HCO 2.0303030 -22.2673034 3.309921e-03
33 HF 2.3333333 -24.9104643 1.191760e-03
34 HOCl 4.5555556 -31.6166964 4.824703e-03
35 Li 1.0000000 -0.1963480 2.000000e-05
36 Li2 0.7241379 -0.4314662 3.585501e-05
37 LiF 2.5714286 -24.6088303 1.550810e-03
38 LiH 2.4482759 -0.7887656 3.052112e-05
39 N 3.0000000 -9.7986421 3.121059e-04
40 N2 2.1250000 -19.9524868 1.048942e-03
41 N2H4 2.1250000 -22.2699022 4.249663e-03
42 Na 0.6129032 -0.1821443 2.754961e-05
43 Na2 0.0000000 -0.3910930 1.660000e-04
44 NaCl 1.1276596 -15.3111605 5.178434e-03
45 NH 2.3333333 -10.4264840 7.976368e-04
46 NH2 2.1250000 -11.0809890 1.362137e-03
47 NH3 1.8571429 -11.7605192 3.873223e-04
48 NO 2.3333333 -25.9345356 2.074537e-03
49 O 2.7037037 -15.9017110 5.380787e-04
50 O2 4.2631579 -31.9858778 2.794643e-03
51 OH 2.8461538 -16.5657615 1.069651e-03
52 P 2.5714286 -6.4727490 3.693525e-04
53 P2 2.8461538 -13.1215885 2.097094e-03
54 PH2 Inf -7.7124550 8.060000e-04
55 PH3 Inf -8.3503240 1.756000e-03
56 S Inf -10.1249220 3.820000e-04
57 S2 6.6923077 -20.4034043 3.266119e-03
58 Si Inf -3.7651370 1.260000e-04
59 Si2 4.0000000 -7.6457238 9.502980e-04
60 Si2H6 3.5454545 -11.3730818 3.867320e-03
61 SiH2_1A1 6.1428571 -5.0079101 8.651101e-04
62 SiH2_3B1 7.3333333 -4.9746405 7.553165e-04
63 SiH3 Inf -5.6243160 1.250000e-03
64 SiH4 2.5714286 -6.2776913 9.957806e-04
65 SiO 3.7619048 -19.9634155 1.961388e-03
66 SO Inf -26.2122290 4.822000e-03
67 SO2 3.0000000 -42.2998957 6.613564e-03
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#+end_example
**** Atoms
Average percentage of the difference E_{DMC}(KS) - E_ {DMC}(FCI) for all
atoms.
#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
atoms = c("Be", "C", "Cl", "F", "N", "O", "P", "S", "Si")
mid <- rep(0.,7)
hi <- rep(0.,7)
lo <- rep(0.,7)
x <- rep(0.,7)
for (atom in atoms) {
data <- subset(raw_data, (Method == "DMC" & Basis = = "cc-pVDZ" & Molecule = = atom))
vdz = data["Mu"]
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data$"Mu" <- as.numeric(levels(factor(data$"Mu")))
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vdz$"X" = data$"Mu"/(data$"Mu"+1.)
vdz$"E" = data$"TotalEnergy"
vdz$"E.lo" = data$"TotalEnergy" - data$"TotalEnergyErr"
vdz$"E.hi" = data$"TotalEnergy" + data$"TotalEnergyErr"
vdz$"Basis" = "VDZ-BFD"
vdz$"X"[7] <- 1.
vdz$"Mu"[7] <- TeX("$\\infty$")
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# vdz.spline_int <- as.data.frame(spline(vdz$"X", vdz$"E", n=101))
# vdz.spline_int_lo <- as.data.frame(spline(vdz$"X", vdz$"E.lo", n=101))
# vdz.spline_int_hi <- as.data.frame(spline(vdz$"X", vdz$"E.hi", n=101))
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# vdz.spline_int_lo$y <- (vdz.spline_int_lo$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101])
# vdz.spline_int_hi$y <- (vdz.spline_int_hi$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101])
# vdz.spline_int$y <- (vdz.spline_int$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101])
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# mid <- mid + vdz.spline_int$y
# hi <- hi + vdz.spline_int_hi$y
# lo <- lo + vdz.spline_int_lo$y
# x <- vdz.spline_int$x
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mid <- mid + (vdz$"E" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7])
hi <- hi + (vdz$"E.hi" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7])
lo <- lo + (vdz$"E.lo" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7])
x <- vdz$"X"
}
out = data.frame(mid)
out$mid <- mid / length(atoms)
out$hi <- hi / length(atoms)
out$lo <- lo / length(atoms)
out$x <- x
breaks <- vdz$"X"
labels <- vdz$"Mu"
labels[7] <- TeX("$\\infty$")
p <- ggplot(out, aes(x=x, y=mid, ymin=lo, ymax=hi) )
p <- p + geom_point()
p <- p + geom_ribbon(alpha=0.5)
p <- p + scale_x_continuous(name=TeX("$\\mu$"), breaks=breaks, labels=labels)
p <- p + scale_y_continuous(name = TeX("\\frac{E_ {DMC} - E_{DMC}(FCI)}{E_ {DMC}(KS) - E_{DMC}(FCI)}"), breaks=seq(0.,1.,0.2))
p <- p + theme(text = element_text(size = 20, family="Times"), legend.position = c(.15, .15))
p
#+end_src
#+RESULTS:
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[[file:/tmp/babel-RBQjE9/figuremq7fNJ.png ]]
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**** Molecules
#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
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molecules <- c("BeH", "C2H2", "C2H4", "C2H6", "CH", "CH2_1A1", "CH2_3B1", "CH3", "CH3Cl", "CH4", "CN", "CO", "CO2", "CS", "Cl2", "ClF", "ClO", "F2", "H2CO", "H2O", "H2O2", "H2S", "H3COH", "H3CSH", "HCN", "HCO", "HCl", "HF", "HOCl", "Li2", "LiF", "LiH", "N2", "N2H4", "NH", "NH2", "NH3", "NO", "Na2", "NaCl", "O2", "OH", "P2", "PH2", "PH3", "S2", "SO", "SO2", "Si2", "Si2H6", "SiH2_1A1", "SiH2_3B1", "SiH3", "SiH4", "SiO")
molecules <- c("H2O")
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molecules <- c("CH2_1A1")
molecules <- c("F2")
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mid <- rep(0.,101)
hi <- rep(0.,101)
lo <- rep(0.,101)
x <- rep(0.,101)
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#mid <- rep(0.,7)
#hi <- rep(0.,7)
#lo <- rep(0.,7)
#x <- rep(0.,7)
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for (molecule in molecules) {
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data <- subset(raw_data, (Method == "DMC" & Basis = = "cc-pVDZ" & Molecule = = molecule & Mu != "opt"))
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vdz = data["Mu"]
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vdz$"Mu" <- as.numeric(levels(factor(data$"Mu")))
vdz$"X" = vdz$"Mu"/(vdz$"Mu"+1.)
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vdz$"E" = data$"TotalEnergy"
vdz$"E.lo" = data$"TotalEnergy" - data$"TotalEnergyErr"
vdz$"E.hi" = data$"TotalEnergy" + data$"TotalEnergyErr"
vdz$"Basis" = "VDZ-BFD"
vdz$"X"[7] <- 1.
vdz$"Mu"[7] <- TeX("$\\infty$")
vdz.spline_int <- as.data.frame(spline(vdz$"X", vdz$"E", n=101))
vdz.spline_int_lo <- as.data.frame(spline(vdz$"X", vdz$"E.lo", n=101))
vdz.spline_int_hi <- as.data.frame(spline(vdz$"X", vdz$"E.hi", n=101))
vdz.spline_int_lo$y <- (vdz.spline_int_lo$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101])
vdz.spline_int_hi$y <- (vdz.spline_int_hi$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101])
vdz.spline_int$y <- (vdz.spline_int$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101])
mid <- mid + vdz.spline_int$y
hi <- hi + vdz.spline_int_hi$y
lo <- lo + vdz.spline_int_lo$y
x <- vdz.spline_int$x
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# mid <- mid + (vdz$"E" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7])
# hi <- hi + (vdz$"E.hi" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7])
# lo <- lo + (vdz$"E.lo" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7])
# x <- vdz$"X"
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}
out = data.frame(mid)
out$mid <- mid / length(molecules)
out$hi <- hi / length(molecules)
out$lo <- lo / length(molecules)
out$x <- x
breaks <- vdz$"X"
labels <- vdz$"Mu"
labels[7] <- TeX("$\\infty$")
p <- ggplot(out, aes(x=x, y=mid, ymin=lo, ymax=hi) )
p <- p + geom_line()
p <- p + geom_ribbon(alpha=0.5)
p <- p + scale_x_continuous(name=TeX("$\\mu$"), breaks=breaks, labels=labels)
p <- p + scale_y_continuous(name = TeX("\\frac{E_ {DMC} - E_{DMC}(FCI)}{E_ {DMC}(KS) - E_{DMC}(FCI)}"))
p <- p + theme(text = element_text(size = 20, family="Times"), legend.position = c(.15, .15))
p
#+end_src
#+RESULTS:
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[[file:/tmp/babel-RBQjE9/figureD9kKIs.png ]]
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*** Figure MAD R DZ
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#+begin_src R :results output :session *R* :exports both
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data <- data.frame(ref["Molecule"])
data <- subset(raw_data, (Method == "DMC" & Basis = = "cc-pVDZ" & AtomizationEnergy != 0.))
aggregate(ae.diff~Mu, na.omit(data), mad)
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#+end_src
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#+RESULTS:
#+begin_example
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Mu ae.diff
1 0.00 5.069784
2 0.25 4.038558
3 0.50 3.743644
4 1.00 5.417523
5 2.00 5.977186
6 5.00 6.176869
7 inf 7.380395
8 opt 5.839398
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#+end_example
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#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
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fill <- "#4271AE"
line <- "#1F3552"
d = data[c("Mu","ae.diff","Molecule")]
d$Mu <- factor(d$Mu)
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labels <- as.character(c("0.00", "0.25", "0.50", "1.00", "2.00", "5.00", "$\\infty$") )
labels[7] <- TeX(labels[7])
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labels[8] <- "Optimal"
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p <- ggplot(d, aes(x=Mu, y=ae.diff)) + geom_boxplot()
p <- p + scale_x_discrete(name=TeX("$\\mu$"), labels=labels)
p <- p + scale_y_continuous(name = TeX("Error (kcal/mol)"))
p <- p + geom_boxplot(fill = fill, colour = line, alpha = 0.7, outlier.colour = "#1F3552", outlier.shape = 20)
p <- p + geom_jitter(width=0.1,size=1.,aes(color=Molecule), show.legend=FALSE)
p <- p + theme(text = element_text(size = 20, family="Times"))
p
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#+end_src
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#+RESULTS:
[[file:/tmp/babel-8WVd9w/figurePbpfm7.png ]]
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#+begin_src R :results output :session *R* :exports both
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pdf("../Manuscript/g2-dmc-dz.pdf", family="Times", width=8, height=5)
p
dev.off()
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#+end_src
#+RESULTS:
:
: null device
: 1
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*** Figure MAD R TZ
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#+begin_src R :results output :session *R* :exports both
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data <- data.frame(ref["Molecule"])
data <- subset(raw_data, (Method == "DMC" & Basis = = "cc-pVTZ" & AtomizationEnergy != 0.))
aggregate(ae.diff~Mu, na.omit(data), mad)
#+end_src
#+RESULTS:
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:
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: Mu ae.diff
: 1 0.00 3.518005
: 2 0.25 3.390018
: 3 0.50 2.459888
: 4 1.00 4.383593
#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
fill <- "#4271AE"
line <- "#1F3552"
d = data[c("Mu","ae.diff","Molecule")]
d$Mu <- factor(d$Mu)
labels <- as.character(c("0.00", "0.25", "0.50", "1.00" ) )
p <- ggplot(d, aes(x=Mu, y=ae.diff)) + geom_boxplot()
p <- p + scale_x_discrete(name=TeX("$\\mu$"),
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breaks=c("0", "0.25", "0.5", "1" ), labels=labels)
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p <- p + scale_y_continuous(name = TeX("Error (kcal/mol)"))
p <- p + geom_boxplot(fill = fill, colour = line, alpha = 0.7, outlier.colour = "#1F3552", outlier.shape = 20)
p <- p + geom_jitter(width=0.1,size=1.,aes(color=Molecule), show.legend=FALSE)
p <- p + theme(text = element_text(size = 20, family="Times"))
p
#+end_src
#+RESULTS:
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[[file:/tmp/babel-cHKMq8/figurebHUlqc.png ]]
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#+begin_src R :results output :session *R* :exports both
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pdf("../Manuscript/g2-dmc-tz.pdf", family="Times", width=8, height=5)
p
dev.off()
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#+end_src
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#+RESULTS:
:
: null device
: 1
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*** Figure MAD R QZ
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#+begin_src R :results output :session *R* :exports both
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data <- data.frame(ref["Molecule"])
data <- subset(raw_data, (Method == "DMC" & Basis = = "cc-pVQZ" & AtomizationEnergy != 0.))
aggregate(ae.diff~Mu, na.omit(data), mad)
#+end_src
#+RESULTS:
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:
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: Mu ae.diff
: 1 0.00 3.161299
: 2 0.25 2.899334
: 3 0.50 2.064813
#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
fill <- "#4271AE"
line <- "#1F3552"
d = data[c("Mu","ae.diff","Molecule")]
d$Mu <- factor(d$Mu)
p <- ggplot(d, aes(x=Mu, y=ae.diff)) + geom_boxplot()
p <- p + scale_x_discrete(name=TeX("$\\mu$"),
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breaks=c("0", "0.25", "0.5" ),
labels=as.character(c("0.00", "0.25", "0.50" ) ))
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p <- p + scale_y_continuous(name = TeX("Error (kcal/mol)"))
p <- p + geom_boxplot(fill = fill, colour = line, alpha = 0.7, outlier.colour = "#1F3552", outlier.shape = 20)
p <- p + geom_jitter(width=0.05,size=2.,aes(color=Molecule), show.legend=FALSE)
p <- p + theme(text = element_text(size = 20, family="Times"))
p
#+end_src
#+RESULTS:
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[[file:/tmp/babel-cHKMq8/figureZUK13c.png ]]
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#+begin_src R :results output :session *R* :exports both
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pdf("../Manuscript/g2-dmc-qz.pdf", family="Times", width=8, height=5)
p
dev.off()
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#+end_src
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#+RESULTS:
:
: null device
: 1
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** Gnuplot
*** Figure H2O gnuplot
#+NAME:tab1
| $\mu$ | | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error |
|------+------------+--------+----------------+--------------+---------+----------------+--------------|
| 0.00 | 0. | 11 | -17.2535927658 | 0.0000616883 | 23 | -17.2567442368 | 0.0000674814 |
| 0.20 | 0.16666667 | 23 | -17.2537299553 | 0.0000673868 | 23 | -17.2567293499 | 0.0000806448 |
| 0.50 | 0.33333333 | 1442 | -17.2539120512 | 0.0001475010 | 1699 | -17.2577489156 | 0.0001590032 |
| 0.75 | 0.42857143 | 3213 | -17.2551351593 | 0.0001757492 | 13362 | -17.2583975528 | 0.0002828675 |
| 1.00 | 0.5 | 6743 | -17.2566320269 | 0.0001881680 | 25673 | -17.2609826285 | 0.0002158278 |
| 1.75 | 0.63636364 | 54540 | -17.2595366309 | 0.0003193539 | 207475 | -17.2635480054 | 0.0001864936 |
| 2.50 | 0.71428571 | 51691 | -17.2593693798 | 0.0002564347 | 858123 | -17.2643468817 | 0.0003484087 |
| 3.80 | 0.79166667 | 103059 | -17.2586706893 | 0.0002222800 | 1621513 | -17.2636697373 | 0.0002950991 |
| 5.70 | 0.85074627 | 102599 | -17.2577349871 | 0.0002927319 | 1629655 | -17.2631675892 | 0.0003358884 |
| 8.50 | 0.89473684 | 101803 | -17.2572986405 | 0.0002283964 | 1643301 | -17.2632963114 | 0.0003799317 |
| inf | 1 | 200521 | -17.2567650693 | 0.0005779960 | 1631982 | -17.2638832283 | 0.0002702253 |
#+TBLFM: $2=$1/($1+1)
#+BEGIN_SRC gnuplot :var data=tab1 :output file :file ../Manuscript/h2o-dmc.pdf
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set termoption font "Times"
set termoption fontscale 0.6
reset
set grid
set xrange [.0:1.00]
set key top right
set xlabel "{/Symbol m}"
set ylabel "E_{DMC}"
set format y "%.3f"
set ytics 0.001
set xtics ("DFT" 0, "0.2" 0.2/1.2, "0.5" 0.5/1.5, "0.75" 0.75/1.75, "1.0" 0.5, \
"1.75" 1.75/2.75, "2.5" 2.5/3.5, "3.8" 3.8/4.8, "5.7" 5.7/6.7, "8.5" 8.5/9.5, "FCI" 1)
set style fill transparent solid 0.25 # partial transparency
set style fill noborder # no separate top/bottom lines
plot data u 2:($4+$5):($4-$5) w filledcurves notitle lc "blue", \
data u 2:4 w l lc "blue" title "VDZ-BFD",\
data u 2:($7+$8):($7-$8) w filledcurves notitle lc "red", \
data u 2:7 w l lc "red" title "VTZ-BFD"
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#+END_SRC
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#+RESULTS:
[[file:../Manuscript/h2o-dmc.pdf ]]
*** Figure H2O polar
#+NAME:tab1
| $\mu$ | | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error |
|------+------------+--------+----------------+--------------+---------+----------------+--------------|
| 0.00 | 0. | 11 | -17.2535927658 | 0.0000616883 | 23 | -17.2567442368 | 0.0000674814 |
| 0.20 | 0.16666667 | 23 | -17.2537299553 | 0.0000673868 | 23 | -17.2567293499 | 0.0000806448 |
| 0.50 | 0.33333333 | 1442 | -17.2539120512 | 0.0001475010 | 1699 | -17.2577489156 | 0.0001590032 |
| 0.75 | 0.42857143 | 3213 | -17.2551351593 | 0.0001757492 | 13362 | -17.2583975528 | 0.0002828675 |
| 1.00 | 0.5 | 6743 | -17.2566320269 | 0.0001881680 | 25673 | -17.2609826285 | 0.0002158278 |
| 1.75 | 0.63636364 | 54540 | -17.2595366309 | 0.0003193539 | 207475 | -17.2635480054 | 0.0001864936 |
| 2.50 | 0.71428571 | 51691 | -17.2593693798 | 0.0002564347 | 858123 | -17.2643468817 | 0.0003484087 |
| 3.80 | 0.79166667 | 103059 | -17.2586706893 | 0.0002222800 | 1621513 | -17.2636697373 | 0.0002950991 |
| 5.70 | 0.85074627 | 102599 | -17.2577349871 | 0.0002927319 | 1629655 | -17.2631675892 | 0.0003358884 |
| 8.50 | 0.89473684 | 101803 | -17.2572986405 | 0.0002283964 | 1643301 | -17.2632963114 | 0.0003799317 |
| inf | 1 | 200521 | -17.2567650693 | 0.0005779960 | 1631982 | -17.2638832283 | 0.0002702253 |
#+TBLFM: $2=$1/($1+1)
#+BEGIN_SRC gnuplot :var data=tab1 :output file :file ../Manuscript/h2o-dmc.png
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set termoption font "Times"
set termoption fontscale 0.6
reset
set grid
set polar
#set xrange [.0:1.00]
set key top right
#set xlabel "{/Symbol m}"
#set ylabel "E_{DMC}"
#set format y "%.3f"
#set ytics 0.001
#set xtics ("DFT" 0, "0.2" 0.2/1.2, "0.5" 0.5/1.5, "0.75" 0.75/1.75, "1.0" 0.5, \
"1.75" 1.75/2.75, "2.5" 2.5/3.5, "3.8" 3.8/4.8, "5.7" 5.7/6.7, "8.5" 8.5/9.5, "FCI" 1)
set xrange [0:.012]
set yrange [0:.010]
set style fill transparent solid 0.25 # partial transparency
set style fill noborder # no separate top/bottom lines
a=-17.265
plot data u ($2*pi/2.):(($4+$5-a)):(($4-$5-a)) w filledcurves notitle lc "blue", \
data u ($2*pi/2.):($4-a) w l lc "blue" title "VDZ-BFD",\
data u ($2*pi/2.):($7+$8-a):(($7-$8-a)) w filledcurves notitle lc "red", \
data u ($2*pi/2.):($7-a) w l lc "red" title "VTZ-BFD"
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#+END_SRC
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#+RESULTS:
[[file:../Manuscript/h2o-dmc.png ]]
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*** Figure MAD DZ
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#+begin_src python :results output :var dz_ccsdt=dz-ccsdt :var dz_pbe=dz-pbe :var dz_pbe0=dz-pbe0 :var dz_blyp=dz-blyp :var dz_b3lyp=dz-b3lyp :var dz_cipsi_000=dz-cipsi-0.00 :var dz_cipsi_025=dz-cipsi-0.25 :var dz_cipsi_050=dz-cipsi-0.50 :var dz_dmc_000=dz-dmc-0.00 :var dz_dmc_025=dz-dmc-0.25 :var dz_dmc_050=dz-dmc-0.50 :var dz_cipsi_100=dz-cipsi-1.00 :var dz_cipsi_inf=dz-cipsi-inf :var dz_dmc_100=dz-dmc-1.00 :var dz_dmc_inf=dz-dmc-inf :var tz_ccsdt=tz-ccsdt :var tz_pbe=tz-pbe :var tz_pbe0=tz-pbe0 :var tz_blyp=tz-blyp :var tz_b3lyp=tz-b3lyp :var tz_cipsi_000=tz-cipsi-0.00 :var tz_cipsi_025=tz-cipsi-0.25 :var tz_cipsi_050=tz-cipsi-0.50 :var tz_dmc_000=tz-dmc-0.00 :var tz_dmc_025=tz-dmc-0.25 :var tz_dmc_050=tz-dmc-0.50 :var tz_cipsi_100=tz-cipsi-1.00 :var tz_dmc_100=tz-dmc-1.00 :var qz_ccsdt=qz-ccsdt :var qz_pbe=qz-pbe :var qz_pbe0=qz-pbe0 :var qz_blyp=qz-blyp :var qz_b3lyp=qz-b3lyp :var qz_cipsi_000=qz-cipsi-0.00 :var qz_cipsi_025=qz-cipsi-0.25 :var qz_cipsi_050=qz-cipsi-0.50 :var qz_dmc_000=qz-dmc-0.00 :var qz_dmc_025=qz-dmc-0.25 :var qz_dmc_050=qz-dmc-0.50 :var cbs_shci=cbs-shci
tables = [ dz_dmc_000 , dz_dmc_025, dz_dmc_050, dz_dmc_100, dz_dmc_inf, cbs_shci ]
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import numpy as np
n=1000
# Find xmin, xmax
xmin = 0.
xmax = 0.
for tmp in tables:
data = [ x[6] for x in tmp if x[7] ]
data = np.array(data)
xmin = min(xmin, np.min(data)-2.0)
xmax = max(xmax, np.max(data)+2.0)
x = np.linspace(xmin, xmax, n)
# Compute curves
def f(x0,sigma):
return 1./(sigma * np.sqrt(2.*np.pi)) * np.exp( -(x - x0)**2/ (2.*sigma*sigma))
outputs = [x]
for tmp in tables:
data = [ [ x[6], 2.*x[7] ] for x in tmp if x[7] ]
data = np.array(data)
y = f(1., 1.) - f(1.,1.)
for a,b in data:
y += f(a,b)
outputs.append(y)
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print("#+NAME: dmc-dz-curves")
for line in np.transpose(np.array(outputs)):
to_print = [ "%15.8e"%(X) for X in list(line) ]
print("| %s |"%("|".join(to_print)))
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#+end_src
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#+RESULTS:
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#+NAME: dmc-dz-curves
| -3.56214050e+01 | 5.56092476e-02 | 2.74521425e-15 | 1.95328450e-14 | 5.56521016e-33 | 3.87405455e-02 |
| -3.55761287e+01 | 6.07100053e-02 | 3.41841915e-15 | 2.28758856e-14 | 1.04032002e-32 | 3.97835011e-02 |
| -3.55308525e+01 | 6.61455804e-02 | 4.25351493e-15 | 2.67798597e-14 | 1.93950519e-32 | 4.08434970e-02 |
| -3.54855762e+01 | 7.19231502e-02 | 5.28864225e-15 | 3.13369448e-14 | 3.60623095e-32 | 4.19204072e-02 |
| -3.54402999e+01 | 7.80483776e-02 | 6.57073571e-15 | 3.66541353e-14 | 6.68736025e-32 | 4.30140883e-02 |
| -3.53950236e+01 | 8.45252312e-02 | 8.15750573e-15 | 4.28555700e-14 | 1.23678581e-31 | 4.41243797e-02 |
| -3.53497474e+01 | 9.13558082e-02 | 1.01198565e-14 | 5.00852152e-14 | 2.28124985e-31 | 4.52511027e-02 |
| -3.53044711e+01 | 9.85401615e-02 | 1.25448336e-14 | 5.85099578e-14 | 4.19652487e-31 | 4.63940608e-02 |
| -3.52591948e+01 | 1.06076134e-01 | 1.55392135e-14 | 6.83231683e-14 | 7.69919530e-31 | 4.75530393e-02 |
| -3.52139186e+01 | 1.13959204e-01 | 1.92338728e-14 | 7.97488044e-14 | 1.40876793e-30 | 4.87278049e-02 |
| -3.51686423e+01 | 1.22182341e-01 | 2.37891009e-14 | 9.30461347e-14 | 2.57082291e-30 | 4.99181056e-02 |
| -3.51233660e+01 | 1.30735876e-01 | 2.94010538e-14 | 1.08515172e-13 | 4.67889665e-30 | 5.11236709e-02 |
| -3.50780898e+01 | 1.39607398e-01 | 3.63095900e-14 | 1.26502923e-13 | 8.49284754e-30 | 5.23442108e-02 |
| -3.50328135e+01 | 1.48781658e-01 | 4.48077744e-14 | 1.47410572e-13 | 1.53745279e-29 | 5.35794166e-02 |
| -3.49875372e+01 | 1.58240506e-01 | 5.52533966e-14 | 1.71701731e-13 | 2.77580424e-29 | 5.48289602e-02 |
| -3.49422609e+01 | 1.67962852e-01 | 6.80829191e-14 | 1.99911919e-13 | 4.99820961e-29 | 5.60924942e-02 |
| -3.48969847e+01 | 1.77924653e-01 | 8.38283535e-14 | 2.32659437e-13 | 8.97591394e-29 | 5.73696517e-02 |
| -3.48517084e+01 | 1.88098929e-01 | 1.03137662e-13 | 2.70657851e-13 | 1.60761289e-28 | 5.86600468e-02 |
| -3.48064321e+01 | 1.98455814e-01 | 1.26799404e-13 | 3.14730301e-13 | 2.87159286e-28 | 5.99632737e-02 |
| -3.47611559e+01 | 2.08962637e-01 | 1.55772474e-13 | 3.65825906e-13 | 5.11567370e-28 | 6.12789077e-02 |
| -3.47158796e+01 | 2.19584036e-01 | 1.91221978e-13 | 4.25038557e-13 | 9.08911063e-28 | 6.26065044e-02 |
| -3.46706033e+01 | 2.30282108e-01 | 2.34562441e-13 | 4.93628438e-13 | 1.61056601e-27 | 6.39456004e-02 |
| -3.46253271e+01 | 2.41016589e-01 | 2.87509845e-13 | 5.73046661e-13 | 2.84625793e-27 | 6.52957132e-02 |
| -3.45800508e+01 | 2.51745077e-01 | 3.52144206e-13 | 6.64963446e-13 | 5.01658947e-27 | 6.66563411e-02 |
| -3.45347745e+01 | 2.62423271e-01 | 4.30984801e-13 | 7.71300353e-13 | 8.81823070e-27 | 6.80269640e-02 |
| -3.44894982e+01 | 2.73005259e-01 | 5.27080491e-13 | 8.94267113e-13 | 1.54594107e-26 | 6.94070428e-02 |
| -3.44442220e+01 | 2.83443818e-01 | 6.44118108e-13 | 1.03640371e-12 | 2.70298103e-26 | 7.07960204e-02 |
| -3.43989457e+01 | 2.93690755e-01 | 7.86552391e-13 | 1.20062846e-12 | 4.71337123e-26 | 7.21933214e-02 |
| -3.43536694e+01 | 3.03697258e-01 | 9.59761628e-13 | 1.39029281e-12 | 8.19707446e-26 | 7.35983528e-02 |
| -3.43083932e+01 | 3.13414276e-01 | 1.17023394e-12 | 1.60924398e-12 | 1.42175478e-25 | 7.50105041e-02 |
| -3.42631169e+01 | 3.22792911e-01 | 1.42579004e-12 | 1.86189627e-12 | 2.45939961e-25 | 7.64291478e-02 |
| -3.42178406e+01 | 3.31784818e-01 | 1.73584939e-12 | 2.15331239e-12 | 4.24299078e-25 | 7.78536398e-02 |
| -3.41725644e+01 | 3.40342622e-01 | 2.11174799e-12 | 2.48929617e-12 | 7.30051774e-25 | 7.92833199e-02 |
| -3.41272881e+01 | 3.48420324e-01 | 2.56711731e-12 | 2.87649798e-12 | 1.25277713e-24 | 8.07175119e-02 |
| -3.40820118e+01 | 3.55973714e-01 | 3.11833609e-12 | 3.32253487e-12 | 2.14403840e-24 | 8.21555248e-02 |
| -3.40367355e+01 | 3.62960770e-01 | 3.78506819e-12 | 3.83612714e-12 | 3.65956855e-24 | 8.35966528e-02 |
| -3.39914593e+01 | 3.69342049e-01 | 4.59090255e-12 | 4.42725370e-12 | 6.22968084e-24 | 8.50401760e-02 |
| -3.39461830e+01 | 3.75081057e-01 | 5.56411401e-12 | 5.10732857e-12 | 1.05764591e-23 | 8.64853612e-02 |
| -3.39009067e+01 | 3.80144591e-01 | 6.73856693e-12 | 5.88940144e-12 | 1.79082593e-23 | 8.79314624e-02 |
| -3.38556305e+01 | 3.84503068e-01 | 8.15478757e-12 | 6.78838540e-12 | 3.02416192e-23 | 8.93777215e-02 |
| -3.38103542e+01 | 3.88130805e-01 | 9.86123568e-12 | 7.82131530e-12 | 5.09325349e-23 | 9.08233691e-02 |
| -3.37650779e+01 | 3.91006273e-01 | 1.19158109e-11 | 9.00764100e-12 | 8.55508103e-23 | 9.22676253e-02 |
| -3.37198016e+01 | 3.93112312e-01 | 1.43876363e-11 | 1.03695597e-11 | 1.43314967e-22 | 9.37097004e-02 |
| -3.36745254e+01 | 3.94436300e-01 | 1.73591668e-11 | 1.19323926e-11 | 2.39440468e-22 | 9.51487956e-02 |
| -3.36292491e+01 | 3.94970278e-01 | 2.09286821e-11 | 1.37250117e-11 | 3.98971748e-22 | 9.65841043e-02 |
| -3.35839728e+01 | 3.94711031e-01 | 2.52132289e-11 | 1.57803229e-11 | 6.63017998e-22 | 9.80148127e-02 |
| -3.35386966e+01 | 3.93660120e-01 | 3.03520922e-11 | 1.81358126e-11 | 1.09887192e-21 | 9.94401005e-02 |
| -3.34934203e+01 | 3.91823867e-01 | 3.65108865e-11 | 2.08341662e-11 | 1.81638297e-21 | 1.00859142e-01 |
| -3.34481440e+01 | 3.89213290e-01 | 4.38863743e-11 | 2.39239673e-11 | 2.99437612e-21 | 1.02271109e-01 |
| -3.34028678e+01 | 3.85843995e-01 | 5.27121352e-11 | 2.74604878e-11 | 4.92315903e-21 | 1.03675167e-01 |
| -3.33575915e+01 | 3.81736018e-01 | 6.32652303e-11 | 3.15065803e-11 | 8.07272138e-21 | 1.05070482e-01 |
| -3.33123152e+01 | 3.76913629e-01 | 7.58740311e-11 | 3.61336853e-11 | 1.32018455e-20 | 1.06456218e-01 |
| -3.32670389e+01 | 3.71405091e-01 | 9.09274064e-11 | 4.14229687e-11 | 2.15321757e-20 | 1.07831538e-01 |
| -3.32217627e+01 | 3.65242387e-01 | 1.08885495e-10 | 4.74666034e-11 | 3.50251311e-20 | 1.09195609e-01 |
| -3.31764864e+01 | 3.58460909e-01 | 1.30292325e-10 | 5.43692149e-11 | 5.68211746e-20 | 1.10547597e-01 |
| -3.31312101e+01 | 3.51099119e-01 | 1.55790589e-10 | 6.22495103e-11 | 9.19346506e-20 | 1.11886675e-01 |
| -3.30859339e+01 | 3.43198189e-01 | 1.86138917e-10 | 7.12421124e-11 | 1.48349756e-19 | 1.13212018e-01 |
| -3.30406576e+01 | 3.34801614e-01 | 2.22232068e-10 | 8.14996247e-11 | 2.38744310e-19 | 1.14522808e-01 |
| -3.29953813e+01 | 3.25954821e-01 | 2.65124494e-10 | 9.31949546e-11 | 3.83193212e-19 | 1.15818236e-01 |
| -3.29501051e+01 | 3.16704754e-01 | 3.16057832e-10 | 1.06523926e-10 | 6.13396325e-19 | 1.17097500e-01 |
| -3.29048288e+01 | 3.07099470e-01 | 3.76492944e-10 | 1.21708217e-10 | 9.79271502e-19 | 1.18359808e-01 |
| -3.28595525e+01 | 2.97187719e-01 | 4.48147219e-10 | 1.38998658e-10 | 1.55920654e-18 | 1.19604381e-01 |
| -3.28142762e+01 | 2.87018546e-01 | 5.33037974e-10 | 1.58678939e-10 | 2.47595510e-18 | 1.20830450e-01 |
| -3.27690000e+01 | 2.76640888e-01 | 6.33532902e-10 | 1.81069765e-10 | 3.92121329e-18 | 1.22037264e-01 |
| -3.27237237e+01 | 2.66103196e-01 | 7.52408648e-10 | 2.06533526e-10 | 6.19350870e-18 | 1.23224084e-01 |
| -3.26784474e+01 | 2.55453065e-01 | 8.92918791e-10 | 2.35479526e-10 | 9.75644549e-18 | 1.24390191e-01 |
| -3.26331712e+01 | 2.44736901e-01 | 1.05887264e-09 | 2.68369847e-10 | 1.53279854e-17 | 1.25534881e-01 |
| -3.25878949e+01 | 2.33999593e-01 | 1.25472650e-09 | 3.05725916e-10 | 2.40169094e-17 | 1.26657473e-01 |
| -3.25426186e+01 | 2.23284234e-01 | 1.48568930e-09 | 3.48135862e-10 | 3.75307933e-17 | 1.27757306e-01 |
| -3.24973424e+01 | 2.12631853e-01 | 1.75784468e-09 | 3.96262745e-10 | 5.84920650e-17 | 1.28833742e-01 |
| -3.24520661e+01 | 2.02081193e-01 | 2.07829208e-09 | 4.50853759e-10 | 9.09169272e-17 | 1.29886167e-01 |
| -3.24067898e+01 | 1.91668516e-01 | 2.45530951e-09 | 5.12750530e-10 | 1.40938982e-16 | 1.30913992e-01 |
| -3.23615135e+01 | 1.81427440e-01 | 2.89854127e-09 | 5.82900614e-10 | 2.17899430e-16 | 1.31916658e-01 |
| -3.23162373e+01 | 1.71388814e-01 | 3.41921423e-09 | 6.62370343e-10 | 3.35984810e-16 | 1.32893631e-01 |
| -3.22709610e+01 | 1.61580625e-01 | 4.03038669e-09 | 7.52359168e-10 | 5.16680150e-16 | 1.33844411e-01 |
| -3.22256847e+01 | 1.52027938e-01 | 4.74723465e-09 | 8.54215656e-10 | 7.92432896e-16 | 1.34768525e-01 |
| -3.21804085e+01 | 1.42752865e-01 | 5.58738069e-09 | 9.69455342e-10 | 1.21210935e-15 | 1.35665537e-01 |
| -3.21351322e+01 | 1.33774573e-01 | 6.57127142e-09 | 1.09978062e-09 | 1.84909698e-15 | 1.36535043e-01 |
| -3.20898559e+01 | 1.25109308e-01 | 7.72261046e-09 | 1.24710289e-09 | 2.81330075e-15 | 1.37376677e-01 |
| -3.20445796e+01 | 1.16770457e-01 | 9.06885446e-09 | 1.41356727e-09 | 4.26885320e-15 | 1.38190109e-01 |
| -3.19993034e+01 | 1.08768628e-01 | 1.06417809e-08 | 1.60158005e-09 | 6.46018363e-15 | 1.38975047e-01 |
| -3.19540271e+01 | 1.01111751e-01 | 1.24781378e-08 | 1.81383922e-09 | 9.75028007e-15 | 1.39731240e-01 |
| -3.19087508e+01 | 9.38052018e-02 | 1.46203854e-08 | 2.05336852e-09 | 1.46766826e-14 | 1.40458478e-01 |
| -3.18634746e+01 | 8.68519403e-02 | 1.71175436e-08 | 2.32355513e-09 | 2.20331860e-14 | 1.41156596e-01 |
| -3.18181983e+01 | 8.02526609e-02 | 2.00261584e-08 | 2.62819168e-09 | 3.29887062e-14 | 1.41825468e-01 |
| -3.17729220e+01 | 7.40059556e-02 | 2.34114024e-08 | 2.97152276e-09 | 4.92597099e-14 | 1.42465018e-01 |
| -3.17276458e+01 | 6.81084843e-02 | 2.73483287e-08 | 3.35829667e-09 | 7.33596079e-14 | 1.43075214e-01 |
| -3.16823695e+01 | 6.25551512e-02 | 3.19232967e-08 | 3.79382267e-09 | 1.08958405e-13 | 1.43656071e-01 |
| -3.16370932e+01 | 5.73392832e-02 | 3.72355914e-08 | 4.28403458e-09 | 1.61399825e-13 | 1.44207655e-01 |
| -3.15918169e+01 | 5.24528107e-02 | 4.33992634e-08 | 4.83556116e-09 | 2.38442664e-13 | 1.44730079e-01 |
| -3.15465407e+01 | 4.78864450e-02 | 5.05452142e-08 | 5.45580405e-09 | 3.51320471e-13 | 1.45223509e-01 |
| -3.15012644e+01 | 4.36298542e-02 | 5.88235598e-08 | 6.15302414e-09 | 5.16251745e-13 | 1.45688160e-01 |
| -3.14559881e+01 | 3.96718330e-02 | 6.84063070e-08 | 6.93643700e-09 | 7.56585813e-13 | 1.46124302e-01 |
| -3.14107119e+01 | 3.60004661e-02 | 7.94903789e-08 | 7.81631844e-09 | 1.10584291e-12 | 1.46532257e-01 |
| -3.13654356e+01 | 3.26032836e-02 | 9.23010347e-08 | 8.80412124e-09 | 1.61200828e-12 | 1.46912401e-01 |
| -3.13201593e+01 | 2.94674082e-02 | 1.07095729e-07 | 9.91260399e-09 | 2.34357947e-12 | 1.47265164e-01 |
| -3.12748831e+01 | 2.65796918e-02 | 1.24168465e-07 | 1.11559734e-08 | 3.39805719e-12 | 1.47591032e-01 |
| -3.12296068e+01 | 2.39268415e-02 | 1.43854700e-07 | 1.25500413e-08 | 4.91383160e-12 | 1.47890547e-01 |
| -3.11843305e+01 | 2.14955359e-02 | 1.66536862e-07 | 1.41123978e-08 | 7.08677163e-12 | 1.48164304e-01 |
| -3.11390542e+01 | 1.92725287e-02 | 1.92650561e-07 | 1.58626024e-08 | 1.01933091e-11 | 1.48412959e-01 |
| -3.10937780e+01 | 1.72447427e-02 | 2.22691561e-07 | 1.78223939e-08 | 1.46224630e-11 | 1.48637221e-01 |
| -3.10485017e+01 | 1.53993510e-02 | 2.57223605e-07 | 2.00159225e-08 | 2.09201337e-11 | 1.48837856e-01 |
| -3.10032254e+01 | 1.37238487e-02 | 2.96887192e-07 | 2.24700042e-08 | 2.98501807e-11 | 1.49015686e-01 |
| -3.09579492e+01 | 1.22061131e-02 | 3.42409404e-07 | 2.52144017e-08 | 4.24783909e-11 | 1.49171590e-01 |
| -3.09126729e+01 | 1.08344542e-02 | 3.94614905e-07 | 2.82821326e-08 | 6.02875640e-11 | 1.49306504e-01 |
| -3.08673966e+01 | 9.59765537e-03 | 4.54438237e-07 | 3.17098079e-08 | 8.53347654e-11 | 1.49421416e-01 |
| -3.08221204e+01 | 8.48500514e-03 | 5.22937549e-07 | 3.55380047e-08 | 1.20465544e-10 | 1.49517372e-01 |
| -3.07768441e+01 | 7.48632063e-03 | 6.01309920e-07 | 3.98116743e-08 | 1.69604855e-10 | 1.49595471e-01 |
| -3.07315678e+01 | 6.59196320e-03 | 6.90908426e-07 | 4.45805903e-08 | 2.38150938e-10 | 1.49656866e-01 |
| -3.06862915e+01 | 5.79284718e-03 | 7.93261159e-07 | 4.98998406e-08 | 3.33506958e-10 | 1.49702761e-01 |
| -3.06410153e+01 | 5.08044247e-03 | 9.10092365e-07 | 5.58303659e-08 | 4.65796356e-10 | 1.49734413e-01 |
| -3.05957390e+01 | 4.44677145e-03 | 1.04334594e-06 | 6.24395496e-08 | 6.48822435e-10 | 1.49753127e-01 |
| -3.05504627e+01 | 3.88440123e-03 | 1.19521153e-06 | 6.98018641e-08 | 9.01351561e-10 | 1.49760258e-01 |
| -3.05051865e+01 | 3.38643165e-03 | 1.36815340e-06 | 7.79995777e-08 | 1.24882377e-09 | 1.49757207e-01 |
| -3.04599102e+01 | 2.94647984e-03 | 1.56494253e-06 | 8.71235280e-08 | 1.72562603e-09 | 1.49745421e-01 |
| -3.04146339e+01 | 2.55866195e-03 | 1.78869204e-06 | 9.72739669e-08 | 2.37810373e-09 | 1.49726390e-01 |
| -3.03693576e+01 | 2.21757252e-03 | 2.04289636e-06 | 1.08561484e-07 | 3.26853764e-09 | 1.49701643e-01 |
| -3.03240814e+01 | 1.91826215e-03 | 2.33147452e-06 | 1.21108016e-07 | 4.48037919e-09 | 1.49672751e-01 |
| -3.02788051e+01 | 1.65621382e-03 | 2.65881790e-06 | 1.35047944e-07 | 6.12512050e-09 | 1.49641319e-01 |
| -3.02335288e+01 | 1.42731850e-03 | 3.02984279e-06 | 1.50529299e-07 | 8.35128081e-09 | 1.49608986e-01 |
| -3.01882526e+01 | 1.22785015e-03 | 3.45004830e-06 | 1.67715063e-07 | 1.13561239e-08 | 1.49577424e-01 |
| -3.01429763e+01 | 1.05444075e-03 | 3.92558002e-06 | 1.86784603e-07 | 1.54008873e-08 | 1.49548330e-01 |
| -3.00977000e+01 | 9.04055481e-04 | 4.46329996e-06 | 2.07935216e-07 | 2.08305121e-08 | 1.49523427e-01 |
| -3.00524238e+01 | 7.73968322e-04 | 5.07086320e-06 | 2.31383825e-07 | 2.80991212e-08 | 1.49504461e-01 |
| -3.00071475e+01 | 6.61738355e-04 | 5.75680203e-06 | 2.57368809e-07 | 3.78028124e-08 | 1.49493194e-01 |
| -2.99618712e+01 | 5.65186883e-04 | 6.53061790e-06 | 2.86152012e-07 | 5.07217315e-08 | 1.49491403e-01 |
| -2.99165949e+01 | 4.82375527e-04 | 7.40288212e-06 | 3.18020902e-07 | 6.78738703e-08 | 1.49500876e-01 |
| -2.98713187e+01 | 4.11585407e-04 | 8.38534573e-06 | 3.53290938e-07 | 9.05836348e-08 | 1.49523407e-01 |
| -2.98260424e+01 | 3.51297477e-04 | 9.49105943e-06 | 3.92308125e-07 | 1.20568944e-07 | 1.49560794e-01 |
| -2.97807661e+01 | 3.00174071e-04 | 1.07345042e-05 | 4.35451788e-07 | 1.60051502e-07 | 1.49614832e-01 |
| -2.97354899e+01 | 2.57041689e-04 | 1.21317338e-05 | 4.83137587e-07 | 2.11895942e-07 | 1.49687309e-01 |
| -2.96902136e+01 | 2.20875026e-04 | 1.37005288e-05 | 5.35820772e-07 | 2.79784794e-07 | 1.49780005e-01 |
| -2.96449373e+01 | 1.90782239e-04 | 1.54605653e-05 | 5.93999715e-07 | 3.68437782e-07 | 1.49894683e-01 |
| -2.95996611e+01 | 1.65991438e-04 | 1.74335965e-05 | 6.58219735e-07 | 4.83885710e-07 | 1.50033086e-01 |
| -2.95543848e+01 | 1.45838349e-04 | 1.96436500e-05 | 7.29077228e-07 | 6.33811361e-07 | 1.50196933e-01 |
| -2.95091085e+01 | 1.29755126e-04 | 2.21172419e-05 | 8.07224137e-07 | 8.27972337e-07 | 1.50387912e-01 |
| -2.94638322e+01 | 1.17260252e-04 | 2.48836066e-05 | 8.93372782e-07 | 1.07872370e-06 | 1.50607676e-01 |
| -2.94185560e+01 | 1.07949479e-04 | 2.79749465e-05 | 9.88301071e-07 | 1.40166167e-06 | 1.50857840e-01 |
| -2.93732797e+01 | 1.01487742e-04 | 3.14267003e-05 | 1.09285813e-06 | 1.81641365e-06 | 1.51139971e-01 |
| -2.93280034e+01 | 9.76019988e-05 | 3.52778316e-05 | 1.20797036e-06 | 2.34760434e-06 | 1.51455586e-01 |
| -2.92827272e+01 | 9.60749260e-05 | 3.95711399e-05 | 1.33464801e-06 | 3.02603283e-06 | 1.51806149e-01 |
| -2.92374509e+01 | 9.67394151e-05 | 4.43535943e-05 | 1.47399218e-06 | 3.89010167e-06 | 1.52193060e-01 |
| -2.91921746e+01 | 9.94738085e-05 | 4.96766908e-05 | 1.62720243e-06 | 4.98754529e-06 | 1.52617653e-01 |
| -2.91468984e+01 | 1.04197820e-04 | 5.55968359e-05 | 1.79558498e-06 | 6.37751279e-06 | 1.53081192e-01 |
| -2.91016221e+01 | 1.10869081e-04 | 6.21757560e-05 | 1.98056142e-06 | 8.13306810e-06 | 1.53584863e-01 |
| -2.90563458e+01 | 1.19480269e-04 | 6.94809348e-05 | 2.18367819e-06 | 1.03441799e-05 | 1.54129769e-01 |
| -2.90110695e+01 | 1.30056761e-04 | 7.75860802e-05 | 2.40661672e-06 | 1.31212831e-05 | 1.54716929e-01 |
| -2.89657933e+01 | 1.42654765e-04 | 8.65716209e-05 | 2.65120430e-06 | 1.65995047e-05 | 1.55347266e-01 |
| -2.89205170e+01 | 1.57359902e-04 | 9.65252349e-05 | 2.91942573e-06 | 2.09436581e-05 | 1.56021610e-01 |
| -2.88752407e+01 | 1.74286179e-04 | 1.07542410e-04 | 3.21343589e-06 | 2.63541209e-05 | 1.56740685e-01 |
| -2.88299645e+01 | 1.93575333e-04 | 1.19727039e-04 | 3.53557309e-06 | 3.30737251e-05 | 1.57505112e-01 |
| -2.87846882e+01 | 2.15396508e-04 | 1.33192049e-04 | 3.88837347e-06 | 4.13957997e-05 | 1.58315399e-01 |
| -2.87394119e+01 | 2.39946225e-04 | 1.48060066e-04 | 4.27458635e-06 | 5.16735175e-05 | 1.59171940e-01 |
| -2.86941356e+01 | 2.67448641e-04 | 1.64464116e-04 | 4.69719066e-06 | 6.43307122e-05 | 1.60075007e-01 |
| -2.86488594e+01 | 2.98156051e-04 | 1.82548368e-04 | 5.15941255e-06 | 7.98743392e-05 | 1.61024753e-01 |
| -2.86035831e+01 | 3.32349614e-04 | 2.02468904e-04 | 5.66474407e-06 | 9.89087656e-05 | 1.62021200e-01 |
| -2.85583068e+01 | 3.70340295e-04 | 2.24394542e-04 | 6.21696329e-06 | 1.22152081e-04 | 1.63064243e-01 |
| -2.85130306e+01 | 4.12469987e-04 | 2.48507686e-04 | 6.82015561e-06 | 1.50454625e-04 | 1.64153643e-01 |
| -2.84677543e+01 | 4.59112817e-04 | 2.75005224e-04 | 7.47873658e-06 | 1.84819930e-04 | 1.65289023e-01 |
| -2.84224780e+01 | 5.10676591e-04 | 3.04099454e-04 | 8.19747614e-06 | 2.26428267e-04 | 1.66469869e-01 |
| -2.83772018e+01 | 5.67604392e-04 | 3.36019064e-04 | 8.98152446e-06 | 2.76662993e-04 | 1.67695528e-01 |
| -2.83319255e+01 | 6.30376301e-04 | 3.71010136e-04 | 9.83643949e-06 | 3.37139845e-04 | 1.68965202e-01 |
| -2.82866492e+01 | 6.99511227e-04 | 4.09337197e-04 | 1.07682161e-05 | 4.09739356e-04 | 1.70277951e-01 |
| -2.82413729e+01 | 7.75568841e-04 | 4.51284304e-04 | 1.17833174e-05 | 4.96642478e-04 | 1.71632689e-01 |
| -2.81960967e+01 | 8.59151595e-04 | 4.97156161e-04 | 1.28887072e-05 | 6.00369510e-04 | 1.73028187e-01 |
| -2.81508204e+01 | 9.50906810e-04 | 5.47279275e-04 | 1.40918857e-05 | 7.23822335e-04 | 1.74463069e-01 |
| -2.81055441e+01 | 1.05152883e-03 | 6.02003144e-04 | 1.54009261e-05 | 8.70329925e-04 | 1.75935813e-01 |
| -2.80602679e+01 | 1.16176122e-03 | 6.61701464e-04 | 1.68245142e-05 | 1.04369700e-03 | 1.77444755e-01 |
| -2.80149916e+01 | 1.28239898e-03 | 7.26773381e-04 | 1.83719901e-05 | 1.24825566e-03 | 1.78988086e-01 |
| -2.79697153e+01 | 1.41429080e-03 | 7.97644746e-04 | 2.00533920e-05 | 1.48891955e-03 | 1.80563855e-01 |
| -2.79244391e+01 | 1.55834132e-03 | 8.74769405e-04 | 2.18795031e-05 | 1.77124040e-03 | 1.82169973e-01 |
| -2.78791628e+01 | 1.71551331e-03 | 9.58630498e-04 | 2.38619009e-05 | 2.10146601e-03 | 1.83804212e-01 |
| -2.78338865e+01 | 1.88682991e-03 | 1.04974177e-03 | 2.60130091e-05 | 2.48659934e-03 | 1.85464211e-01 |
| -2.77886102e+01 | 2.07337674e-03 | 1.14864888e-03 | 2.83461526e-05 | 2.93445764e-03 | 1.87147477e-01 |
| -2.77433340e+01 | 2.27630399e-03 | 1.25593074e-03 | 3.08756151e-05 | 3.45373061e-03 | 1.88851392e-01 |
| -2.76980577e+01 | 2.49682838e-03 | 1.37220079e-03 | 3.36167008e-05 | 4.05403654e-03 | 1.90573213e-01 |
| -2.76527814e+01 | 2.73623501e-03 | 1.49810834e-03 | 3.65857978e-05 | 4.74597496e-03 | 1.92310083e-01 |
| -2.76075052e+01 | 2.99587909e-03 | 1.63433980e-03 | 3.98004464e-05 | 5.54117431e-03 | 1.94059028e-01 |
| -2.75622289e+01 | 3.27718752e-03 | 1.78161998e-03 | 4.32794096e-05 | 6.45233290e-03 | 1.95816971e-01 |
| -2.75169526e+01 | 3.58166021e-03 | 1.94071324e-03 | 4.70427482e-05 | 7.49325142e-03 | 1.97580733e-01 |
| -2.74716764e+01 | 3.91087127e-03 | 2.11242474e-03 | 5.11118985e-05 | 8.67885491e-03 | 1.99347040e-01 |
| -2.74264001e+01 | 4.26646991e-03 | 2.29760147e-03 | 5.55097552e-05 | 1.00252021e-02 | 2.01112533e-01 |
| -2.73811238e+01 | 4.65018108e-03 | 2.49713336e-03 | 6.02607571e-05 | 1.15494800e-02 | 2.02873772e-01 |
| -2.73358475e+01 | 5.06380584e-03 | 2.71195421e-03 | 6.53909770e-05 | 1.32699812e-02 | 2.04627245e-01 |
| -2.72905713e+01 | 5.50922131e-03 | 2.94304259e-03 | 7.09282167e-05 | 1.52060625e-02 | 2.06369376e-01 |
| -2.72452950e+01 | 5.98838041e-03 | 3.19142265e-03 | 7.69021048e-05 | 1.73780810e-02 | 2.08096535e-01 |
| -2.72000187e+01 | 6.50331108e-03 | 3.45816474e-03 | 8.33442004e-05 | 1.98073078e-02 | 2.09805043e-01 |
| -2.71547425e+01 | 7.05611514e-03 | 3.74438600e-03 | 9.02880999e-05 | 2.25158148e-02 | 2.11491184e-01 |
| -2.71094662e+01 | 7.64896669e-03 | 4.05125078e-03 | 9.77695496e-05 | 2.55263353e-02 | 2.13151213e-01 |
| -2.70641899e+01 | 8.28411005e-03 | 4.37997088e-03 | 1.05826562e-04 | 2.88620953e-02 | 2.14781366e-01 |
| -2.70189136e+01 | 8.96385718e-03 | 4.73180565e-03 | 1.14499537e-04 | 3.25466151e-02 | 2.16377870e-01 |
| -2.69736374e+01 | 9.69058455e-03 | 5.10806192e-03 | 1.23831390e-04 | 3.66034806e-02 | 2.17936951e-01 |
| -2.69283611e+01 | 1.04667295e-02 | 5.51009375e-03 | 1.33867679e-04 | 4.10560842e-02 | 2.19454846e-01 |
| -2.68830848e+01 | 1.12947858e-02 | 5.93930191e-03 | 1.44656746e-04 | 4.59273356e-02 | 2.20927812e-01 |
| -2.68378086e+01 | 1.21772992e-02 | 6.39713325e-03 | 1.56249855e-04 | 5.12393441e-02 | 2.22352134e-01 |
| -2.67925323e+01 | 1.31168615e-02 | 6.88507970e-03 | 1.68701337e-04 | 5.70130740e-02 | 2.23724141e-01 |
| -2.67472560e+01 | 1.41161045e-02 | 7.40467713e-03 | 1.82068745e-04 | 6.32679756e-02 | 2.25040210e-01 |
| -2.67019798e+01 | 1.51776933e-02 | 7.95750391e-03 | 1.96413007e-04 | 7.00215957e-02 | 2.26296779e-01 |
| -2.66567035e+01 | 1.63043188e-02 | 8.54517921e-03 | 2.11798588e-04 | 7.72891718e-02 | 2.27490356e-01 |
| -2.66114272e+01 | 1.74986893e-02 | 9.16936096e-03 | 2.28293659e-04 | 8.50832143e-02 | 2.28617529e-01 |
| -2.65661509e+01 | 1.87635219e-02 | 9.83174359e-03 | 2.45970265e-04 | 9.34130835e-02 | 2.29674978e-01 |
| -2.65208747e+01 | 2.01015327e-02 | 1.05340554e-02 | 2.64904503e-04 | 1.02284567e-01 | 2.30659480e-01 |
| -2.64755984e+01 | 2.15154267e-02 | 1.12780556e-02 | 2.85176704e-04 | 1.11699467e-01 | 2.31567922e-01 |
| -2.64303221e+01 | 2.30078868e-02 | 1.20655312e-02 | 3.06871615e-04 | 1.21655200e-01 | 2.32397309e-01 |
| -2.63850459e+01 | 2.45815620e-02 | 1.28982930e-02 | 3.30078598e-04 | 1.32144422e-01 | 2.33144772e-01 |
| -2.63397696e+01 | 2.62390554e-02 | 1.37781724e-02 | 3.54891816e-04 | 1.43154689e-01 | 2.33807579e-01 |
| -2.62944933e+01 | 2.79829112e-02 | 1.47070161e-02 | 3.81410438e-04 | 1.54668156e-01 | 2.34383138e-01 |
| -2.62492171e+01 | 2.98156010e-02 | 1.56866823e-02 | 4.09738841e-04 | 1.66661321e-01 | 2.34869010e-01 |
| -2.62039408e+01 | 3.17395101e-02 | 1.67190353e-02 | 4.39986821e-04 | 1.79104838e-01 | 2.35262915e-01 |
| -2.61586645e+01 | 3.37569224e-02 | 1.78059401e-02 | 4.72269797e-04 | 1.91963386e-01 | 2.35562735e-01 |
| -2.61133882e+01 | 3.58700059e-02 | 1.89492568e-02 | 5.06709036e-04 | 2.05195612e-01 | 2.35766527e-01 |
| -2.60681120e+01 | 3.80807969e-02 | 2.01508345e-02 | 5.43431860e-04 | 2.18754160e-01 | 2.35872522e-01 |
| -2.60228357e+01 | 4.03911841e-02 | 2.14125046e-02 | 5.82571877e-04 | 2.32585780e-01 | 2.35879136e-01 |
| -2.59775594e+01 | 4.28028924e-02 | 2.27360744e-02 | 6.24269197e-04 | 2.46631520e-01 | 2.35784973e-01 |
| -2.59322832e+01 | 4.53174670e-02 | 2.41233198e-02 | 6.68670662e-04 | 2.60827025e-01 | 2.35588826e-01 |
| -2.58870069e+01 | 4.79362562e-02 | 2.55759779e-02 | 7.15930069e-04 | 2.75102907e-01 | 2.35289686e-01 |
| -2.58417306e+01 | 5.06603955e-02 | 2.70957390e-02 | 7.66208400e-04 | 2.89385226e-01 | 2.34886743e-01 |
| -2.57964544e+01 | 5.34907903e-02 | 2.86842391e-02 | 8.19674051e-04 | 3.03596050e-01 | 2.34379387e-01 |
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| -2.57059018e+01 | 5.94727228e-02 | 3.20736762e-02 | 9.36879327e-04 | 3.31475469e-01 | 2.33050015e-01 |
| -2.56606255e+01 | 6.26247767e-02 | 3.38775358e-02 | 1.00099486e-03 | 3.44974433e-01 | 2.32227801e-01 |
| -2.56153493e+01 | 6.58840875e-02 | 3.57559619e-02 | 1.06904999e-03 | 3.58064290e-01 | 2.31300779e-01 |
| -2.55700730e+01 | 6.92501721e-02 | 3.77101880e-02 | 1.14125356e-03 | 3.70658271e-01 | 2.30269363e-01 |
| -2.55247967e+01 | 7.27222245e-02 | 3.97413403e-02 | 1.21782323e-03 | 3.82670484e-01 | 2.29134172e-01 |
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| -2.52984154e+01 | 9.16195792e-02 | 5.10816917e-02 | 1.67441985e-03 | 4.31181470e-01 | 2.21937213e-01 |
| -2.52531391e+01 | 9.56908583e-02 | 5.35908400e-02 | 1.78227329e-03 | 4.38069349e-01 | 2.20203473e-01 |
| -2.52078628e+01 | 9.98524174e-02 | 5.61809962e-02 | 1.89627888e-03 | 4.43878624e-01 | 2.18375774e-01 |
| -2.51625866e+01 | 1.04100471e-01 | 5.88520897e-02 | 2.01673153e-03 | 4.48563756e-01 | 2.16456256e-01 |
| -2.51173103e+01 | 1.08430830e-01 | 6.16038593e-02 | 2.14393660e-03 | 4.52087723e-01 | 2.14447225e-01 |
| -2.50720340e+01 | 1.12838900e-01 | 6.44358455e-02 | 2.27821004e-03 | 4.54422505e-01 | 2.12351151e-01 |
| -2.50267578e+01 | 1.17319684e-01 | 6.73473828e-02 | 2.41987848e-03 | 4.55549458e-01 | 2.10170657e-01 |
| -2.49814815e+01 | 1.21867780e-01 | 7.03375918e-02 | 2.56927933e-03 | 4.55459560e-01 | 2.07908515e-01 |
| -2.49362052e+01 | 1.26477389e-01 | 7.34053725e-02 | 2.72676092e-03 | 4.54153531e-01 | 2.05567635e-01 |
| -2.48909289e+01 | 1.31142320e-01 | 7.65493977e-02 | 2.89268251e-03 | 4.51641824e-01 | 2.03151059e-01 |
| -2.48456527e+01 | 1.35855995e-01 | 7.97681077e-02 | 3.06741439e-03 | 4.47944486e-01 | 2.00661954e-01 |
| -2.48003764e+01 | 1.40611464e-01 | 8.30597044e-02 | 3.25133788e-03 | 4.43090891e-01 | 1.98103600e-01 |
| -2.47551001e+01 | 1.45401413e-01 | 8.64221472e-02 | 3.44484533e-03 | 4.37119352e-01 | 1.95479384e-01 |
| -2.47098239e+01 | 1.50218182e-01 | 8.98531493e-02 | 3.64834016e-03 | 4.30076616e-01 | 1.92792790e-01 |
| -2.46645476e+01 | 1.55053779e-01 | 9.33501746e-02 | 3.86223674e-03 | 4.22017258e-01 | 1.90047389e-01 |
| -2.46192713e+01 | 1.59899897e-01 | 9.69104356e-02 | 4.08696041e-03 | 4.13002973e-01 | 1.87246830e-01 |
| -2.45739951e+01 | 1.64747938e-01 | 1.00530892e-01 | 4.32294730e-03 | 4.03101792e-01 | 1.84394834e-01 |
| -2.45287188e+01 | 1.69589035e-01 | 1.04208251e-01 | 4.57064428e-03 | 3.92387230e-01 | 1.81495177e-01 |
| -2.44834425e+01 | 1.74414074e-01 | 1.07938967e-01 | 4.83050879e-03 | 3.80937376e-01 | 1.78551688e-01 |
| -2.44381662e+01 | 1.79213723e-01 | 1.11719244e-01 | 5.10300863e-03 | 3.68833951e-01 | 1.75568236e-01 |
| -2.43928900e+01 | 1.83978457e-01 | 1.15545038e-01 | 5.38862175e-03 | 3.56161344e-01 | 1.72548721e-01 |
| -2.43476137e+01 | 1.88698592e-01 | 1.19412060e-01 | 5.68783603e-03 | 3.43005636e-01 | 1.69497064e-01 |
| -2.43023374e+01 | 1.93364312e-01 | 1.23315782e-01 | 6.00114898e-03 | 3.29453645e-01 | 1.66417199e-01 |
| -2.42570612e+01 | 1.97965706e-01 | 1.27251442e-01 | 6.32906740e-03 | 3.15591982e-01 | 1.63313062e-01 |
| -2.42117849e+01 | 2.02492797e-01 | 1.31214051e-01 | 6.67210702e-03 | 3.01506161e-01 | 1.60188585e-01 |
| -2.41665086e+01 | 2.06935582e-01 | 1.35198400e-01 | 7.03079215e-03 | 2.87279744e-01 | 1.57047684e-01 |
| -2.41212324e+01 | 2.11284065e-01 | 1.39199073e-01 | 7.40565516e-03 | 2.72993561e-01 | 1.53894253e-01 |
| -2.40759561e+01 | 2.15528293e-01 | 1.43210451e-01 | 7.79723608e-03 | 2.58724996e-01 | 1.50732153e-01 |
| -2.40306798e+01 | 2.19658398e-01 | 1.47226729e-01 | 8.20608203e-03 | 2.44547348e-01 | 1.47565206e-01 |
| -2.39854035e+01 | 2.23664631e-01 | 1.51241924e-01 | 8.63274664e-03 | 2.30529289e-01 | 1.44397188e-01 |
| -2.39401273e+01 | 2.27537398e-01 | 1.55249891e-01 | 9.07778951e-03 | 2.16734400e-01 | 1.41231818e-01 |
| -2.38948510e+01 | 2.31267305e-01 | 1.59244336e-01 | 9.54177547e-03 | 2.03220807e-01 | 1.38072754e-01 |
| -2.38495747e+01 | 2.34845190e-01 | 1.63218831e-01 | 1.00252740e-02 | 1.90040901e-01 | 1.34923588e-01 |
| -2.38042985e+01 | 2.38262160e-01 | 1.67166832e-01 | 1.05288582e-02 | 1.77241155e-01 | 1.31787832e-01 |
| -2.37590222e+01 | 2.41509632e-01 | 1.71081694e-01 | 1.10531045e-02 | 1.64862033e-01 | 1.28668923e-01 |
| -2.37137459e+01 | 2.44579366e-01 | 1.74956689e-01 | 1.15985914e-02 | 1.52937967e-01 | 1.25570205e-01 |
| -2.36684696e+01 | 2.47463499e-01 | 1.78785026e-01 | 1.21658985e-02 | 1.41497433e-01 | 1.22494937e-01 |
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| -2.35326408e+01 | 2.54930040e-01 | 1.89921613e-01 | 1.40045400e-02 | 1.10275697e-01 | 1.13440906e-01 |
| -2.34873646e+01 | 2.57001853e-01 | 1.93494800e-01 | 1.46649193e-02 | 1.00940952e-01 | 1.10489997e-01 |
| -2.34420883e+01 | 2.58855545e-01 | 1.96987101e-01 | 1.53500035e-02 | 9.21496241e-02 | 1.07577288e-01 |
| -2.33968120e+01 | 2.60486168e-01 | 2.00391759e-01 | 1.60603591e-02 | 8.38992974e-02 | 1.04705399e-01 |
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| -2.33062595e+01 | 2.63061313e-01 | 2.06911551e-01 | 1.75591185e-02 | 6.89927713e-02 | 9.90939828e-02 |
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| -2.32157069e+01 | 2.64699553e-01 | 2.13002123e-01 | 1.91655839e-02 | 5.61310538e-02 | 9.36743625e-02 |
| -2.31704307e+01 | 2.65161388e-01 | 2.15870800e-01 | 2.00105344e-02 | 5.04267381e-02 | 9.10417686e-02 |
| -2.31251544e+01 | 2.65383146e-01 | 2.18613738e-01 | 2.08839809e-02 | 4.51811354e-02 | 8.84632337e-02 |
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| -2.30346019e+01 | 2.65104667e-01 | 2.23699641e-01 | 2.27183302e-02 | 3.59803534e-02 | 8.34753625e-02 |
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| -2.27176680e+01 | 2.56690478e-01 | 2.36777529e-01 | 3.01032530e-02 | 1.49059562e-02 | 6.79446832e-02 |
| -2.26723917e+01 | 2.54584862e-01 | 2.37990616e-01 | 3.12858347e-02 | 1.30029518e-02 | 6.59856142e-02 |
| -2.26271154e+01 | 2.52267540e-01 | 2.39030192e-01 | 3.25012479e-02 | 1.13126057e-02 | 6.40939116e-02 |
| -2.25818392e+01 | 2.49744621e-01 | 2.39893935e-01 | 3.37497295e-02 | 9.81571486e-03 | 6.22701457e-02 |
| -2.25365629e+01 | 2.47022715e-01 | 2.40579909e-01 | 3.50314835e-02 | 8.49414756e-03 | 6.05147933e-02 |
| -2.24912866e+01 | 2.44108901e-01 | 2.41086573e-01 | 3.63466789e-02 | 7.33088241e-03 | 5.88282419e-02 |
| -2.24460104e+01 | 2.41010695e-01 | 2.41412788e-01 | 3.76954481e-02 | 6.31002805e-03 | 5.72107936e-02 |
| -2.24007341e+01 | 2.37736023e-01 | 2.41557818e-01 | 3.90778856e-02 | 5.41682633e-03 | 5.56626689e-02 |
| -2.23554578e+01 | 2.34293180e-01 | 2.41521338e-01 | 4.04940465e-02 | 4.63764091e-03 | 5.41840108e-02 |
| -2.23101815e+01 | 2.30690801e-01 | 2.41303429e-01 | 4.19439443e-02 | 3.95993365e-03 | 5.27748897e-02 |
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| -2.22196290e+01 | 2.23043446e-01 | 2.40325696e-01 | 4.49447909e-02 | 2.86408067e-03 | 5.01652002e-02 |
| -2.21743527e+01 | 2.19017101e-01 | 2.39568071e-01 | 4.64955479e-02 | 2.42600556e-03 | 4.89644463e-02 |
| -2.21290765e+01 | 2.14868407e-01 | 2.38633407e-01 | 4.80796555e-02 | 2.04944809e-03 | 4.78328676e-02 |
| -2.20838002e+01 | 2.10607133e-01 | 2.37523798e-01 | 4.96968996e-02 | 1.72671491e-03 | 4.67702352e-02 |
| -2.20385239e+01 | 2.06243165e-01 | 2.36241720e-01 | 5.13470168e-02 | 1.45091823e-03 | 4.57762738e-02 |
| -2.19932476e+01 | 2.01786465e-01 | 2.34790025e-01 | 5.30296925e-02 | 1.21591670e-03 | 4.48506661e-02 |
| -2.19479714e+01 | 1.97247031e-01 | 2.33171931e-01 | 5.47445603e-02 | 1.01625640e-03 | 4.39930574e-02 |
| -2.19026951e+01 | 1.92634865e-01 | 2.31391007e-01 | 5.64912009e-02 | 8.47113003e-04 | 4.32030595e-02 |
| -2.18574188e+01 | 1.87959936e-01 | 2.29451163e-01 | 5.82691408e-02 | 7.04235620e-04 | 4.24802556e-02 |
| -2.18121426e+01 | 1.83232143e-01 | 2.27356633e-01 | 6.00778514e-02 | 5.83892923e-04 | 4.18242042e-02 |
| -2.17668663e+01 | 1.78461282e-01 | 2.25111963e-01 | 6.19167486e-02 | 4.82821967e-04 | 4.12344432e-02 |
| -2.17215900e+01 | 1.73657016e-01 | 2.22721992e-01 | 6.37851916e-02 | 3.98179975e-04 | 4.07104941e-02 |
| -2.16763138e+01 | 1.68828839e-01 | 2.20191834e-01 | 6.56824823e-02 | 3.27499313e-04 | 4.02518661e-02 |
| -2.16310375e+01 | 1.63986053e-01 | 2.17526862e-01 | 6.76078652e-02 | 2.68645739e-04 | 3.98580597e-02 |
| -2.15857612e+01 | 1.59137733e-01 | 2.14732688e-01 | 6.95605263e-02 | 2.19779968e-04 | 3.95285706e-02 |
| -2.15404849e+01 | 1.54292707e-01 | 2.11815144e-01 | 7.15395933e-02 | 1.79322522e-04 | 3.92628932e-02 |
| -2.14952087e+01 | 1.49459528e-01 | 2.08780260e-01 | 7.35441354e-02 | 1.45921792e-04 | 3.90605244e-02 |
| -2.14499324e+01 | 1.44646454e-01 | 2.05634244e-01 | 7.55731628e-02 | 1.18425181e-04 | 3.89209667e-02 |
| -2.14046561e+01 | 1.39861426e-01 | 2.02383464e-01 | 7.76256270e-02 | 9.58531845e-05 | 3.88437313e-02 |
| -2.13593799e+01 | 1.35112051e-01 | 1.99034422e-01 | 7.97004210e-02 | 7.73762393e-05 | 3.88283417e-02 |
| -2.13141036e+01 | 1.30405588e-01 | 1.95593734e-01 | 8.17963796e-02 | 6.22941516e-05 | 3.88743362e-02 |
| -2.12688273e+01 | 1.25748928e-01 | 1.92068110e-01 | 8.39122796e-02 | 5.00179073e-05 | 3.89812708e-02 |
| -2.12235511e+01 | 1.21148588e-01 | 1.88464331e-01 | 8.60468406e-02 | 4.00536726e-05 | 3.91487221e-02 |
| -2.11782748e+01 | 1.16610700e-01 | 1.84789229e-01 | 8.81987256e-02 | 3.19887858e-05 | 3.93762893e-02 |
| -2.11329985e+01 | 1.12140999e-01 | 1.81049662e-01 | 9.03665417e-02 | 2.54795499e-05 | 3.96635974e-02 |
| -2.10877222e+01 | 1.07744824e-01 | 1.77252498e-01 | 9.25488414e-02 | 2.02406443e-05 | 4.00102986e-02 |
| -2.10424460e+01 | 1.03427110e-01 | 1.73404590e-01 | 9.47441235e-02 | 1.60359797e-05 | 4.04160747e-02 |
| -2.09971697e+01 | 9.91923865e-02 | 1.69512760e-01 | 9.69508341e-02 | 1.26708354e-05 | 4.08806391e-02 |
| -2.09518934e+01 | 9.50447790e-02 | 1.65583775e-01 | 9.91673685e-02 | 9.98512681e-06 | 4.14037386e-02 |
| -2.09066172e+01 | 9.09880103e-02 | 1.61624333e-01 | 1.01392072e-01 | 7.84766589e-06 | 4.19851548e-02 |
| -2.08613409e+01 | 8.70254038e-02 | 1.57641040e-01 | 1.03623243e-01 | 6.15128728e-06 | 4.26247059e-02 |
| -2.08160646e+01 | 8.31598894e-02 | 1.53640395e-01 | 1.05859134e-01 | 4.80872676e-06 | 4.33222479e-02 |
| -2.07707884e+01 | 7.93940096e-02 | 1.49628775e-01 | 1.08097951e-01 | 3.74914964e-06 | 4.40776759e-02 |
| -2.07255121e+01 | 7.57299282e-02 | 1.45612415e-01 | 1.10337861e-01 | 2.91523812e-06 | 4.48909252e-02 |
| -2.06802358e+01 | 7.21694394e-02 | 1.41597397e-01 | 1.12576989e-01 | 2.26075697e-06 | 4.57619722e-02 |
| -2.06349595e+01 | 6.87139786e-02 | 1.37589634e-01 | 1.14813424e-01 | 1.74852686e-06 | 4.66908355e-02 |
| -2.05896833e+01 | 6.53646344e-02 | 1.33594857e-01 | 1.17045220e-01 | 1.34874337e-06 | 4.76775763e-02 |
| -2.05444070e+01 | 6.21221610e-02 | 1.29618605e-01 | 1.19270397e-01 | 1.03758795e-06 | 4.87222993e-02 |
| -2.04991307e+01 | 5.89869922e-02 | 1.25666213e-01 | 1.21486948e-01 | 7.96084385e-07 | 4.98251532e-02 |
| -2.04538545e+01 | 5.59592554e-02 | 1.21742802e-01 | 1.23692837e-01 | 6.09160698e-07 | 5.09863308e-02 |
| -2.04085782e+01 | 5.30387868e-02 | 1.17853270e-01 | 1.25886005e-01 | 4.64882539e-07 | 5.22060698e-02 |
| -2.03633019e+01 | 5.02251469e-02 | 1.14002286e-01 | 1.28064372e-01 | 3.53828807e-07 | 5.34846527e-02 |
| -2.03180256e+01 | 4.75176366e-02 | 1.10194283e-01 | 1.30225840e-01 | 2.68584999e-07 | 5.48224069e-02 |
| -2.02727494e+01 | 4.49153131e-02 | 1.06433452e-01 | 1.32368298e-01 | 2.03333517e-07 | 5.62197052e-02 |
| -2.02274731e+01 | 4.24170065e-02 | 1.02723738e-01 | 1.34489622e-01 | 1.53523536e-07 | 5.76769649e-02 |
| -2.01821968e+01 | 4.00213366e-02 | 9.90688353e-02 | 1.36587682e-01 | 1.15605908e-07 | 5.91946485e-02 |
| -2.01369206e+01 | 3.77267291e-02 | 9.54721892e-02 | 1.38660343e-01 | 8.68210360e-08 | 6.07732632e-02 |
| -2.00916443e+01 | 3.55314324e-02 | 9.19369910e-02 | 1.40705470e-01 | 6.50297099e-08 | 6.24133604e-02 |
| -2.00463680e+01 | 3.34335339e-02 | 8.84661790e-02 | 1.42720928e-01 | 4.85786994e-08 | 6.41155359e-02 |
| -2.00010918e+01 | 3.14309759e-02 | 8.50624397e-02 | 1.44704594e-01 | 3.61943457e-08 | 6.58804290e-02 |
| -1.99558155e+01 | 2.95215715e-02 | 8.17282085e-02 | 1.46654350e-01 | 2.68986770e-08 | 6.77087224e-02 |
| -1.99105392e+01 | 2.77030205e-02 | 7.84656731e-02 | 1.48568096e-01 | 1.99436198e-08 | 6.96011413e-02 |
| -1.98652629e+01 | 2.59729237e-02 | 7.52767759e-02 | 1.50443747e-01 | 1.47597863e-08 | 7.15584536e-02 |
| -1.98199867e+01 | 2.43287979e-02 | 7.21632189e-02 | 1.52279240e-01 | 1.09171205e-08 | 7.35814685e-02 |
| -1.97747104e+01 | 2.27680897e-02 | 6.91264676e-02 | 1.54072539e-01 | 8.09541743e-09 | 7.56710363e-02 |
| -1.97294341e+01 | 2.12881893e-02 | 6.61677572e-02 | 1.55821636e-01 | 6.06347495e-09 | 7.78280476e-02 |
| -1.96841579e+01 | 1.98864428e-02 | 6.32880982e-02 | 1.57524556e-01 | 4.66646301e-09 | 8.00534329e-02 |
| -1.96388816e+01 | 1.85601649e-02 | 6.04882835e-02 | 1.59179358e-01 | 3.82213827e-09 | 8.23481613e-02 |
| -1.95936053e+01 | 1.73066503e-02 | 5.77688948e-02 | 1.60784146e-01 | 3.52796216e-09 | 8.47132404e-02 |
| -1.95483291e+01 | 1.61231847e-02 | 5.51303112e-02 | 1.62337065e-01 | 3.88327470e-09 | 8.71497150e-02 |
| -1.95030528e+01 | 1.50070548e-02 | 5.25727163e-02 | 1.63836306e-01 | 5.13383383e-09 | 8.96586665e-02 |
| -1.94577765e+01 | 1.39555583e-02 | 5.00961072e-02 | 1.65280115e-01 | 7.75085062e-09 | 9.22412122e-02 |
| -1.94125002e+01 | 1.29660123e-02 | 4.77003029e-02 | 1.66666790e-01 | 1.25640171e-08 | 9.48985043e-02 |
| -1.93672240e+01 | 1.20357621e-02 | 4.53849534e-02 | 1.67994687e-01 | 2.09792190e-08 | 9.76317292e-02 |
| -1.93219477e+01 | 1.11621883e-02 | 4.31495487e-02 | 1.69262225e-01 | 3.53284955e-08 | 1.00442106e-01 |
| -1.92766714e+01 | 1.03427137e-02 | 4.09934280e-02 | 1.70467885e-01 | 5.94249657e-08 | 1.03330888e-01 |
| -1.92313952e+01 | 9.57481028e-03 | 3.89157894e-02 | 1.71610218e-01 | 9.94325241e-08 | 1.06299358e-01 |
| -1.91861189e+01 | 8.85600392e-03 | 3.69156991e-02 | 1.72687845e-01 | 1.65214105e-07 | 1.09348830e-01 |
| -1.91408426e+01 | 8.18388025e-03 | 3.49921008e-02 | 1.73699460e-01 | 2.72399946e-07 | 1.12480649e-01 |
| -1.90955664e+01 | 7.55608889e-03 | 3.31438256e-02 | 1.74643836e-01 | 4.45527401e-07 | 1.15696187e-01 |
| -1.90502901e+01 | 6.97034760e-03 | 3.13696006e-02 | 1.75519823e-01 | 7.22757931e-07 | 1.18996846e-01 |
| -1.90050138e+01 | 6.42444583e-03 | 2.96680590e-02 | 1.76326355e-01 | 1.16288938e-06 | 1.22384054e-01 |
| -1.89597375e+01 | 5.91624783e-03 | 2.80377489e-02 | 1.77062449e-01 | 1.85567033e-06 | 1.25859266e-01 |
| -1.89144613e+01 | 5.44369540e-03 | 2.64771421e-02 | 1.77727209e-01 | 2.93680929e-06 | 1.29423962e-01 |
| -1.88691850e+01 | 5.00481024e-03 | 2.49846432e-02 | 1.78319830e-01 | 4.60957920e-06 | 1.33079649e-01 |
| -1.88239087e+01 | 4.59769600e-03 | 2.35585982e-02 | 1.78839598e-01 | 7.17557343e-06 | 1.36827854e-01 |
| -1.87786325e+01 | 4.22054005e-03 | 2.21973029e-02 | 1.79285892e-01 | 1.10780006e-05 | 1.40670130e-01 |
| -1.87333562e+01 | 3.87161509e-03 | 2.08990110e-02 | 1.79658187e-01 | 1.69619369e-05 | 1.44608052e-01 |
| -1.86880799e+01 | 3.54928050e-03 | 1.96619418e-02 | 1.79956055e-01 | 2.57572038e-05 | 1.48643216e-01 |
| -1.86428036e+01 | 3.25198361e-03 | 1.84842884e-02 | 1.80179167e-01 | 3.87910176e-05 | 1.52777239e-01 |
| -1.85975274e+01 | 2.97826099e-03 | 1.73642245e-02 | 1.80327298e-01 | 5.79392411e-05 | 1.57011759e-01 |
| -1.85522511e+01 | 2.72673957e-03 | 1.62999120e-02 | 1.80400323e-01 | 8.58269338e-05 | 1.61348431e-01 |
| -1.85069748e+01 | 2.49613800e-03 | 1.52895074e-02 | 1.80398221e-01 | 1.26090845e-04 | 1.65788932e-01 |
| -1.84616986e+01 | 2.28526797e-03 | 1.43311692e-02 | 1.80321079e-01 | 1.83718408e-04 | 1.70334953e-01 |
| -1.84164223e+01 | 2.09303579e-03 | 1.34230632e-02 | 1.80169090e-01 | 2.65479478e-04 | 1.74988208e-01 |
| -1.83711460e+01 | 1.91844417e-03 | 1.25633698e-02 | 1.79942556e-01 | 3.80468228e-04 | 1.79750421e-01 |
| -1.83258698e+01 | 1.76059433e-03 | 1.17502891e-02 | 1.79641891e-01 | 5.40772997e-04 | 1.84623338e-01 |
| -1.82805935e+01 | 1.61868842e-03 | 1.09820473e-02 | 1.79267619e-01 | 7.62290943e-04 | 1.89608718e-01 |
| -1.82353172e+01 | 1.49203240e-03 | 1.02569020e-02 | 1.78820380e-01 | 1.06570176e-03 | 1.94708335e-01 |
| -1.81900409e+01 | 1.38003947e-03 | 9.57314807e-03 | 1.78300929e-01 | 1.47760981e-03 | 1.99923977e-01 |
| -1.81447647e+01 | 1.28223392e-03 | 8.92912286e-03 | 1.77710137e-01 | 2.03185640e-03 | 2.05257447e-01 |
| -1.80994884e+01 | 1.19825575e-03 | 8.32321189e-03 | 1.77048995e-01 | 2.77099291e-03 | 2.10710562e-01 |
| -1.80542121e+01 | 1.12786592e-03 | 7.75385426e-03 | 1.76318618e-01 | 3.74789124e-03 | 2.16285150e-01 |
| -1.80089359e+01 | 1.07095234e-03 | 7.21954830e-03 | 1.75520242e-01 | 5.02744937e-03 | 2.21983053e-01 |
| -1.79636596e+01 | 1.02753672e-03 | 6.71885730e-03 | 1.74655230e-01 | 6.68832844e-03 | 2.27806126e-01 |
| -1.79183833e+01 | 9.97782314e-04 | 6.25041545e-03 | 1.73725075e-01 | 8.82463270e-03 | 2.33756234e-01 |
| -1.78731071e+01 | 9.82002554e-04 | 5.81293407e-03 | 1.72731403e-01 | 1.15474169e-02 | 2.39835253e-01 |
| -1.78278308e+01 | 9.80670743e-04 | 5.40520819e-03 | 1.71675976e-01 | 1.49858787e-02 | 2.46045071e-01 |
| -1.77825545e+01 | 9.94430758e-04 | 5.02612353e-03 | 1.70560695e-01 | 1.92880686e-02 | 2.52387587e-01 |
| -1.77372782e+01 | 1.02410887e-03 | 4.67466400e-03 | 1.69387606e-01 | 2.46209287e-02 | 2.58864708e-01 |
| -1.76920020e+01 | 1.07072669e-03 | 4.34991975e-03 | 1.68158903e-01 | 3.11694600e-02 | 2.65478354e-01 |
| -1.76467257e+01 | 1.13551525e-03 | 4.05109594e-03 | 1.66876934e-01 | 3.91348153e-02 | 2.72230452e-01 |
| -1.76014494e+01 | 1.21993031e-03 | 3.77752218e-03 | 1.65544208e-01 | 4.87311274e-02 | 2.79122938e-01 |
| -1.75561732e+01 | 1.32566880e-03 | 3.52866283e-03 | 1.64163399e-01 | 6.01809155e-02 | 2.86157758e-01 |
| -1.75108969e+01 | 1.45468647e-03 | 3.30412821e-03 | 1.62737354e-01 | 7.37089596e-02 | 2.93336865e-01 |
| -1.74656206e+01 | 1.60921667e-03 | 3.10368675e-03 | 1.61269098e-01 | 8.95346073e-02 | 3.00662221e-01 |
| -1.74203444e+01 | 1.79179026e-03 | 2.92727824e-03 | 1.59761845e-01 | 1.07862565e-01 | 3.08135795e-01 |
| -1.73750681e+01 | 2.00525653e-03 | 2.77502816e-03 | 1.58219006e-01 | 1.28872341e-01 | 3.15759562e-01 |
| -1.73297918e+01 | 2.25280516e-03 | 2.64726313e-03 | 1.56644196e-01 | 1.52706616e-01 | 3.23535507e-01 |
| -1.72845155e+01 | 2.53798898e-03 | 2.54452769e-03 | 1.55041246e-01 | 1.79458960e-01 | 3.31465615e-01 |
| -1.72392393e+01 | 2.86474746e-03 | 2.46760222e-03 | 1.53414210e-01 | 2.09161429e-01 | 3.39551883e-01 |
| -1.71939630e+01 | 3.23743082e-03 | 2.41752217e-03 | 1.51767382e-01 | 2.41772675e-01 | 3.47796308e-01 |
| -1.71486867e+01 | 3.66082449e-03 | 2.39559859e-03 | 1.50105302e-01 | 2.77167300e-01 | 3.56200893e-01 |
| -1.71034105e+01 | 4.14017373e-03 | 2.40343993e-03 | 1.48432771e-01 | 3.15127227e-01 | 3.64767645e-01 |
| -1.70581342e+01 | 4.68120819e-03 | 2.44297519e-03 | 1.46754864e-01 | 3.55335849e-01 | 3.73498572e-01 |
| -1.70128579e+01 | 5.29016605e-03 | 2.51647825e-03 | 1.45076945e-01 | 3.97375678e-01 | 3.82395685e-01 |
| -1.69675816e+01 | 5.97381758e-03 | 2.62659365e-03 | 1.43404675e-01 | 4.40730087e-01 | 3.91460994e-01 |
| -1.69223054e+01 | 6.73948752e-03 | 2.77636361e-03 | 1.41744038e-01 | 4.84789581e-01 | 4.00696511e-01 |
| -1.68770291e+01 | 7.59507614e-03 | 2.96925654e-03 | 1.40101345e-01 | 5.28862796e-01 | 4.10104244e-01 |
| -1.68317528e+01 | 8.54907842e-03 | 3.20919705e-03 | 1.38483260e-01 | 5.72192177e-01 | 4.19686199e-01 |
| -1.67864766e+01 | 9.61060095e-03 | 3.50059783e-03 | 1.36896810e-01 | 6.13973993e-01 | 4.29444377e-01 |
| -1.67412003e+01 | 1.07893760e-02 | 3.84839369e-03 | 1.35349404e-01 | 6.53382045e-01 | 4.39380774e-01 |
| -1.66959240e+01 | 1.20957725e-02 | 4.25807843e-03 | 1.33848855e-01 | 6.89594163e-01 | 4.49497377e-01 |
| -1.66506478e+01 | 1.35408027e-02 | 4.73574520e-03 | 1.32403393e-01 | 7.21820344e-01 | 4.59796162e-01 |
| -1.66053715e+01 | 1.51361253e-02 | 5.28813172e-03 | 1.31021686e-01 | 7.49331208e-01 | 4.70279097e-01 |
| -1.65600952e+01 | 1.68940430e-02 | 5.92267172e-03 | 1.29712861e-01 | 7.71485349e-01 | 4.80948131e-01 |
| -1.65148189e+01 | 1.88274946e-02 | 6.64755478e-03 | 1.28486521e-01 | 7.87754161e-01 | 4.91805200e-01 |
| -1.64695427e+01 | 2.09500412e-02 | 7.47179706e-03 | 1.27352767e-01 | 7.97742793e-01 | 5.02852220e-01 |
| -1.64242664e+01 | 2.32758461e-02 | 8.40532638e-03 | 1.26322217e-01 | 8.01206075e-01 | 5.14091084e-01 |
| -1.63789901e+01 | 2.58196465e-02 | 9.45908548e-03 | 1.25406025e-01 | 7.98058520e-01 | 5.25523659e-01 |
| -1.63337139e+01 | 2.85967189e-02 | 1.06451584e-02 | 1.24615905e-01 | 7.88377831e-01 | 5.37151785e-01 |
| -1.62884376e+01 | 3.16228348e-02 | 1.19769258e-02 | 1.23964146e-01 | 7.72401714e-01 | 5.48977271e-01 |
| -1.62431613e+01 | 3.49142092e-02 | 1.34692550e-02 | 1.23463635e-01 | 7.50518177e-01 | 5.61001886e-01 |
| -1.61978851e+01 | 3.84874386e-02 | 1.51387324e-02 | 1.23127872e-01 | 7.23249866e-01 | 5.73227365e-01 |
| -1.61526088e+01 | 4.23594311e-02 | 1.70039458e-02 | 1.22970992e-01 | 6.91233328e-01 | 5.85655393e-01 |
| -1.61073325e+01 | 4.65473256e-02 | 1.90858234e-02 | 1.23007774e-01 | 6.55194340e-01 | 5.98287612e-01 |
| -1.60620562e+01 | 5.10684021e-02 | 2.14080366e-02 | 1.23253659e-01 | 6.15920651e-01 | 6.11125605e-01 |
| -1.60167800e+01 | 5.59399821e-02 | 2.39974742e-02 | 1.23724759e-01 | 5.74233539e-01 | 6.24170902e-01 |
| -1.59715037e+01 | 6.11793184e-02 | 2.68847892e-02 | 1.24437862e-01 | 5.30959632e-01 | 6.37424967e-01 |
| -1.59262274e+01 | 6.68034765e-02 | 3.01050215e-02 | 1.25410441e-01 | 4.86904304e-01 | 6.50889193e-01 |
| -1.58809512e+01 | 7.28292062e-02 | 3.36982922e-02 | 1.26660642e-01 | 4.42827807e-01 | 6.64564902e-01 |
| -1.58356749e+01 | 7.92728040e-02 | 3.77105610e-02 | 1.28207282e-01 | 3.99425066e-01 | 6.78453333e-01 |
| -1.57903986e+01 | 8.61499682e-02 | 4.21944313e-02 | 1.30069832e-01 | 3.57309783e-01 | 6.92555637e-01 |
| -1.57451224e+01 | 9.34756458e-02 | 4.72099781e-02 | 1.32268388e-01 | 3.17003209e-01 | 7.06872874e-01 |
| -1.56998461e+01 | 1.01263873e-01 | 5.28255664e-02 | 1.34823640e-01 | 2.78927652e-01 | 7.21406000e-01 |
| -1.56545698e+01 | 1.09527612e-01 | 5.91186155e-02 | 1.37756822e-01 | 2.43404523e-01 | 7.36155866e-01 |
| -1.56092935e+01 | 1.18278577e-01 | 6.61762528e-02 | 1.41089655e-01 | 2.10656507e-01 | 7.51123209e-01 |
| -1.55640173e+01 | 1.27527071e-01 | 7.40957933e-02 | 1.44844268e-01 | 1.80813258e-01 | 7.66308642e-01 |
| -1.55187410e+01 | 1.37281805e-01 | 8.29849660e-02 | 1.49043114e-01 | 1.53919920e-01 | 7.81712650e-01 |
| -1.54734647e+01 | 1.47549726e-01 | 9.29618036e-02 | 1.53708852e-01 | 1.29947684e-01 | 7.97335580e-01 |
| -1.54281885e+01 | 1.58335852e-01 | 1.04154105e-01 | 1.58864227e-01 | 1.08805644e-01 | 8.13177634e-01 |
| -1.53829122e+01 | 1.69643100e-01 | 1.16698377e-01 | 1.64531914e-01 | 9.03531856e-02 | 8.29238860e-01 |
| -1.53376359e+01 | 1.81472127e-01 | 1.30738176e-01 | 1.70734349e-01 | 7.44122928e-02 | 8.45519147e-01 |
| -1.52923596e+01 | 1.93821178e-01 | 1.46421753e-01 | 1.77493535e-01 | 6.07792158e-02 | 8.62018213e-01 |
| -1.52470834e+01 | 2.06685944e-01 | 1.63898966e-01 | 1.84830820e-01 | 4.92350887e-02 | 8.78735598e-01 |
| -1.52018071e+01 | 2.20059433e-01 | 1.83317409e-01 | 1.92766652e-01 | 3.95552081e-02 | 8.95670657e-01 |
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| -3.06776668e+00 | 3.94960889e+00 | 6.06783882e+00 | 8.76218966e+00 | 8.42202102e+00 | 5.80801356e+00 |
| -3.02249041e+00 | 3.98633459e+00 | 6.07125585e+00 | 9.88462916e+00 | 8.53335047e+00 | 5.79804710e+00 |
| -2.97721414e+00 | 4.02063884e+00 | 6.07847080e+00 | 1.09207049e+01 | 8.53260907e+00 | 5.75773135e+00 |
| -2.93193786e+00 | 4.05254958e+00 | 6.09047623e+00 | 1.13665746e+01 | 8.51844081e+00 | 5.68571500e+00 |
| -2.88666159e+00 | 4.08230715e+00 | 6.10669132e+00 | 1.10604963e+01 | 8.48079767e+00 | 5.58247590e+00 |
| -2.84138532e+00 | 4.11037643e+00 | 6.12539793e+00 | 1.03339194e+01 | 8.44320379e+00 | 5.45024119e+00 |
| -2.79610905e+00 | 4.13747730e+00 | 6.14420528e+00 | 9.67891688e+00 | 8.49638923e+00 | 5.29273267e+00 |
| -2.75083278e+00 | 4.16483560e+00 | 6.16047479e+00 | 9.32453794e+00 | 8.69670458e+00 | 5.11478240e+00 |
| -2.70555651e+00 | 4.19569615e+00 | 6.17166197e+00 | 9.15007163e+00 | 8.98647028e+00 | 4.92187583e+00 |
| -2.66028024e+00 | 4.24173459e+00 | 6.17555804e+00 | 8.89817737e+00 | 9.22553239e+00 | 4.71968247e+00 |
| -2.61500397e+00 | 4.34152773e+00 | 6.17043425e+00 | 8.39830365e+00 | 9.27819953e+00 | 4.51362792e+00 |
| -2.56972770e+00 | 4.59142236e+00 | 6.15510578e+00 | 7.64441870e+00 | 9.07040042e+00 | 4.30854784e+00 |
| -2.52445143e+00 | 5.15132562e+00 | 6.12893820e+00 | 6.75341318e+00 | 8.59484323e+00 | 4.10844808e+00 |
| -2.47917516e+00 | 6.14327818e+00 | 6.09182106e+00 | 5.88134693e+00 | 7.89080311e+00 | 3.91637835e+00 |
| -2.43389889e+00 | 7.43409650e+00 | 6.04413035e+00 | 5.15304711e+00 | 7.02494579e+00 | 3.73441211e+00 |
| -2.38862262e+00 | 8.52794581e+00 | 5.98669847e+00 | 4.63046658e+00 | 6.07945969e+00 | 3.56371542e+00 |
| -2.34334635e+00 | 8.84881793e+00 | 5.92080698e+00 | 4.31865691e+00 | 5.14214302e+00 | 3.40468249e+00 |
| -2.29807008e+00 | 8.24474953e+00 | 5.84821686e+00 | 4.19068155e+00 | 4.29441166e+00 | 3.25711677e+00 |
| -2.25279381e+00 | 7.13630826e+00 | 5.77125282e+00 | 4.21093086e+00 | 3.59979685e+00 | 3.12044266e+00 |
| -2.20751754e+00 | 6.12009151e+00 | 5.69296304e+00 | 4.34636057e+00 | 3.10147090e+00 | 2.99394413e+00 |
| -2.16224127e+00 | 5.51640828e+00 | 5.61737976e+00 | 4.56655302e+00 | 2.84032575e+00 | 2.87703959e+00 |
| -2.11696500e+00 | 5.30104467e+00 | 5.54990163e+00 | 4.83915524e+00 | 2.89451596e+00 | 2.76961298e+00 |
| -2.07168873e+00 | 5.31031771e+00 | 5.49779154e+00 | 5.12697375e+00 | 3.39498391e+00 | 2.67242061e+00 |
| -2.02641246e+00 | 5.41155649e+00 | 5.47071691e+00 | 5.38989036e+00 | 4.41883842e+00 | 2.58756851e+00 |
| -1.98113619e+00 | 5.54013928e+00 | 5.48114411e+00 | 5.59141222e+00 | 5.75408190e+00 | 2.51899671e+00 |
| -1.93585992e+00 | 5.67277915e+00 | 5.54425314e+00 | 5.70726533e+00 | 6.80696869e+00 | 2.47281359e+00 |
| -1.89058365e+00 | 5.80156904e+00 | 5.67692742e+00 | 5.73239284e+00 | 6.95776237e+00 | 2.45722115e+00 |
| -1.84530738e+00 | 5.92266392e+00 | 5.89540627e+00 | 5.68316160e+00 | 6.11512435e+00 | 2.48171749e+00 |
| -1.80003111e+00 | 6.03317921e+00 | 6.21147902e+00 | 5.59330433e+00 | 4.80428297e+00 | 2.55533557e+00 |
| -1.75475484e+00 | 6.13069939e+00 | 6.62768194e+00 | 5.50445995e+00 | 3.67517311e+00 | 2.68393878e+00 |
| -1.70947857e+00 | 6.21333920e+00 | 7.13269196e+00 | 5.45417807e+00 | 3.04851572e+00 | 2.86702920e+00 |
| -1.66420230e+00 | 6.27986760e+00 | 7.69866205e+00 | 5.46514789e+00 | 2.91414578e+00 | 3.09499798e+00 |
| -1.61892603e+00 | 6.32980098e+00 | 8.28220280e+00 | 5.53893549e+00 | 3.15780294e+00 | 3.34801521e+00 |
| -1.57364976e+00 | 6.36344229e+00 | 8.82983995e+00 | 5.65596392e+00 | 3.67835221e+00 | 3.59757297e+00 |
| -1.52837349e+00 | 6.38185403e+00 | 9.28723100e+00 | 5.78148247e+00 | 4.35194334e+00 | 3.81096708e+00 |
| -1.48309722e+00 | 6.38675956e+00 | 9.60981195e+00 | 5.87550935e+00 | 4.97928287e+00 | 3.95791581e+00 |
| -1.43782095e+00 | 6.38037385e+00 | 9.77166971e+00 | 5.90369452e+00 | 5.31891154e+00 | 4.01751297e+00 |
| -1.39254468e+00 | 6.36517356e+00 | 9.76983944e+00 | 5.84597973e+00 | 5.20085029e+00 | 3.98330408e+00 |
| -1.34726841e+00 | 6.34362497e+00 | 9.62282635e+00 | 5.70080228e+00 | 4.63051474e+00 | 3.86474788e+00 |
| -1.30199214e+00 | 6.31789721e+00 | 9.36423243e+00 | 5.48409463e+00 | 3.79194939e+00 | 3.68454712e+00 |
| -1.25671586e+00 | 6.28959509e+00 | 9.03396507e+00 | 5.22395816e+00 | 2.94443568e+00 | 3.47278496e+00 |
| -1.21143959e+00 | 6.25955431e+00 | 8.66995114e+00 | 4.95307370e+00 | 2.29394357e+00 | 3.25984377e+00 |
| -1.16616332e+00 | 6.22776358e+00 | 8.30260804e+00 | 4.70127279e+00 | 1.92538022e+00 | 3.07028655e+00 |
| -1.12088705e+00 | 6.19356689e+00 | 7.95370693e+00 | 4.49020066e+00 | 1.81443967e+00 | 2.91924842e+00 |
| -1.07561078e+00 | 6.15658969e+00 | 7.64484807e+00 | 4.33097099e+00 | 1.87878469e+00 | 2.81179698e+00 |
| -1.03033451e+00 | 6.11948995e+00 | 7.43551810e+00 | 4.22462879e+00 | 2.02383672e+00 | 2.74469631e+00 |
| -9.85058243e-01 | 6.09435689e+00 | 7.51222132e+00 | 4.16450832e+00 | 2.16829681e+00 | 2.70943356e+00 |
| -9.39781973e-01 | 6.11347662e+00 | 8.22040330e+00 | 4.13936056e+00 | 2.26216647e+00 | 2.69533939e+00 |
| -8.94505703e-01 | 6.23878386e+00 | 9.71399772e+00 | 4.13633936e+00 | 2.32525182e+00 | 2.69199888e+00 |
| -8.49229432e-01 | 6.55293196e+00 | 1.13209394e+01 | 4.14334409e+00 | 2.52006337e+00 | 2.69064539e+00 |
| -8.03953162e-01 | 7.11221919e+00 | 1.17836494e+01 | 4.15059573e+00 | 3.15682276e+00 | 2.68463407e+00 |
| -7.58676892e-01 | 7.86973609e+00 | 1.07037138e+01 | 4.15155128e+00 | 4.38935890e+00 | 2.66930209e+00 |
| -7.13400622e-01 | 8.62978441e+00 | 9.09977903e+00 | 4.14333661e+00 | 5.71563475e+00 | 2.64155146e+00 |
| -6.68124351e-01 | 9.10924007e+00 | 8.11347482e+00 | 4.12687670e+00 | 6.14871130e+00 | 2.59940828e+00 |
| -6.22848081e-01 | 9.10062460e+00 | 7.94973969e+00 | 4.10692766e+00 | 5.33644725e+00 | 2.54169673e+00 |
| -5.77571811e-01 | 8.61424067e+00 | 8.19706360e+00 | 4.09233529e+00 | 4.13002542e+00 | 2.46786662e+00 |
| -5.32295541e-01 | 7.86908329e+00 | 8.44747977e+00 | 4.12069185e+00 | 3.63960478e+00 | 2.37798548e+00 |
| -4.87019270e-01 | 7.13994693e+00 | 8.48340309e+00 | 8.53252939e+00 | 4.15756575e+00 | 2.37610749e+00 |
| -4.41743000e-01 | 6.59813709e+00 | 8.23722369e+00 | 2.08093080e+01 | 5.18831125e+00 | 9.68212459e+00 |
| -3.96466730e-01 | 6.26267087e+00 | 7.74513995e+00 | 5.75875169e+00 | 6.06177487e+00 | 1.57398857e+01 |
| -3.51190459e-01 | 6.05885440e+00 | 7.10849202e+00 | 4.88592060e+00 | 6.36412323e+00 | 2.54314933e+00 |
| -3.05914189e-01 | 5.90762557e+00 | 6.44692148e+00 | 5.48456729e+00 | 6.07183536e+00 | 3.18395458e+00 |
| -2.60637919e-01 | 5.78799847e+00 | 5.85889248e+00 | 6.30001460e+00 | 5.55489654e+00 | 1.08734536e+01 |
| -2.15361649e-01 | 5.75806752e+00 | 5.41145626e+00 | 7.45832485e+00 | 6.06356202e+00 | 1.11341673e+01 |
| -1.70085378e-01 | 5.92762816e+00 | 5.16292824e+00 | 3.07226409e+01 | 9.79095621e+00 | 2.56463572e+01 |
| -1.24809108e-01 | 6.36944136e+00 | 5.19145714e+00 | 1.08001173e+01 | 1.31451774e+01 | 2.53235628e+00 |
| -7.95328378e-02 | 6.99835176e+00 | 5.57546430e+00 | 1.05451342e+01 | 9.69931094e+00 | 1.01975497e+00 |
| -3.42565676e-02 | 7.52823492e+00 | 6.29207762e+00 | 1.80827205e+01 | 5.05115898e+00 | 9.02303450e-01 |
| 1.10197027e-02 | 7.60964678e+00 | 7.10233063e+00 | 2.26871111e+01 | 3.09843323e+00 | 7.97721703e-01 |
| 5.62959730e-02 | 7.07995687e+00 | 7.58762557e+00 | 1.28650927e+01 | 2.07027730e+00 | 7.06212337e-01 |
| 1.01572243e-01 | 6.09640500e+00 | 7.40301272e+00 | 1.08617215e+01 | 1.23713908e+00 | 6.27554319e-01 |
| 1.46848514e-01 | 5.01482654e+00 | 6.54603251e+00 | 1.07523066e+01 | 6.38445284e-01 | 5.61015438e-01 |
| 1.92124784e-01 | 4.14109507e+00 | 5.35815988e+00 | 1.06154984e+01 | 2.85470565e-01 | 5.05492754e-01 |
| 2.37401054e-01 | 3.58527302e+00 | 4.25532353e+00 | 1.03891343e+01 | 1.13238431e-01 | 4.59656286e-01 |
| 2.82677324e-01 | 3.29350016e+00 | 3.46842973e+00 | 1.00548959e+01 | 4.31837877e-02 | 4.22080536e-01 |
| 3.27953595e-01 | 3.15772796e+00 | 3.00109056e+00 | 9.61603331e+00 | 1.94021922e-02 | 3.91353404e-01 |
| 3.73229865e-01 | 3.09198332e+00 | 2.74635645e+00 | 9.09579942e+00 | 1.27669923e-02 | 3.66157193e-01 |
| 4.18506135e-01 | 3.04965106e+00 | 2.60090873e+00 | 8.52621385e+00 | 1.13974496e-02 | 3.45321008e-01 |
| 4.63782405e-01 | 3.01108437e+00 | 2.50515847e+00 | 7.93603681e+00 | 1.13821925e-02 | 3.27847299e-01 |
| 5.09058676e-01 | 2.96909793e+00 | 2.43407509e+00 | 7.34393116e+00 | 1.16643632e-02 | 3.12917482e-01 |
| 5.54334946e-01 | 2.92097214e+00 | 2.37895745e+00 | 6.75817288e+00 | 1.20071958e-02 | 2.99882417e-01 |
| 5.99611216e-01 | 2.86542577e+00 | 2.33647165e+00 | 6.18084899e+00 | 1.23664593e-02 | 2.88243413e-01 |
| 6.44887486e-01 | 2.80174750e+00 | 2.30447380e+00 | 5.61320567e+00 | 1.27352866e-02 | 2.77628603e-01 |
| 6.90163757e-01 | 2.72960011e+00 | 2.28089506e+00 | 5.05936991e+00 | 1.31128511e-02 | 2.67768406e-01 |
| 7.35440027e-01 | 2.64898640e+00 | 2.26356426e+00 | 4.52721540e+00 | 1.34991438e-02 | 2.58472569e-01 |
| 7.80716297e-01 | 2.56024147e+00 | 2.25024734e+00 | 4.02674386e+00 | 1.38942490e-02 | 2.49610218e-01 |
| 8.25992568e-01 | 2.46401960e+00 | 2.23873045e+00 | 3.56732967e+00 | 1.42982597e-02 | 2.41093492e-01 |
| 8.71268838e-01 | 2.36126800e+00 | 2.22691508e+00 | 3.15529345e+00 | 1.47112688e-02 | 2.32864747e-01 |
| 9.16545108e-01 | 2.25318642e+00 | 2.21292060e+00 | 2.79273003e+00 | 1.51333684e-02 | 2.24886961e-01 |
| 9.61821378e-01 | 2.14117437e+00 | 2.19519354e+00 | 2.47774933e+00 | 1.55646492e-02 | 2.17136802e-01 |
| 1.00709765e+00 | 2.02676953e+00 | 2.17262378e+00 | 2.20569569e+00 | 1.60052003e-02 | 2.09599782e-01 |
| 1.05237392e+00 | 1.91158169e+00 | 2.14466759e+00 | 1.97068612e+00 | 1.64551087e-02 | 2.02266988e-01 |
| 1.09765019e+00 | 1.79722670e+00 | 2.11147563e+00 | 1.76691495e+00 | 1.69144595e-02 | 1.95132921e-01 |
| 1.14292646e+00 | 1.68526503e+00 | 2.07402000e+00 | 1.58944720e+00 | 1.73833351e-02 | 1.88194123e-01 |
| 1.18820273e+00 | 1.57714864e+00 | 2.03420629e+00 | 1.43449080e+00 | 1.78618154e-02 | 1.81448311e-01 |
| 1.23347900e+00 | 1.47417903e+00 | 1.99494569e+00 | 1.29929995e+00 | 1.83499774e-02 | 1.74893854e-01 |
| 1.27875527e+00 | 1.37747832e+00 | 1.96014885e+00 | 1.18190315e+00 | 1.88478948e-02 | 1.68529455e-01 |
| 1.32403154e+00 | 1.28797391e+00 | 1.93459331e+00 | 1.08080964e+00 | 1.93556383e-02 | 1.62353965e-01 |
| 1.36930781e+00 | 1.20639634e+00 | 1.92361434e+00 | 9.94779340e-01 | 1.98732748e-02 | 1.56366276e-01 |
| 1.41458408e+00 | 1.13328880e+00 | 1.93258390e+00 | 9.22680611e-01 | 2.04008676e-02 | 1.50565256e-01 |
| 1.45986035e+00 | 1.06902622e+00 | 1.96617807e+00 | 8.63423330e-01 | 2.09384762e-02 | 1.44949713e-01 |
| 1.50513662e+00 | 1.01384135e+00 | 2.02748935e+00 | 8.15941090e-01 | 2.14861559e-02 | 1.39518376e-01 |
| 1.55041289e+00 | 9.67854862e-01 | 2.11710777e+00 | 7.79197057e-01 | 2.20439577e-02 | 1.34269884e-01 |
| 1.59568916e+00 | 9.31106767e-01 | 2.23235446e+00 | 7.52195520e-01 | 2.26119285e-02 | 1.29202777e-01 |
| 1.64096543e+00 | 9.03586430e-01 | 2.36688033e+00 | 7.33989323e-01 | 2.31901101e-02 | 1.24315498e-01 |
| 1.68624170e+00 | 8.85259009e-01 | 2.51081821e+00 | 7.23679713e-01 | 2.37785401e-02 | 1.19606392e-01 |
| 1.73151797e+00 | 8.76086418e-01 | 2.65159021e+00 | 7.20409109e-01 | 2.43772508e-02 | 1.15073705e-01 |
| 1.77679424e+00 | 8.76041482e-01 | 2.77533365e+00 | 7.23349202e-01 | 2.49862696e-02 | 1.10715593e-01 |
| 1.82207051e+00 | 8.85114393e-01 | 2.86875014e+00 | 7.31687348e-01 | 2.56056187e-02 | 1.06530120e-01 |
| 1.86734678e+00 | 9.03311031e-01 | 2.92105041e+00 | 7.44613979e-01 | 2.62353151e-02 | 1.02515264e-01 |
| 1.91262305e+00 | 9.30643168e-01 | 2.92560655e+00 | 7.61313169e-01 | 2.68753703e-02 | 9.86689260e-02 |
| 1.95789932e+00 | 9.67110959e-01 | 2.88096224e+00 | 7.80957719e-01 | 2.75257901e-02 | 9.49889300e-02 |
| 2.00317559e+00 | 1.01267859e+00 | 2.79098635e+00 | 8.02709475e-01 | 2.81865753e-02 | 9.14730319e-02 |
| 2.04845186e+00 | 1.06724430e+00 | 2.66415097e+00 | 8.25724926e-01 | 2.88577206e-02 | 8.81189245e-02 |
| 2.09372814e+00 | 1.13060657e+00 | 2.51211556e+00 | 8.49165661e-01 | 2.95392158e-02 | 8.49242432e-02 |
| 2.13900441e+00 | 1.20242849e+00 | 2.34794528e+00 | 8.72212866e-01 | 3.02310454e-02 | 8.18865726e-02 |
| 2.18428068e+00 | 1.28220299e+00 | 2.18434500e+00 | 8.94084762e-01 | 3.09331890e-02 | 7.90034520e-02 |
| 2.22955695e+00 | 1.36922175e+00 | 2.03224258e+00 | 9.14055736e-01 | 3.16456224e-02 | 7.62723815e-02 |
| 2.27483322e+00 | 1.46255086e+00 | 1.89992854e+00 | 9.31475809e-01 | 3.23683180e-02 | 7.36908281e-02 |
| 2.32010949e+00 | 1.56101644e+00 | 1.79280023e+00 | 9.45789092e-01 | 3.31012469e-02 | 7.12562311e-02 |
| 2.36538576e+00 | 1.66320297e+00 | 1.71361330e+00 | 9.56549993e-01 | 3.38443804e-02 | 6.89660080e-02 |
| 2.41066203e+00 | 1.76746658e+00 | 1.66304930e+00 | 9.63436032e-01 | 3.45976935e-02 | 6.68175598e-02 |
| 2.45593830e+00 | 1.87196486e+00 | 1.64037978e+00 | 9.66256400e-01 | 3.53611689e-02 | 6.48082763e-02 |
| 2.50121457e+00 | 1.97470334e+00 | 1.64403853e+00 | 9.64955598e-01 | 3.61348030e-02 | 6.29355408e-02 |
| 2.54649084e+00 | 2.07359751e+00 | 1.67198360e+00 | 9.59611828e-01 | 3.69186144e-02 | 6.11967354e-02 |
| 2.59176711e+00 | 2.16654785e+00 | 1.72181503e+00 | 9.50430108e-01 | 3.77126543e-02 | 5.95892451e-02 |
| 2.63704338e+00 | 2.25152380e+00 | 1.79068821e+00 | 9.37730387e-01 | 3.85170223e-02 | 5.81104624e-02 |
| 2.68231965e+00 | 2.32665156e+00 | 1.87511469e+00 | 9.21931227e-01 | 3.93318857e-02 | 5.67577906e-02 |
| 2.72759592e+00 | 2.39029957e+00 | 1.97076293e+00 | 9.03529869e-01 | 4.01575069e-02 | 5.55286484e-02 |
| 2.77287219e+00 | 2.44115533e+00 | 2.07236468e+00 | 8.83079680e-01 | 4.09942775e-02 | 5.44204723e-02 |
| 2.81814846e+00 | 2.47828767e+00 | 2.17380263e+00 | 8.61166105e-01 | 4.18427644e-02 | 5.34307206e-02 |
| 2.86342473e+00 | 2.50118917e+00 | 2.26840985e+00 | 8.38382308e-01 | 4.27037678e-02 | 5.25568755e-02 |
| 2.90870100e+00 | 2.50979508e+00 | 2.34946210e+00 | 8.15305643e-01 | 4.35783966e-02 | 5.17964455e-02 |
| 2.95397727e+00 | 2.50447702e+00 | 2.41079812e+00 | 7.92476017e-01 | 4.44681623e-02 | 5.11469680e-02 |
| 2.99925354e+00 | 2.48601181e+00 | 2.44747071e+00 | 7.70377057e-01 | 4.53750983e-02 | 5.06060109e-02 |
| 3.04452981e+00 | 2.45552774e+00 | 2.45631804e+00 | 7.49420791e-01 | 4.63019065e-02 | 5.01711738e-02 |
| 3.08980608e+00 | 2.41443284e+00 | 2.43635366e+00 | 7.29936323e-01 | 4.72521376e-02 | 4.98400896e-02 |
| 3.13508235e+00 | 2.36433088e+00 | 2.38890337e+00 | 7.12162763e-01 | 4.82304105e-02 | 4.96104251e-02 |
| 3.18035862e+00 | 2.30693182e+00 | 2.31746078e+00 | 6.96246407e-01 | 4.92426752e-02 | 4.94798816e-02 |
| 3.22563489e+00 | 2.24396360e+00 | 2.22728308e+00 | 6.82241987e-01 | 5.02965244e-02 | 4.94461954e-02 |
| 3.27091116e+00 | 2.17709176e+00 | 2.12479176e+00 | 6.70117582e-01 | 5.14015592e-02 | 4.95071376e-02 |
| 3.31618743e+00 | 2.10785209e+00 | 2.01687324e+00 | 6.59762661e-01 | 5.25698111e-02 | 4.96605138e-02 |
| 3.36146370e+00 | 2.03760027e+00 | 1.91018400e+00 | 6.50998632e-01 | 5.38162227e-02 | 4.99041636e-02 |
| 3.40673997e+00 | 1.96748030e+00 | 1.81055522e+00 | 6.43591192e-01 | 5.51591873e-02 | 5.02359601e-02 |
| 3.45201624e+00 | 1.89841215e+00 | 1.72256528e+00 | 6.37263776e-01 | 5.66211429e-02 | 5.06538084e-02 |
| 3.49729251e+00 | 1.83109675e+00 | 1.64931364e+00 | 6.31711433e-01 | 5.82292138e-02 | 5.11556447e-02 |
| 3.54256878e+00 | 1.76603573e+00 | 1.59239330e+00 | 6.26614496e-01 | 6.00158882e-02 | 5.17394349e-02 |
| 3.58784505e+00 | 1.70356185e+00 | 1.55202948e+00 | 6.21651530e-01 | 6.20197147e-02 | 5.24031727e-02 |
| 3.63312132e+00 | 1.64387581e+00 | 1.52733359e+00 | 6.16511100e-01 | 6.42859931e-02 | 5.31448780e-02 |
| 3.67839759e+00 | 1.58708528e+00 | 1.51661501e+00 | 6.10902038e-01 | 6.68674320e-02 | 5.39625947e-02 |
| 3.72367386e+00 | 1.53324204e+00 | 1.51769847e+00 | 6.04561993e-01 | 6.98247329e-02 | 5.48543892e-02 |
| 3.76895014e+00 | 1.48237438e+00 | 1.52820661e+00 | 5.97264131e-01 | 7.32270606e-02 | 5.58183473e-02 |
| 3.81422641e+00 | 1.43451235e+00 | 1.54578337e+00 | 5.88821960e-01 | 7.71523471e-02 | 5.68525726e-02 |
| 3.85950268e+00 | 1.38970487e+00 | 1.56824892e+00 | 5.79092342e-01 | 8.16873750e-02 | 5.79551836e-02 |
| 3.90477895e+00 | 1.34802838e+00 | 1.59368934e+00 | 5.67976784e-01 | 8.69275812e-02 | 5.91243115e-02 |
| 3.95005522e+00 | 1.30958778e+00 | 1.62049201e+00 | 5.55421190e-01 | 9.29765204e-02 | 6.03580977e-02 |
| 3.99533149e+00 | 1.27451084e+00 | 1.64734167e+00 | 5.41414256e-01 | 9.99449299e-02 | 6.16546908e-02 |
| 4.04060776e+00 | 1.24293780e+00 | 1.67319186e+00 | 5.25984737e-01 | 1.07949341e-01 | 6.30122444e-02 |
| 4.08588403e+00 | 1.21500805e+00 | 1.69722443e+00 | 5.09197785e-01 | 1.17110195e-01 | 6.44289144e-02 |
| 4.13116030e+00 | 1.19084556e+00 | 1.71880668e+00 | 4.91150618e-01 | 1.27549427e-01 | 6.59028564e-02 |
| 4.17643657e+00 | 1.17054488e+00 | 1.73745197e+00 | 4.71967687e-01 | 1.39387517e-01 | 6.74322231e-02 |
| 4.22171284e+00 | 1.15415885e+00 | 1.75278685e+00 | 4.51795583e-01 | 1.52739999e-01 | 6.90151617e-02 |
| 4.26698911e+00 | 1.14168909e+00 | 1.76452579e+00 | 4.30797830e-01 | 1.67713480e-01 | 7.06498117e-02 |
| 4.31226538e+00 | 1.13307963e+00 | 1.77245286e+00 | 4.09149740e-01 | 1.84401237e-01 | 7.23343025e-02 |
| 4.35754165e+00 | 1.12821418e+00 | 1.77640918e+00 | 3.87033454e-01 | 2.02878468e-01 | 7.40667506e-02 |
| 4.40281792e+00 | 1.12691647e+00 | 1.77628494e+00 | 3.64633297e-01 | 2.23197351e-01 | 7.58452582e-02 |
| 4.44809419e+00 | 1.12895376e+00 | 1.77201446e+00 | 3.42131516e-01 | 2.45382062e-01 | 7.76679108e-02 |
| 4.49337046e+00 | 1.13404260e+00 | 1.76357327e+00 | 3.19704487e-01 | 2.69423937e-01 | 7.95327748e-02 |
| 4.53864673e+00 | 1.14185645e+00 | 1.75097627e+00 | 2.97519432e-01 | 2.95276996e-01 | 8.14378966e-02 |
| 4.58392300e+00 | 1.15203444e+00 | 1.73427651e+00 | 2.75731666e-01 | 3.22854045e-01 | 8.33813001e-02 |
| 4.62919927e+00 | 1.16419065e+00 | 1.71356393e+00 | 2.54482405e-01 | 3.52023600e-01 | 8.53609860e-02 |
| 4.67447554e+00 | 1.17792344e+00 | 1.68896400e+00 | 2.33897114e-01 | 3.82607838e-01 | 8.73749296e-02 |
| 4.71975181e+00 | 1.19282434e+00 | 1.66063599e+00 | 2.14084381e-01 | 4.14381804e-01 | 8.94210805e-02 |
| 4.76502808e+00 | 1.20848620e+00 | 1.62877083e+00 | 1.95135290e-01 | 4.47074022e-01 | 9.14973610e-02 |
| 4.81030435e+00 | 1.22451039e+00 | 1.59358848e+00 | 1.77123260e-01 | 4.80368659e-01 | 9.36016659e-02 |
| 4.85558062e+00 | 1.24051297e+00 | 1.55533490e+00 | 1.60104286e-01 | 5.13909316e-01 | 9.57318612e-02 |
| 4.90085689e+00 | 1.25612978e+00 | 1.51427863e+00 | 1.44117546e-01 | 5.47304442e-01 | 9.78857844e-02 |
| 4.94613316e+00 | 1.27102038e+00 | 1.47070701e+00 | 1.29186312e-01 | 5.80134327e-01 | 1.00061244e-01 |
| 4.99140943e+00 | 1.28487120e+00 | 1.42492216e+00 | 1.15319112e-01 | 6.11959530e-01 | 1.02256020e-01 |
| 5.03668570e+00 | 1.29739768e+00 | 1.37723678e+00 | 1.02511069e-01 | 6.42330532e-01 | 1.04467862e-01 |
| 5.08196197e+00 | 1.30834577e+00 | 1.32796990e+00 | 9.07453915e-02 | 6.70798344e-01 | 1.06694494e-01 |
| 5.12723824e+00 | 1.31749283e+00 | 1.27744258e+00 | 7.99949343e-02 | 6.96925716e-01 | 1.08933611e-01 |
| 5.17251451e+00 | 1.32464800e+00 | 1.22597377e+00 | 7.02237948e-02 | 7.20298588e-01 | 1.11182881e-01 |
| 5.21779078e+00 | 1.32965226e+00 | 1.17387634e+00 | 6.13889019e-02 | 7.40537341e-01 | 1.13439946e-01 |
| 5.26306705e+00 | 1.33237806e+00 | 1.12145336e+00 | 5.34415566e-02 | 7.57307438e-01 | 1.15702426e-01 |
| 5.30834332e+00 | 1.33272882e+00 | 1.06899478e+00 | 4.63288935e-02 | 7.70329039e-01 | 1.17967915e-01 |
| 5.35361959e+00 | 1.33063817e+00 | 1.01677446e+00 | 3.99952397e-02 | 7.79385199e-01 | 1.20233988e-01 |
| 5.39889586e+00 | 1.32606900e+00 | 9.65047620e-01 | 3.43833510e-02 | 7.84328311e-01 | 1.22498200e-01 |
| 5.44417214e+00 | 1.31901236e+00 | 9.14048845e-01 | 2.94355126e-02 | 7.85084538e-01 | 1.24758088e-01 |
| 5.48944841e+00 | 1.30948616e+00 | 8.63990512e-01 | 2.50944980e-02 | 7.81656027e-01 | 1.27011174e-01 |
| 5.53472468e+00 | 1.29753377e+00 | 8.15061739e-01 | 2.13043818e-02 | 7.74120837e-01 | 1.29254970e-01 |
| 5.58000095e+00 | 1.28322238e+00 | 7.67427807e-01 | 1.80112102e-02 | 7.62630562e-01 | 1.31486974e-01 |
| 5.62527722e+00 | 1.26664126e+00 | 7.21230043e-01 | 1.51635334e-02 | 7.47405761e-01 | 1.33704679e-01 |
| 5.67055349e+00 | 1.24789980e+00 | 6.76586124e-01 | 1.27128091e-02 | 7.28729388e-01 | 1.35905574e-01 |
| 5.71582976e+00 | 1.22712544e+00 | 6.33590761e-01 | 1.06136871e-02 | 7.06938485e-01 | 1.38087145e-01 |
| 5.76110603e+00 | 1.20446146e+00 | 5.92316709e-01 | 8.82418744e-03 | 6.82414486e-01 | 1.40246881e-01 |
| 5.80638230e+00 | 1.18006461e+00 | 5.52816063e-01 | 7.30578562e-03 | 6.55572528e-01 | 1.42382275e-01 |
| 5.85165857e+00 | 1.15410273e+00 | 5.15121759e-01 | 6.02341730e-03 | 6.26850161e-01 | 1.44490831e-01 |
| 5.89693484e+00 | 1.12675220e+00 | 4.79249247e-01 | 4.94541673e-03 | 5.96695913e-01 | 1.46570062e-01 |
| 5.94221111e+00 | 1.09819548e+00 | 4.45198265e-01 | 4.04340134e-03 | 5.65558106e-01 | 1.48617497e-01 |
| 5.98748738e+00 | 1.06861857e+00 | 4.12954667e-01 | 3.29211455e-03 | 5.33874303e-01 | 1.50630688e-01 |
| 6.03276365e+00 | 1.03820855e+00 | 3.82492259e-01 | 2.66923796e-03 | 5.02061732e-01 | 1.52607206e-01 |
| 6.07803992e+00 | 1.00715126e+00 | 3.53774602e-01 | 2.15518260e-03 | 4.70508949e-01 | 1.54544650e-01 |
| 6.12331619e+00 | 9.75628989e-01 | 3.26756734e-01 | 1.73286791e-03 | 4.39568949e-01 | 1.56440652e-01 |
| 6.16859246e+00 | 9.43818428e-01 | 3.01386800e-01 | 1.38749578e-03 | 4.09553862e-01 | 1.58292875e-01 |
| 6.21386873e+00 | 9.11888759e-01 | 2.77607560e-01 | 1.10632559e-03 | 3.80731276e-01 | 1.60099023e-01 |
| 6.25914500e+00 | 8.79999966e-01 | 2.55357750e-01 | 8.78455187e-04 | 3.53322179e-01 | 1.61856842e-01 |
| 6.30442127e+00 | 8.48301381e-01 | 2.34573304e-01 | 6.94611514e-04 | 3.27500447e-01 | 1.63564125e-01 |
| 6.34969754e+00 | 8.16930483e-01 | 2.15188417e-01 | 5.46953571e-04 | 3.03393734e-01 | 1.65218714e-01 |
| 6.39497381e+00 | 7.86011944e-01 | 1.97136468e-01 | 4.28889625e-04 | 2.81085594e-01 | 1.66818506e-01 |
| 6.44025008e+00 | 7.55656950e-01 | 1.80350786e-01 | 3.34909738e-04 | 2.60618622e-01 | 1.68361455e-01 |
| 6.48552635e+00 | 7.25962766e-01 | 1.64765292e-01 | 2.60434091e-04 | 2.41998396e-01 | 1.69845578e-01 |
| 6.53080262e+00 | 6.97012566e-01 | 1.50315002e-01 | 2.01677060e-04 | 2.25197991e-01 | 1.71268957e-01 |
| 6.57607889e+00 | 6.68875489e-01 | 1.36936435e-01 | 1.55526615e-04 | 2.10162825e-01 | 1.72629743e-01 |
| 6.62135516e+00 | 6.41606919e-01 | 1.24567906e-01 | 1.19438296e-04 | 1.96815654e-01 | 1.73926158e-01 |
| 6.66663143e+00 | 6.15248969e-01 | 1.13149747e-01 | 9.13428327e-05 | 1.85061501e-01 | 1.75156502e-01 |
| 6.71190770e+00 | 5.89831134e-01 | 1.02624450e-01 | 6.95663058e-05 | 1.74792380e-01 | 1.76319152e-01 |
| 6.75718397e+00 | 5.65371096e-01 | 9.29367551e-02 | 5.27617154e-05 | 1.65891685e-01 | 1.77412570e-01 |
| 6.80246024e+00 | 5.41875655e-01 | 8.40336922e-02 | 3.98507655e-05 | 1.58238131e-01 | 1.78435300e-01 |
| 6.84773651e+00 | 5.19341751e-01 | 7.58645897e-02 | 2.99747102e-05 | 1.51709213e-01 | 1.79385977e-01 |
| 6.89301278e+00 | 4.97757553e-01 | 6.83810539e-02 | 2.24531472e-05 | 1.46184118e-01 | 1.80263325e-01 |
| 6.93828905e+00 | 4.77103588e-01 | 6.15369334e-02 | 1.67497144e-05 | 1.41546105e-01 | 1.81066162e-01 |
| 6.98356532e+00 | 4.57353891e-01 | 5.52882702e-02 | 1.24437262e-05 | 1.37684358e-01 | 1.81793401e-01 |
| 7.02884159e+00 | 4.38477138e-01 | 4.95932448e-02 | 9.20687652e-06 | 1.34495337e-01 | 1.82444054e-01 |
| 7.07411786e+00 | 4.20437756e-01 | 4.44121176e-02 | 6.78422590e-06 | 1.31883687e-01 | 1.83017232e-01 |
| 7.11939414e+00 | 4.03196981e-01 | 3.97071706e-02 | 4.97878403e-06 | 1.29762752e-01 | 1.83512148e-01 |
| 7.16467041e+00 | 3.86713854e-01 | 3.54426500e-02 | 3.63908477e-06 | 1.28054749e-01 | 1.83928118e-01 |
| 7.20994668e+00 | 3.70946143e-01 | 3.15847101e-02 | 2.64923402e-06 | 1.26690668e-01 | 1.84264562e-01 |
| 7.25522295e+00 | 3.55851173e-01 | 2.81013609e-02 | 1.92098592e-06 | 1.25609953e-01 | 1.84521005e-01 |
| 7.30049922e+00 | 3.41386574e-01 | 2.49624165e-02 | 1.38747130e-06 | 1.24760029e-01 | 1.84697082e-01 |
| 7.34577549e+00 | 3.27510917e-01 | 2.21394463e-02 | 9.98262629e-07 | 1.24095705e-01 | 1.84792530e-01 |
| 7.39105176e+00 | 3.14184268e-01 | 1.96057263e-02 | 7.15512995e-07 | 1.23578516e-01 | 1.84807198e-01 |
| 7.43632803e+00 | 3.01368633e-01 | 1.73361914e-02 | 5.10952404e-07 | 1.23176034e-01 | 1.84741040e-01 |
| 7.48160430e+00 | 2.89028311e-01 | 1.53073870e-02 | 3.63564154e-07 | 1.22861165e-01 | 1.84594120e-01 |
| 7.52688057e+00 | 2.77130162e-01 | 1.34974200e-02 | 2.57797242e-07 | 1.22611482e-01 | 1.84366609e-01 |
| 7.57215684e+00 | 2.65643780e-01 | 1.18859075e-02 | 1.82198667e-07 | 1.22408580e-01 | 1.84058784e-01 |
| 7.61743311e+00 | 2.54541604e-01 | 1.04539246e-02 | 1.28372668e-07 | 1.22237488e-01 | 1.83671029e-01 |
| 7.66270938e+00 | 2.43798943e-01 | 9.18394956e-03 | 9.01930043e-08 | 1.22086133e-01 | 1.83203836e-01 |
| 7.70798565e+00 | 2.33393951e-01 | 8.05980665e-03 | 6.32099173e-08 | 1.21944865e-01 | 1.82657798e-01 |
| 7.75326192e+00 | 2.23307547e-01 | 7.06660760e-03 | 4.42060160e-08 | 1.21806035e-01 | 1.82033612e-01 |
| 7.79853819e+00 | 2.13523290e-01 | 6.19069050e-03 | 3.08654229e-08 | 1.21663638e-01 | 1.81332079e-01 |
| 7.84381446e+00 | 2.04027217e-01 | 5.41955751e-03 | 2.15285757e-08 | 1.21512999e-01 | 1.80554096e-01 |
| 7.88909073e+00 | 1.94807658e-01 | 4.74181123e-03 | 1.50114408e-08 | 1.21350519e-01 | 1.79700659e-01 |
| 7.93436700e+00 | 1.85855025e-01 | 4.14709040e-03 | 1.04728978e-08 | 1.21173456e-01 | 1.78772861e-01 |
| 7.97964327e+00 | 1.77161595e-01 | 3.62600534e-03 | 7.31795140e-09 | 1.20979744e-01 | 1.77771887e-01 |
| 8.02491954e+00 | 1.68721282e-01 | 3.17007356e-03 | 5.12744485e-09 | 1.20767854e-01 | 1.76699011e-01 |
| 8.07019581e+00 | 1.60529404e-01 | 2.77165617e-03 | 3.60727241e-09 | 1.20536672e-01 | 1.75555596e-01 |
| 8.11547208e+00 | 1.52582465e-01 | 2.42389541e-03 | 2.55186151e-09 | 1.20285407e-01 | 1.74343092e-01 |
| 8.16074835e+00 | 1.44877931e-01 | 2.12065376e-03 | 1.81804306e-09 | 1.20013519e-01 | 1.73063025e-01 |
| 8.20602462e+00 | 1.37414030e-01 | 1.85645509e-03 | 1.30644471e-09 | 1.19720660e-01 | 1.71717006e-01 |
| 8.25130089e+00 | 1.30189553e-01 | 1.62642812e-03 | 9.48303939e-10 | 1.19406627e-01 | 1.70306715e-01 |
| 8.29657716e+00 | 1.23203678e-01 | 1.42625240e-03 | 6.96165966e-10 | 1.19071333e-01 | 1.68833907e-01 |
| 8.34185343e+00 | 1.16455815e-01 | 1.25210715e-03 | 5.17351950e-10 | 1.18714774e-01 | 1.67300403e-01 |
| 8.38712970e+00 | 1.09945454e-01 | 1.10062306e-03 | 3.89393090e-10 | 1.18337014e-01 | 1.65708090e-01 |
| 8.43240597e+00 | 1.03672047e-01 | 9.68837115e-04 | 2.96852733e-10 | 1.17938167e-01 | 1.64058912e-01 |
| 8.47768224e+00 | 9.76348983e-02 | 8.54150579e-04 | 2.29123832e-10 | 1.17518390e-01 | 1.62354872e-01 |
| 8.52295851e+00 | 9.18330744e-02 | 7.54290082e-04 | 1.78908474e-10 | 1.17077868e-01 | 1.60598022e-01 |
| 8.56823478e+00 | 8.62653339e-02 | 6.67271798e-04 | 1.41172195e-10 | 1.16616813e-01 | 1.58790463e-01 |
| 8.61351105e+00 | 8.09300690e-02 | 5.91368646e-04 | 1.12427276e-10 | 1.16135461e-01 | 1.56934342e-01 |
| 8.65878732e+00 | 7.58252648e-02 | 5.25080407e-04 | 9.02430141e-11 | 1.15634061e-01 | 1.55031841e-01 |
| 8.70406359e+00 | 7.09484711e-02 | 4.67106643e-04 | 7.29119294e-11 | 1.15112880e-01 | 1.53085180e-01 |
| 8.74933986e+00 | 6.62967871e-02 | 4.16322259e-04 | 5.92226847e-11 | 1.14572200e-01 | 1.51096608e-01 |
| 8.79461614e+00 | 6.18668569e-02 | 3.71755564e-04 | 4.83057716e-11 | 1.14012313e-01 | 1.49068402e-01 |
| 8.83989241e+00 | 5.76548748e-02 | 3.32568665e-04 | 3.95286543e-11 | 1.13433521e-01 | 1.47002861e-01 |
| 8.88516868e+00 | 5.36565993e-02 | 2.98040021e-04 | 3.24244384e-11 | 1.12836140e-01 | 1.44902299e-01 |
| 8.93044495e+00 | 4.98673737e-02 | 2.67548978e-04 | 2.66432186e-11 | 1.12220494e-01 | 1.42769048e-01 |
| 8.97572122e+00 | 4.62821531e-02 | 2.40562129e-04 | 2.19187482e-11 | 1.11586914e-01 | 1.40605444e-01 |
| 9.02099749e+00 | 4.28955361e-02 | 2.16621329e-04 | 1.80454582e-11 | 1.10935744e-01 | 1.38413832e-01 |
| 9.06627376e+00 | 3.97017994e-02 | 1.95333196e-04 | 1.48624762e-11 | 1.10267332e-01 | 1.36196556e-01 |
| 9.11155003e+00 | 3.66949364e-02 | 1.76359958e-04 | 1.22423889e-11 | 1.09582038e-01 | 1.33955957e-01 |
| 9.15682630e+00 | 3.38686962e-02 | 1.59411502e-04 | 1.00832377e-11 | 1.08880225e-01 | 1.31694369e-01 |
| 9.20210257e+00 | 3.12166245e-02 | 1.44238483e-04 | 8.30272951e-12 | 1.08162268e-01 | 1.29414114e-01 |
| 9.24737884e+00 | 2.87321043e-02 | 1.30626379e-04 | 6.83398006e-12 | 1.07428545e-01 | 1.27117500e-01 |
| 9.29265511e+00 | 2.64083961e-02 | 1.18390379e-04 | 5.62233078e-12 | 1.06679443e-01 | 1.24806813e-01 |
| 9.33793138e+00 | 2.42386772e-02 | 1.07370992e-04 | 4.62292674e-12 | 1.05915353e-01 | 1.22484321e-01 |
| 9.38320765e+00 | 2.22160802e-02 | 9.74302997e-05 | 3.79884378e-12 | 1.05136673e-01 | 1.20152261e-01 |
| 9.42848392e+00 | 2.03337285e-02 | 8.84487496e-05 | 3.11961875e-12 | 1.04343807e-01 | 1.17812846e-01 |
| 9.47376019e+00 | 1.85847709e-02 | 8.03224348e-05 | 2.56008093e-12 | 1.03537162e-01 | 1.15468250e-01 |
| 9.51903646e+00 | 1.69624131e-02 | 7.29607791e-05 | 2.09941273e-12 | 1.02717153e-01 | 1.13120616e-01 |
| 9.56431273e+00 | 1.54599469e-02 | 6.62845772e-05 | 1.72038798e-12 | 1.01884196e-01 | 1.10772045e-01 |
| 9.60958900e+00 | 1.40707770e-02 | 6.02243351e-05 | 1.40874978e-12 | 1.01038713e-01 | 1.08424598e-01 |
#+BEGIN_SRC gnuplot :var data=dmc-dz-curves :output file :file ../Manuscript/g2-dmc_dz.pdf
2020-06-25 00:08:56 +02:00
reset
set termoption font "Times"
set termoption fontscale 0.6
set key top left
unset grid
set multiplot
set origin 0,0
set size 1,1
set yrange [0:]
set xrange [-35:]
set ylabel "Frequency"
set xlabel "Error in atomization energy (kcal/mol)"
set style fill transparent solid 0.25 # partial transparency
plot data u 1:(0.):2 w filledcurves notitle ls 1, \
data u 1:(0.):6 w filledcurves notitle ls 2,\
data u 1:(0.):4 w filledcurves notitle ls 3, \
data u 1:2 w l title "DFT" ls 1, \
data u 1:6 w l title "FCI" ls 2 ,\
data u 1:4 w l title "{/Symbol m}=0.50" ls 3
set origin 0.15,0.25
unset key
set size 0.5,0.5
set xrange [-1:1]
set ylabel ""
set xlabel ""
set style fill transparent solid 0.25 # partial transparency
plot data u 1:(0.):2 w filledcurves notitle ls 1, \
data u 1:(0.):6 w filledcurves notitle ls 2,\
data u 1:(0.):4 w filledcurves notitle ls 3, \
data u 1:2 w l title "DFT" ls 1, \
data u 1:6 w l title "FCI" ls 2 ,\
data u 1:4 w l title "{/Symbol m}=0.50" ls 3
unset multiplot
2020-06-26 15:19:33 +02:00
#+END_SRC
2020-06-25 00:08:56 +02:00
2020-06-26 15:19:33 +02:00
#+RESULTS:
[[file:../Manuscript/g2-dmc_dz.pdf ]]
*** Figure MAD TZ
2020-06-25 00:08:56 +02:00
2020-06-26 15:19:33 +02:00
#+begin_src python :results output :var dz_ccsdt=dz-ccsdt :var dz_pbe=dz-pbe :var dz_pbe0=dz-pbe0 :var dz_blyp=dz-blyp :var dz_b3lyp=dz-b3lyp :var dz_cipsi_000=dz-cipsi-0.00 :var dz_cipsi_025=dz-cipsi-0.25 :var dz_cipsi_050=dz-cipsi-0.50 :var dz_dmc_000=dz-dmc-0.00 :var dz_dmc_025=dz-dmc-0.25 :var dz_dmc_050=dz-dmc-0.50 :var dz_cipsi_100=dz-cipsi-1.00 :var dz_cipsi_inf=dz-cipsi-inf :var dz_dmc_100=dz-dmc-1.00 :var dz_dmc_inf=dz-dmc-inf :var tz_ccsdt=tz-ccsdt :var tz_pbe=tz-pbe :var tz_pbe0=tz-pbe0 :var tz_blyp=tz-blyp :var tz_b3lyp=tz-b3lyp :var tz_cipsi_000=tz-cipsi-0.00 :var tz_cipsi_025=tz-cipsi-0.25 :var tz_cipsi_050=tz-cipsi-0.50 :var tz_dmc_000=tz-dmc-0.00 :var tz_dmc_025=tz-dmc-0.25 :var tz_dmc_050=tz-dmc-0.50 :var tz_cipsi_100=tz-cipsi-1.00 :var tz_dmc_100=tz-dmc-1.00 :var qz_ccsdt=qz-ccsdt :var qz_pbe=qz-pbe :var qz_pbe0=qz-pbe0 :var qz_blyp=qz-blyp :var qz_b3lyp=qz-b3lyp :var qz_cipsi_000=qz-cipsi-0.00 :var qz_cipsi_025=qz-cipsi-0.25 :var qz_cipsi_050=qz-cipsi-0.50 :var qz_dmc_000=qz-dmc-0.00 :var qz_dmc_025=qz-dmc-0.25 :var qz_dmc_050=qz-dmc-0.50
2020-06-25 00:08:56 +02:00
tables = [ tz_dmc_000 , tz_dmc_025, tz_dmc_050, tz_dmc_100 ]
import numpy as np
n=1000
# Find xmin, xmax
xmin = 0.
xmax = 0.
for tmp in tables:
data = [ x[6] for x in tmp if x[7] ]
data = np.array(data)
xmin = min(xmin, np.min(data)-2.0)
xmax = max(xmax, np.max(data)+2.0)
x = np.linspace(xmin, xmax, n)
# Compute curves
def f(x0,sigma):
return 1./(sigma * np.sqrt(2.*np.pi)) * np.exp( -(x - x0)**2/ (2.*sigma*sigma))
outputs = [x]
for tmp in tables:
data = [ [ x[6], 2.*x[7] ] for x in tmp if x[7] ]
data = np.array(data)
y = f(1., 1.) - f(1.,1.)
for a,b in data:
y += f(a,b)
outputs.append(y)
print("#+NAME: dmc-tz-curves")
for line in np.transpose(np.array(outputs)):
to_print = [ "%15.8e"%(X) for X in list(line) ]
print("| %s |"%("|".join(to_print)))
2020-06-26 15:19:33 +02:00
#+end_src
#+NAME: dmc-tz-curves
| -3.08061680e+01| 3.80551867e-49| 9.94413269e-04|1.01462342e-140| 1.20577406e-01 |
| -3.07633054e+01| 5.88621369e-49| 1.01120151e-03|2.97905167e-140| 1.23477112e-01 |
| -3.07204428e+01| 9.09667276e-49| 1.02824518e-03|8.73104273e-140| 1.26381475e-01 |
| -3.06775802e+01| 1.40460270e-48| 1.04554776e-03|2.55428360e-139| 1.29287577e-01 |
| -3.06347176e+01| 2.16694960e-48| 1.06311281e-03|7.45911051e-139| 1.32192434e-01 |
| -3.05918551e+01| 3.34016945e-48| 1.08094391e-03|2.17430213e-138| 1.35092994e-01 |
| -3.05489925e+01| 5.14413752e-48| 1.09904469e-03|6.32656053e-138| 1.37986144e-01 |
| -3.05061299e+01| 7.91554864e-48| 1.11741884e-03|1.83751277e-137| 1.40868716e-01 |
| -3.04632673e+01| 1.21695314e-47| 1.13607008e-03|5.32731026e-137| 1.43737491e-01 |
| -3.04204047e+01| 1.86935192e-47| 1.15500221e-03|1.54170237e-136| 1.46589204e-01 |
| -3.03775421e+01| 2.86901396e-47| 1.17421904e-03|4.45356722e-136| 1.49420554e-01 |
| -3.03346795e+01| 4.39945253e-47| 1.19372446e-03|1.28419333e-135| 1.52228203e-01 |
| -3.02918169e+01| 6.74045155e-47| 1.21352241e-03|3.69630441e-135| 1.55008789e-01 |
| -3.02489543e+01| 1.03181949e-46| 1.23361686e-03|1.06198890e-134| 1.57758931e-01 |
| -3.02060918e+01| 1.57813025e-46| 1.25401186e-03|3.04570016e-134| 1.60475231e-01 |
| -3.01632292e+01| 2.41160592e-46| 1.27471150e-03|8.71905146e-134| 1.63154288e-01 |
| -3.01203666e+01| 3.68208848e-46| 1.29571993e-03|2.49153080e-133| 1.65792698e-01 |
| -3.00775040e+01| 5.61702659e-46| 1.31704134e-03|7.10686726e-133| 1.68387068e-01 |
| -3.00346414e+01| 8.56136711e-46| 1.33868001e-03|2.02350868e-132| 1.70934016e-01 |
| -2.99917788e+01| 1.30377948e-45| 1.36064024e-03|5.75104630e-132| 1.73430183e-01 |
| -2.99489162e+01| 1.98376189e-45| 1.38292642e-03|1.63156200e-131| 1.75872241e-01 |
| -2.99060536e+01| 3.01577769e-45| 1.40554297e-03|4.62035369e-131| 1.78256896e-01 |
| -2.98631911e+01| 4.58071728e-45| 1.42849440e-03|1.30605597e-130| 1.80580898e-01 |
| -2.98203285e+01| 6.95171616e-45| 1.45178526e-03|3.68521880e-130| 1.82841050e-01 |
| -2.97774659e+01| 1.05408336e-44| 1.47542018e-03|1.03795779e-129| 1.85034210e-01 |
| -2.97346033e+01| 1.59691670e-44| 1.49940383e-03|2.91817297e-129| 1.87157305e-01 |
| -2.96917407e+01| 2.41720758e-44| 1.52374097e-03|8.18949825e-129| 1.89207333e-01 |
| -2.96488781e+01| 3.65569551e-44| 1.54843640e-03|2.29413242e-128| 1.91181373e-01 |
| -2.96060155e+01| 5.52395921e-44| 1.57349502e-03|6.41496948e-128| 1.93076588e-01 |
| -2.95631529e+01| 8.33979339e-44| 1.59892175e-03|1.79054661e-127| 1.94890237e-01 |
| -2.95202903e+01| 1.25801118e-43| 1.62472164e-03|4.98874829e-127| 1.96619679e-01 |
| -2.94774278e+01| 1.89599894e-43| 1.65089975e-03|1.38743446e-126| 1.98262378e-01 |
| -2.94345652e+01| 2.85506540e-43| 1.67746125e-03|3.85166305e-126| 1.99815913e-01 |
| -2.93917026e+01| 4.29554639e-43| 1.70441136e-03|1.06733075e-125| 2.01277979e-01 |
| -2.93488400e+01| 6.45721349e-43| 1.73175540e-03|2.95232850e-125| 2.02646397e-01 |
| -2.93059774e+01| 9.69831440e-43| 1.75949874e-03|8.15164509e-125| 2.03919116e-01 |
| -2.92631148e+01| 1.45536442e-42| 1.78764683e-03|2.24667768e-124| 2.05094223e-01 |
| -2.92202522e+01| 2.18208482e-42| 1.81620521e-03|6.18089267e-124| 2.06169942e-01 |
| -2.91773896e+01| 3.26885671e-42| 1.84517949e-03|1.69737014e-123| 2.07144642e-01 |
| -2.91345270e+01| 4.89265417e-42| 1.87457535e-03|4.65282629e-123| 2.08016839e-01 |
| -2.90916645e+01| 7.31673855e-42| 1.90439857e-03|1.27312792e-122| 2.08785203e-01 |
| -2.90488019e+01| 1.09323854e-41| 1.93465500e-03|3.47730010e-122| 2.09448559e-01 |
| -2.90059393e+01| 1.63206223e-41| 1.96535059e-03|9.48041235e-122| 2.10005890e-01 |
| -2.89630767e+01| 2.43434918e-41| 1.99649134e-03|2.58004455e-121| 2.10456338e-01 |
| -2.89202141e+01| 3.62788417e-41| 2.02808338e-03|7.00877484e-121| 2.10799212e-01 |
| -2.88773515e+01| 5.40192230e-41| 2.06013289e-03|1.90051777e-120| 2.11033983e-01 |
| -2.88344889e+01| 8.03651270e-41| 2.09264617e-03|5.14418629e-120| 2.11160290e-01 |
| -2.87916263e+01| 1.19456921e-40| 2.12562960e-03|1.38987698e-119| 2.11177938e-01 |
| -2.87487637e+01| 1.77410525e-40| 2.15908964e-03|3.74844345e-119| 2.11086900e-01 |
| -2.87059012e+01| 2.63252088e-40| 2.19303286e-03|1.00911460e-118| 2.10887318e-01 |
| -2.86630386e+01| 3.90291102e-40| 2.22746592e-03|2.71172058e-118| 2.10579500e-01 |
| -2.86201760e+01| 5.78135790e-40| 2.26239559e-03|7.27384951e-118| 2.10163922e-01 |
| -2.85773134e+01| 8.55648595e-40| 2.29782870e-03|1.94759481e-117| 2.09641224e-01 |
| -2.85344508e+01| 1.26527640e-39| 2.33377223e-03|5.20532478e-117| 2.09012211e-01 |
| -2.84915882e+01| 1.86938932e-39| 2.37023323e-03|1.38871133e-116| 2.08277849e-01 |
| -2.84487256e+01| 2.75955138e-39| 2.40721886e-03|3.69820559e-116| 2.07439263e-01 |
| -2.84058630e+01| 4.07006734e-39| 2.44473639e-03|9.83071365e-116| 2.06497736e-01 |
| -2.83630005e+01| 5.99776002e-39| 2.48279320e-03|2.60851877e-115| 2.05454702e-01 |
| -2.83201379e+01| 8.83081844e-39| 2.52139677e-03|6.90904165e-115| 2.04311746e-01 |
| -2.82772753e+01| 1.29908392e-38| 2.56055469e-03|1.82665521e-114| 2.03070598e-01 |
| -2.82344127e+01| 1.90940405e-38| 2.60027467e-03|4.82070186e-114| 2.01733130e-01 |
| -2.81915501e+01| 2.80403128e-38| 2.64056454e-03|1.26992739e-113| 2.00301348e-01 |
| -2.81486875e+01| 4.11426487e-38| 2.68143222e-03|3.33935379e-113| 1.98777393e-01 |
| -2.81058249e+01| 6.03150959e-38| 2.72288577e-03|8.76518122e-113| 1.97163528e-01 |
| -2.80629623e+01| 8.83454481e-38| 2.76493336e-03|2.29654146e-112| 1.95462140e-01 |
| -2.80200997e+01| 1.29290530e-37| 2.80758330e-03|6.00623895e-112| 1.93675729e-01 |
| -2.79772372e+01| 1.89048672e-37| 2.85084399e-03|1.56799923e-111| 1.91806904e-01 |
| -2.79343746e+01| 2.76188079e-37| 2.89472399e-03|4.08605314e-111| 1.89858375e-01 |
| -2.78915120e+01| 4.03144378e-37| 2.93923196e-03|1.06286254e-110| 1.87832950e-01 |
| -2.78486494e+01| 5.87950370e-37| 2.98437670e-03|2.75972058e-110| 1.85733524e-01 |
| -2.78057868e+01| 8.56732236e-37| 3.03016715e-03|7.15266771e-110| 1.83563074e-01 |
| -2.77629242e+01| 1.24730864e-36| 3.07661236e-03|1.85048646e-109| 1.81324653e-01 |
| -2.77200616e+01| 1.81437532e-36| 3.12372154e-03|4.77879827e-109| 1.79021382e-01 |
| -2.76771990e+01| 2.63696711e-36| 3.17150403e-03|1.23187434e-108| 1.76656442e-01 |
| -2.76343364e+01| 3.82918789e-36| 3.21996929e-03|3.16977944e-108| 1.74233067e-01 |
| -2.75914739e+01| 5.55562625e-36| 3.26912694e-03|8.14154080e-108| 1.71754540e-01 |
| -2.75486113e+01| 8.05348299e-36| 3.31898675e-03|2.08736832e-107| 1.69224178e-01 |
| -2.75057487e+01| 1.16643046e-35| 3.36955861e-03|5.34203214e-107| 1.66645333e-01 |
| -2.74628861e+01| 1.68794518e-35| 3.42085258e-03|1.36467372e-106| 1.64021381e-01 |
| -2.74200235e+01| 2.44051907e-35| 3.47287886e-03|3.47989457e-106| 1.61355713e-01 |
| -2.73771609e+01| 3.52557902e-35| 3.52564781e-03|8.85764495e-106| 1.58651732e-01 |
| -2.73342983e+01| 5.08865587e-35| 3.57916992e-03|2.25053294e-105| 1.55912842e-01 |
| -2.72914357e+01| 7.33837822e-35| 3.63345587e-03|5.70778236e-105| 1.53142442e-01 |
| -2.72485731e+01| 1.05735660e-34| 3.68851646e-03|1.44498840e-104| 1.50343922e-01 |
| -2.72057106e+01| 1.52218435e-34| 3.74436269e-03|3.65154148e-104| 1.47520652e-01 |
| -2.71628480e+01| 2.18946196e-34| 3.80100568e-03|9.21092069e-104| 1.44675978e-01 |
| -2.71199854e+01| 3.14653044e-34| 3.85845676e-03|2.31923508e-103| 1.41813217e-01 |
| -2.70771228e+01| 4.51804811e-34| 3.91672739e-03|5.82909889e-103| 1.38935646e-01 |
| -2.70342602e+01| 6.48177789e-34| 3.97582921e-03|1.46242297e-102| 1.36046500e-01 |
| -2.69913976e+01| 9.29098631e-34| 4.03577404e-03|3.66234710e-102| 1.33148967e-01 |
| -2.69485350e+01| 1.33061948e-33| 4.09657386e-03|9.15505437e-102| 1.30246179e-01 |
| -2.69056724e+01| 1.90401477e-33| 4.15824082e-03|2.28442697e-101| 1.27341210e-01 |
| -2.68628098e+01| 2.72214421e-33| 4.22078728e-03|5.68995134e-101| 1.24437068e-01 |
| -2.68199473e+01| 3.88844829e-33| 4.28422575e-03|1.41466872e-100| 1.21536692e-01 |
| -2.67770847e+01| 5.54965399e-33| 4.34856892e-03|3.51087911e-100| 1.18642950e-01 |
| -2.67342221e+01| 7.91370517e-33| 4.41382967e-03|8.69744965e-100| 1.15758631e-01 |
| -2.66913595e+01| 1.12750430e-32| 4.48002109e-03| 2.15071516e-99| 1.12886441e-01 |
| -2.66484969e+01| 1.60502177e-32| 4.54715641e-03| 5.30870744e-99| 1.10029004e-01 |
| -2.66056343e+01| 2.28280087e-32| 4.61524910e-03| 1.30800563e-98| 1.07188855e-01 |
| -2.65627717e+01| 3.24399004e-32| 4.68431278e-03| 3.21695776e-98| 1.04368436e-01 |
| -2.65199091e+01| 4.60590924e-32| 4.75436130e-03| 7.89761628e-98| 1.01570098e-01 |
| -2.64770466e+01| 6.53394719e-32| 4.82540868e-03| 1.93535939e-97| 9.87960941e-02 |
| -2.64341840e+01| 9.26105034e-32| 4.89746915e-03| 4.73415139e-97| 9.60485817e-02 |
| -2.63913214e+01| 1.31150289e-31| 4.97055714e-03| 1.15594610e-96| 9.33296167e-02 |
| -2.63484588e+01| 1.85567808e-31| 5.04468728e-03| 2.81739638e-96| 9.06411547e-02 |
| -2.63055962e+01| 2.62337518e-31| 5.11987440e-03| 6.85445998e-96| 8.79850493e-02 |
| -2.62627336e+01| 3.70546361e-31| 5.19613356e-03| 1.66461369e-95| 8.53630508e-02 |
| -2.62198710e+01| 5.22936652e-31| 5.27348000e-03| 4.03523287e-95| 8.27768065e-02 |
| -2.61770084e+01| 7.37360708e-31| 5.35192918e-03| 9.76424499e-95| 8.02278597e-02 |
| -2.61341458e+01| 1.03880799e-30| 5.43149678e-03| 2.35843362e-94| 7.77176503e-02 |
| -2.60912833e+01| 1.46222752e-30| 5.51219869e-03| 5.68621886e-94| 7.52475146e-02 |
| -2.60484207e+01| 2.05645403e-30| 5.59405101e-03| 1.36847986e-93| 7.28186863e-02 |
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| 9.55010144e-01| 4.73140439e+00| 4.41432909e+00| 1.35182661e+01| 4.18344110e+00 |
| 9.97872733e-01| 4.20331766e+00| 4.26404400e+00| 1.29057997e+01| 4.20962690e+00 |
| 1.04073532e+00| 3.55514393e+00| 4.11900300e+00| 1.15393878e+01| 4.22201605e+00 |
| 1.08359791e+00| 2.87566959e+00| 3.97958441e+00| 1.00519992e+01| 4.21698935e+00 |
| 1.12646050e+00| 2.28902955e+00| 3.84691548e+00| 8.76084203e+00| 4.19154072e+00 |
| 1.16932309e+00| 1.87505479e+00| 3.72266752e+00| 7.67141878e+00| 4.14341437e+00 |
| 1.21218568e+00| 1.64700298e+00| 3.60882624e+00| 6.77719838e+00| 4.07119560e+00 |
| 1.25504826e+00| 1.57054636e+00| 3.50747849e+00| 6.18676251e+00| 3.97435718e+00 |
| 1.29791085e+00| 1.59517787e+00| 3.42063299e+00| 6.02709032e+00| 3.85326651e+00 |
| 1.34077344e+00| 1.67691445e+00| 3.35007593e+00| 6.35062923e+00| 3.70916004e+00 |
| 1.38363603e+00| 1.78651548e+00| 3.29725297e+00| 7.13155845e+00| 3.54408941e+00 |
| 1.42649862e+00| 1.90786495e+00| 3.26316739e+00| 8.25837774e+00| 3.36084153e+00 |
| 1.46936121e+00| 2.03313994e+00| 3.24828696e+00| 9.47690277e+00| 3.16283205e+00 |
| 1.51222380e+00| 2.15870544e+00| 3.25245794e+00| 1.03887926e+01| 2.95397111e+00 |
| 1.55508638e+00| 2.28277027e+00| 3.27483049e+00| 1.06155837e+01| 2.73850129e+00 |
| 1.59794897e+00| 2.40443461e+00| 3.31380583e+00| 1.00418172e+01| 2.52081138e+00 |
| 1.64081156e+00| 2.52357039e+00| 3.36701812e+00| 8.90129866e+00| 2.30523457e+00 |
| 1.68367415e+00| 2.64147319e+00| 3.43136494e+00| 7.60488960e+00| 2.09584391e+00 |
| 1.72653674e+00| 2.76391421e+00| 3.50309729e+00| 6.47688004e+00| 1.89626168e+00 |
| 1.76939933e+00| 2.91270300e+00| 3.57797409e+00| 5.62771776e+00| 1.70949977e+00 |
| 1.81226192e+00| 3.15587576e+00| 3.65147834e+00| 5.00712155e+00| 1.53784580e+00 |
| 1.85512450e+00| 3.64697362e+00| 3.71908267e+00| 4.51961329e+00| 1.38280504e+00 |
| 1.89798709e+00| 4.59492828e+00| 3.77654351e+00| 4.09614511e+00| 1.24510125e+00 |
| 1.94084968e+00| 6.05459682e+00| 3.82019647e+00| 3.70643413e+00| 1.12473262e+00 |
| 1.98371227e+00| 7.64355143e+00| 3.84722283e+00| 3.34461071e+00| 1.02107269e+00 |
| 2.02657486e+00| 8.61516745e+00| 3.85585823e+00| 3.01431493e+00| 9.33001995e-01 |
| 2.06943745e+00| 8.46304747e+00| 3.84552093e+00| 2.72046780e+00| 8.59054072e-01 |
| 2.11230004e+00| 7.42468651e+00| 3.81684676e+00| 2.46598606e+00| 7.97560498e-01 |
| 2.15516262e+00| 6.22011591e+00| 3.77163040e+00| 2.25090155e+00| 7.46781961e-01 |
| 2.19802521e+00| 5.38275612e+00| 3.71268484e+00| 2.07253821e+00| 7.05016443e-01 |
| 2.24088780e+00| 4.98089366e+00| 3.64364189e+00| 1.92616431e+00| 6.70679848e-01 |
| 2.28375039e+00| 4.83081289e+00| 3.56872323e+00| 1.80581486e+00| 6.42358435e-01 |
| 2.32661298e+00| 4.76278208e+00| 3.49251229e+00| 1.70508783e+00| 6.18835559e-01 |
| 2.36947557e+00| 4.70189818e+00| 3.41975259e+00| 1.61779783e+00| 5.99097291e-01 |
| 2.41233816e+00| 4.63386460e+00| 3.35518685e+00| 1.53844090e+00| 5.82322441e-01 |
| 2.45520074e+00| 4.56196863e+00| 3.30343636e+00| 1.46247500e+00| 5.67862500e-01 |
| 2.49806333e+00| 4.48618445e+00| 3.26890412e+00| 1.38644766e+00| 5.55216381e-01 |
| 2.54092592e+00| 4.39806556e+00| 3.25567218e+00| 1.30800990e+00| 5.44003792e-01 |
| 2.58378851e+00| 4.28334282e+00| 3.26735755e+00| 1.22585105e+00| 5.33939929e-01 |
| 2.62665110e+00| 4.12790585e+00| 3.30689625e+00| 1.13958092e+00| 5.24813121e-01 |
| 2.66951369e+00| 3.92414829e+00| 3.37624241e+00| 1.04957786e+00| 5.16466150e-01 |
| 2.71237628e+00| 3.67515373e+00| 3.47599776e+00| 9.56816682e-01| 5.08781386e-01 |
| 2.75523886e+00| 3.39522874e+00| 3.60502160e+00| 8.62687806e-01| 5.01669398e-01 |
| 2.79810145e+00| 3.10678937e+00| 3.76010270e+00| 7.68818544e-01| 4.95060558e-01 |
| 2.84096404e+00| 2.83495825e+00| 3.93579247e+00| 6.76906741e-01| 4.88899025e-01 |
| 2.88382663e+00| 2.60187887e+00| 4.12449462e+00| 5.88575998e-01| 4.83138573e-01 |
| 2.92668922e+00| 2.42253214e+00| 4.31687361e+00| 5.05259694e-01| 4.77739750e-01 |
| 2.96955181e+00| 2.30299355e+00| 4.50258738e+00| 4.28118215e-01| 4.72667993e-01 |
| 3.01241440e+00| 2.24106761e+00| 4.67127772e+00| 3.57990640e-01| 4.67892391e-01 |
| 3.05527698e+00| 2.22851123e+00| 4.81368394e+00| 2.95379068e-01| 4.63384874e-01 |
| 3.09813957e+00| 2.25381288e+00| 4.92269877e+00| 2.40461176e-01| 4.59119690e-01 |
| 3.14100216e+00| 2.30476658e+00| 4.99417815e+00| 1.93124850e-01| 4.55073045e-01 |
| 3.18386475e+00| 2.37217405e+00| 5.02735182e+00| 1.53017817e-01| 4.51222860e-01 |
| 3.22672734e+00| 2.47227088e+00| 5.02475563e+00| 1.19605247e-01| 4.47548599e-01 |
| 3.26958993e+00| 2.76529721e+00| 4.99170033e+00| 9.22289583e-02| 4.44031131e-01 |
| 3.31245252e+00| 3.79191348e+00| 4.93538313e+00| 7.01630868e-02| 4.40652620e-01 |
| 3.35531511e+00| 6.11873105e+00| 4.86381314e+00| 5.26625490e-02| 4.37396436e-01 |
| 3.39817769e+00| 8.69676240e+00| 4.78474636e+00| 3.90021115e-02| 4.34247074e-01 |
| 3.44104028e+00| 8.96591474e+00| 4.70480555e+00| 2.85052635e-02| 4.31190082e-01 |
| 3.48390287e+00| 6.61554413e+00| 4.62890382e+00| 2.05631883e-02| 4.28211996e-01 |
| 3.52676546e+00| 4.11535152e+00| 4.56001636e+00| 1.46449272e-02| 4.25300280e-01 |
| 3.56962805e+00| 2.89423404e+00| 4.49927079e+00| 1.03003073e-02| 4.22443270e-01 |
| 3.61249064e+00| 2.52146567e+00| 4.44627207e+00| 7.15739347e-03| 4.19630127e-01 |
| 3.65535323e+00| 2.38742118e+00| 4.39955061e+00| 4.91619318e-03| 4.16850781e-01 |
| 3.69821581e+00| 2.28114103e+00| 4.35702452e+00| 3.34015271e-03| 4.14095895e-01 |
| 3.74107840e+00| 2.17792109e+00| 4.31639166e+00| 2.24670164e-03| 4.11356818e-01 |
| 3.78394099e+00| 2.10610172e+00| 4.27540437e+00| 1.49779431e-03| 4.08625550e-01 |
| 3.82680358e+00| 2.13428346e+00| 4.23201748e+00| 9.91101042e-04| 4.05894700e-01 |
| 3.86966617e+00| 2.37169607e+00| 4.18443121e+00| 6.52259045e-04| 4.03157460e-01 |
| 3.91252876e+00| 2.91917713e+00| 4.13106769e+00| 4.28439304e-04| 4.00407567e-01 |
| 3.95539135e+00| 3.75431171e+00| 4.07052493e+00| 2.83478083e-04| 3.97639278e-01 |
| 3.99825393e+00| 4.63107517e+00| 4.00154480e+00| 1.95074398e-04| 3.94847339e-01 |
| 4.04111652e+00| 5.14185327e+00| 3.92301798e+00| 1.55286339e-04| 3.92026962e-01 |
| 4.08397911e+00| 4.97391918e+00| 3.83403263e+00| 1.77141474e-04| 3.89173798e-01 |
| 4.12684170e+00| 4.15606485e+00| 3.73395879e+00| 3.13117649e-04| 3.86283918e-01 |
| 4.16970429e+00| 3.05029800e+00| 3.62254967e+00| 6.95993162e-04| 3.83353791e-01 |
| 4.21256688e+00| 2.10813952e+00| 3.50003661e+00| 1.61892806e-03| 3.80380263e-01 |
| 4.25542947e+00| 1.64166225e+00| 3.36719476e+00| 3.67778847e-03| 3.77360540e-01 |
| 4.29829205e+00| 1.76158958e+00| 3.22536208e+00| 7.99989678e-03| 3.74292172e-01 |
| 4.34115464e+00| 2.39966524e+00| 3.07640285e+00| 1.65712171e-02| 3.71173036e-01 |
| 4.38401723e+00| 3.30444285e+00| 2.92261612e+00| 3.26381117e-02| 3.68001320e-01 |
| 4.42687982e+00| 4.06621175e+00| 2.76659859e+00| 6.10935680e-02| 3.64775513e-01 |
| 4.46974241e+00| 4.28520913e+00| 2.61107798e+00| 1.08668175e-01| 3.61494386e-01 |
| 4.51260500e+00| 3.81813604e+00| 2.45873646e+00| 1.83664193e-01| 3.58156985e-01 |
| 4.55546759e+00| 2.87223642e+00| 2.31204410e+00| 2.94954061e-01| 3.54762617e-01 |
| 4.59833017e+00| 1.83787556e+00| 2.17311950e+00| 4.50079529e-01| 3.51310840e-01 |
| 4.64119276e+00| 1.02356136e+00| 2.04362989e+00| 6.52571425e-01| 3.47801450e-01 |
| 4.68405535e+00| 5.25656530e-01| 1.92473684e+00| 8.99021995e-01| 3.44234472e-01 |
| 4.72691794e+00| 2.80531329e-01| 1.81708768e+00| 1.17683578e+00| 3.40610153e-01 |
| 4.76978053e+00| 1.80453047e-01| 1.72084744e+00| 1.46374226e+00| 3.36928950e-01 |
| 4.81264312e+00| 1.45190216e-01| 1.63576224e+00| 1.72988215e+00| 3.33191519e-01 |
| 4.85550571e+00| 1.33945501e-01| 1.56124313e+00| 1.94254712e+00| 3.29398712e-01 |
| 4.89836829e+00| 1.31016257e-01| 1.49645920e+00| 2.07266800e+00| 3.25551561e-01 |
| 4.94123088e+00| 1.31545241e-01| 1.44042969e+00| 2.10131445e+00| 3.21651276e-01 |
| 4.98409347e+00| 1.34196651e-01| 1.39210733e+00| 2.02420959e+00| 3.17699233e-01 |
| 5.02695606e+00| 1.38541981e-01| 1.35044769e+00| 1.85277648e+00| 3.13696966e-01 |
| 5.06981865e+00| 1.44355237e-01| 1.31446164e+00| 1.61136418e+00| 3.09646159e-01 |
| 5.11268124e+00| 1.51462095e-01| 1.28325100e+00| 1.33158073e+00| 3.05548640e-01 |
| 5.15554383e+00| 1.59711649e-01| 1.25602856e+00| 1.04554906e+00| 3.01406368e-01 |
| 5.19840641e+00| 1.68969713e-01| 1.23212519e+00| 7.80053618e-01| 2.97221431e-01 |
| 5.24126900e+00| 1.79115447e-01| 1.21098712e+00| 5.52977696e-01| 2.92996031e-01 |
| 5.28413159e+00| 1.90038672e-01| 1.19216657e+00| 3.72472226e-01| 2.88732483e-01 |
| 5.32699418e+00| 2.01637562e-01| 1.17530837e+00| 2.38387399e-01| 2.84433200e-01 |
| 5.36985677e+00| 2.13816657e-01| 1.16013514e+00| 1.44969225e-01| 2.80100691e-01 |
| 5.41271936e+00| 2.26485175e-01| 1.14643236e+00| 8.37667105e-02| 2.75737548e-01 |
| 5.45558195e+00| 2.39555601e-01| 1.13403471e+00| 4.59907219e-02| 2.71346440e-01 |
| 5.49844453e+00| 2.52942542e-01| 1.12281418e+00| 2.39923128e-02| 2.66930106e-01 |
| 5.54130712e+00| 2.66561819e-01| 1.11267013e+00| 1.18926087e-02| 2.62491346e-01 |
| 5.58416971e+00| 2.80329794e-01| 1.10352136e+00| 5.60125401e-03| 2.58033010e-01 |
| 5.62703230e+00| 2.94162915e-01| 1.09529993e+00| 2.50666640e-03| 2.53557996e-01 |
| 5.66989489e+00| 3.07977451e-01| 1.08794657e+00| 1.06588648e-03| 2.49069237e-01 |
| 5.71275748e+00| 3.21689413e-01| 1.08140718e+00| 4.30654043e-04| 2.44569696e-01 |
| 5.75562007e+00| 3.35214641e-01| 1.07563041e+00| 1.65329101e-04| 2.40062357e-01 |
| 5.79848265e+00| 3.48469034e-01| 1.07056594e+00| 6.03077837e-05| 2.35550216e-01 |
| 5.84134524e+00| 3.61368913e-01| 1.06616325e+00| 2.09026289e-05| 2.31036279e-01 |
| 5.88420783e+00| 3.73831507e-01| 1.06237080e+00| 6.88386546e-06| 2.26523547e-01 |
| 5.92707042e+00| 3.85775565e-01| 1.05913558e+00| 2.15411469e-06| 2.22015016e-01 |
| 5.96993301e+00| 3.97122145e-01| 1.05640276e+00| 6.40490829e-07| 2.17513664e-01 |
| 6.01279560e+00| 4.07795734e-01| 1.05411553e+00| 1.80955419e-07| 2.13022450e-01 |
| 6.05565819e+00| 4.17726081e-01| 1.05221516e+00| 4.85806916e-08| 2.08544301e-01 |
| 6.09852077e+00| 4.26851609e-01| 1.05064099e+00| 1.23948858e-08| 2.04082112e-01 |
| 6.14138336e+00| 4.35126165e-01| 1.04933069e+00| 3.00652916e-09| 1.99638735e-01 |
| 6.18424595e+00| 4.42532493e-01| 1.04822040e+00| 6.94090035e-10| 1.95216977e-01 |
| 6.22710854e+00| 4.49108244e-01| 1.04724512e+00| 1.53050843e-10| 1.90819589e-01 |
| 6.26997113e+00| 4.54993651e-01| 1.04633902e+00| 3.26112901e-11| 1.86449268e-01 |
| 6.31283372e+00| 4.60513336e-01| 1.04543583e+00| 6.97020408e-12| 1.82108645e-01 |
| 6.35569631e+00| 4.66306254e-01| 1.04446932e+00| 1.65884104e-12| 1.77800284e-01 |
| 6.39855889e+00| 4.73513983e-01| 1.04337376e+00| 5.27449743e-13| 1.73526677e-01 |
| 6.44142148e+00| 4.84023844e-01| 1.04208438e+00| 2.41706107e-13| 1.69290239e-01 |
| 6.48428407e+00| 5.00735527e-01| 1.04053798e+00| 1.38657343e-13| 1.65093306e-01 |
| 6.52714666e+00| 5.27777777e-01| 1.03867337e+00| 8.62355112e-14| 1.60938128e-01 |
| 6.57000925e+00| 5.70553409e-01| 1.03643193e+00| 5.47435604e-14| 1.56826868e-01 |
| 6.61287184e+00| 6.35456068e-01| 1.03375819e+00| 3.48440565e-14| 1.52761599e-01 |
| 6.65573443e+00| 7.29109945e-01| 1.03060024e+00| 2.21349526e-14| 1.48744303e-01 |
| 6.69859702e+00| 8.57063196e-01| 1.02691033e+00| 1.40186574e-14| 1.44776863e-01 |
| 6.74145960e+00| 1.02202817e+00| 1.02264527e+00| 8.84921330e-15| 1.40861069e-01 |
| 6.78432219e+00| 1.22198119e+00| 1.01776688e+00| 5.56737223e-15| 1.36998608e-01 |
| 6.82718478e+00| 1.44864101e+00| 1.01224238e+00| 3.49090883e-15| 1.33191071e-01 |
| 6.87004737e+00| 1.68693732e+00| 1.00604473e+00| 2.18156669e-15| 1.29439943e-01 |
| 6.91290996e+00| 1.91596903e+00| 9.99152960e-01| 1.35875155e-15| 1.25746611e-01 |
| 6.95577255e+00| 2.11160832e+00| 9.91552338e-01| 8.43437984e-16| 1.22112357e-01 |
| 6.99863514e+00| 2.25040589e+00| 9.83234606e-01| 5.21804469e-16| 1.18538362e-01 |
| 7.04149772e+00| 2.31396171e+00| 9.74198067e-01| 3.21739194e-16| 1.15025701e-01 |
| 7.08436031e+00| 2.29264766e+00| 9.64447645e-01| 1.97715939e-16| 1.11575351e-01 |
| 7.12722290e+00| 2.18764707e+00| 9.53994868e-01| 1.21093527e-16| 1.08188184e-01 |
| 7.17008549e+00| 2.01071911e+00| 9.42857792e-01| 7.39165543e-17| 1.04864971e-01 |
| 7.21294808e+00| 1.78175693e+00| 9.31060854e-01| 4.49680478e-17| 1.01606387e-01 |
| 7.25581067e+00| 1.52484385e+00| 9.18634673e-01| 2.72651500e-17| 9.84130037e-02 |
| 7.29867326e+00| 1.26388932e+00| 9.05615778e-01| 1.64760569e-17| 9.52852988e-02 |
| 7.34153584e+00| 1.01892840e+00| 8.92046294e-01| 9.92293653e-18| 9.22236539e-02 |
| 7.38439843e+00| 8.03833547e-01| 8.77973564e-01| 5.95619187e-18| 8.92283575e-02 |
| 7.42726102e+00| 6.25678034e-01| 8.63449728e-01| 3.56318754e-18| 8.62996069e-02 |
| 7.47012361e+00| 4.85510212e-01| 8.48531261e-01| 2.12446813e-18| 8.34375105e-02 |
| 7.51298620e+00| 3.79997785e-01| 8.33278472e-01| 1.26241834e-18| 8.06420905e-02 |
| 7.55584879e+00| 3.03335106e-01| 8.17754968e-01| 7.47649256e-19| 7.79132852e-02 |
| 7.59871138e+00| 2.48929802e-01| 8.02027102e-01| 4.41300127e-19| 7.52509515e-02 |
| 7.64157396e+00| 2.10601481e-01| 7.86163392e-01| 2.59604213e-19| 7.26548683e-02 |
| 7.68443655e+00| 1.83237816e-01| 7.70233933e-01| 1.52205714e-19| 7.01247391e-02 |
| 7.72729914e+00| 1.62999801e-01| 7.54309802e-01| 8.89388915e-20| 6.76601950e-02 |
| 7.77016173e+00| 1.47231511e-01| 7.38462457e-01| 5.17957355e-20| 6.52607976e-02 |
| 7.81302432e+00| 1.34226498e-01| 7.22763148e-01| 3.00633819e-20| 6.29260428e-02 |
| 7.85588691e+00| 1.22963342e-01| 7.07282333e-01| 1.73909457e-20| 6.06553632e-02 |
| 7.89874950e+00| 1.12874675e-01| 6.92089109e-01| 1.00265171e-20| 5.84481320e-02 |
| 7.94161208e+00| 1.03674428e-01| 6.77250667e-01| 5.76127409e-21| 5.63036657e-02 |
| 7.98447467e+00| 9.52432819e-02| 6.62831766e-01| 3.29935093e-21| 5.42212281e-02 |
| 8.02733726e+00| 8.75609151e-02| 6.48894232e-01| 1.88312878e-21| 5.22000327e-02 |
| 8.07019985e+00| 8.06712545e-02| 6.35496499e-01| 1.07120618e-21| 5.02392470e-02 |
| 8.11306244e+00| 7.46689595e-02| 6.22693168e-01| 6.07306110e-22| 4.83379947e-02 |
| 8.15592503e+00| 6.96987135e-02| 6.10534613e-01| 3.43149815e-22| 4.64953600e-02 |
| 8.19878762e+00| 6.59619017e-02| 5.99066618e-01| 1.93241956e-22| 4.47103900e-02 |
| 8.24165020e+00| 6.37274462e-02| 5.88330052e-01| 1.08457757e-22| 4.29820985e-02 |
| 8.28451279e+00| 6.33451191e-02| 5.78360590e-01| 6.06682328e-23| 4.13094685e-02 |
| 8.32737538e+00| 6.52611119e-02| 5.69188468e-01| 3.38223367e-23| 3.96914558e-02 |
| 8.37023797e+00| 7.00377283e-02| 5.60838278e-01| 1.87926233e-23| 3.81269920e-02 |
| 8.41310056e+00| 7.83825587e-02| 5.53328811e-01| 1.04066931e-23| 3.66149870e-02 |
| 8.45596315e+00| 9.11978325e-02| 5.46672932e-01| 5.74353960e-24| 3.51543323e-02 |
| 8.49882574e+00| 1.09667217e-01| 5.40877505e-01| 3.15927935e-24| 3.37439036e-02 |
| 8.54168832e+00| 1.35402255e-01| 5.35943349e-01| 1.73196047e-24| 3.23825634e-02 |
| 8.58455091e+00| 1.70667663e-01| 5.31865242e-01| 9.46301344e-25| 3.10691641e-02 |
| 8.62741350e+00| 2.18684405e-01| 5.28631964e-01| 5.15302768e-25| 2.98025499e-02 |
| 8.67027609e+00| 2.83962218e-01| 5.26226370e-01| 2.79664299e-25| 2.85815596e-02 |
| 8.71313868e+00| 3.72537495e-01| 5.24625516e-01| 1.51270109e-25| 2.74050286e-02 |
| 8.75600127e+00| 4.91904413e-01| 5.23800813e-01| 8.15475181e-26| 2.62717917e-02 |
| 8.79886386e+00| 6.50369849e-01| 5.23718222e-01| 4.38136981e-26| 2.51806847e-02 |
| 8.84172644e+00| 8.55599280e-01| 5.24338488e-01| 2.34612210e-26| 2.41305465e-02 |
| 8.88458903e+00| 1.11230936e+00| 5.25617402e-01| 1.25208222e-26| 2.31202212e-02 |
| 8.92745162e+00| 1.41940973e+00| 5.27506110e-01| 6.65972996e-27| 2.21485599e-02 |
| 8.97031421e+00| 1.76731530e+00| 5.29951445e-01| 3.53038386e-27| 2.12144220e-02 |
| 9.01317680e+00| 2.13645695e+00| 5.32896295e-01| 1.86521446e-27| 2.03166773e-02 |
| 9.05603939e+00| 2.49799597e+00| 5.36280008e-01| 9.82148493e-28| 1.94542074e-02 |
| 9.09890198e+00| 2.81726268e+00| 5.40038812e-01| 5.15426890e-28| 1.86259068e-02 |
| 9.14176456e+00| 3.05956416e+00| 5.44106277e-01| 2.69586739e-28| 1.78306844e-02 |
| 9.18462715e+00| 3.19704499e+00| 5.48413789e-01| 1.40530799e-28| 1.70674646e-02 |
| 9.22748974e+00| 3.21466984e+00| 5.52891051e-01| 7.30106211e-29| 1.63351885e-02 |
| 9.27035233e+00| 3.11347186e+00| 5.57466603e-01| 3.78043788e-29| 1.56328148e-02 |
| 9.31321492e+00| 2.91002461e+00| 5.62068353e-01| 1.95092109e-29| 1.49593208e-02 |
| 9.35607751e+00| 2.63234313e+00| 5.66624118e-01| 1.00341096e-29| 1.43137030e-02 |
| 9.39894010e+00| 2.31357602e+00| 5.71062175e-01| 5.14350909e-30| 1.36949779e-02 |
| 9.44180268e+00| 1.98543880e+00| 5.75311809e-01| 2.62773593e-30| 1.31021827e-02 |
| 9.48466527e+00| 1.67316610e+00| 5.79303861e-01| 1.33796719e-30| 1.25343760e-02 |
| 9.52752786e+00| 1.39298987e+00| 5.82971266e-01| 6.78970248e-31| 1.19906377e-02 |
| 9.57039045e+00| 1.15218156e+00| 5.86249578e-01| 3.43397842e-31| 1.14700701e-02 |
| 9.61325304e+00| 9.50935948e-01| 5.89077477e-01| 1.73095555e-31| 1.09717977e-02 |
| 9.65611563e+00| 7.85053737e-01| 5.91397246e-01| 8.69592537e-32| 1.04949676e-02 |
| 9.69897822e+00| 6.48492237e-01| 5.93155229e-01| 4.35398802e-32| 1.00387497e-02 |
| 9.74184080e+00| 5.35221566e-01| 5.94302248e-01| 2.17270214e-32| 9.60233691e-03 |
| 9.78470339e+00| 4.40231604e-01| 5.94793979e-01| 1.08057444e-32| 9.18494503e-03 |
| 9.82756598e+00| 3.59828204e-01| 5.94591290e-01| 5.35612526e-33| 8.78581282e-03 |
| 9.87042857e+00| 2.91484821e-01| 5.93660530e-01| 2.64599059e-33| 8.40420196e-03 |
| 9.91329116e+00| 2.33507949e-01| 5.91973766e-01| 1.30276896e-33| 8.03939692e-03 |
| 9.95615375e+00| 1.84696178e-01| 5.89508965e-01| 6.39275479e-34| 7.69070483e-03 |
| 9.99901634e+00| 1.44082208e-01| 5.86250122e-01| 3.12644092e-34| 7.35745530e-03 |
| 1.00418789e+01| 1.10778458e-01| 5.82187331e-01| 1.52389113e-34| 7.03900014e-03 |
| 1.00847415e+01| 8.39091168e-02| 5.77316796e-01| 7.40285418e-35| 6.73471313e-03 |
| 1.01276041e+01| 6.25988919e-02| 5.71640784e-01| 3.58414840e-35| 6.44398971e-03 |
| 1.01704667e+01| 4.59907769e-02| 5.65167517e-01| 1.72947508e-35| 6.16624664e-03 |
| 1.02133293e+01| 3.32730407e-02| 5.57911017e-01| 8.31733453e-36| 5.90092165e-03 |
| 1.02561919e+01| 2.37038382e-02| 5.49890883e-01| 3.98653487e-36| 5.64747305e-03 |
| 1.02990545e+01| 1.66281818e-02| 5.41132029e-01| 1.90435759e-36| 5.40537933e-03 |
| 1.03419170e+01| 1.14860627e-02| 5.31664368e-01| 9.06656900e-37| 5.17413871e-03 |
| 1.03847796e+01| 7.81270736e-03| 5.21522452e-01| 4.30208491e-37| 4.95326874e-03 |
| 1.04276422e+01| 5.23289718e-03| 5.10745079e-01| 2.03449450e-37| 4.74230580e-03 |
| 1.04705048e+01| 3.45145583e-03| 4.99374858e-01| 9.58905036e-38| 4.54080468e-03 |
| 1.05133674e+01| 2.24178933e-03| 4.87457755e-01| 4.50439238e-38| 4.34833805e-03 |
| 1.05562300e+01| 1.43396172e-03| 4.75042611e-01| 2.10881444e-38| 4.16449600e-03 |
| 1.05990926e+01| 9.03349121e-04| 4.62180646e-01| 9.83970446e-39| 3.98888556e-03 |
| 1.06419552e+01| 5.60511085e-04| 4.48924955e-01| 4.57580258e-39| 3.82113019e-03 |
| 1.06848178e+01| 3.42588826e-04| 4.35329999e-01| 2.12077229e-39| 3.66086926e-03 |
| 1.07276803e+01| 2.06297466e-04| 4.21451097e-01| 9.79630586e-40| 3.50775759e-03 |
| 1.07705429e+01| 1.22419045e-04| 4.07343930e-01| 4.50995459e-40| 3.36146493e-03 |
| 1.08134055e+01| 7.16122639e-05| 3.93064060e-01| 2.06930039e-40| 3.22167546e-03 |
| 1.08562681e+01| 4.13167818e-05| 3.78666463e-01| 9.46272991e-41| 3.08808732e-03 |
| 1.08991307e+01| 2.35279961e-05| 3.64205090e-01| 4.31271626e-41| 2.96041208e-03 |
| 1.09419933e+01| 1.32382709e-05| 3.49732460e-01| 1.95896585e-41| 2.83837430e-03 |
| 1.09848559e+01| 7.37146075e-06| 3.35299274e-01| 8.86838175e-42| 2.72171103e-03 |
| 1.10277185e+01| 4.07151881e-06| 3.20954079e-01| 4.00132134e-42| 2.61017133e-03 |
| 1.10705811e+01| 2.23813791e-06| 3.06742959e-01| 1.79930181e-42| 2.50351584e-03 |
| 1.11134436e+01| 1.23020444e-06| 2.92709271e-01| 8.06391871e-43| 2.40151631e-03 |
| 1.11563062e+01| 6.80403060e-07| 2.78893418e-01| 3.60188465e-43| 2.30395513e-03 |
| 1.11991688e+01| 3.81686364e-07| 2.65332669e-01| 1.60344843e-43| 2.21062497e-03 |
| 1.12420314e+01| 2.19142973e-07| 2.52061016e-01| 7.11412889e-44| 2.12132825e-03 |
| 1.12848940e+01| 1.29909060e-07| 2.39109074e-01| 3.14579196e-44| 2.03587685e-03 |
| 1.13277566e+01| 8.00303279e-08| 2.26504021e-01| 1.38637208e-44| 1.95409160e-03 |
| 1.13706192e+01| 5.13554409e-08| 2.14269578e-01| 6.08935291e-45| 1.87580195e-03 |
| 1.14134818e+01| 3.42453725e-08| 2.02426019e-01| 2.66565550e-45| 1.80084558e-03 |
| 1.14563443e+01| 2.35879279e-08| 1.90990222e-01| 1.16299657e-45| 1.72906804e-03 |
| 1.14992069e+01| 1.66544748e-08| 1.79975750e-01| 5.05701668e-46| 1.66032238e-03 |
| 1.15420695e+01| 1.19644222e-08| 1.69392954e-01| 2.19155247e-46| 1.59446880e-03 |
| 1.15849321e+01| 8.69119889e-09| 1.59249108e-01| 9.46565987e-47| 1.53137435e-03 |
| 1.16277947e+01| 6.35438134e-09| 1.49548565e-01| 4.07466073e-47| 1.47091259e-03 |
| 1.16706573e+01| 4.66078120e-09| 1.40292924e-01| 1.74812929e-47| 1.41296327e-03 |
| 1.17135199e+01| 3.42212341e-09| 1.31481221e-01| 7.47475876e-48| 1.35741206e-03 |
| 1.17563825e+01| 2.51177785e-09| 1.23110126e-01| 3.18538807e-48| 1.30415027e-03 |
| 1.17992451e+01| 1.84136367e-09| 1.15174149e-01| 1.35291046e-48| 1.25307452e-03 |
| 1.18421076e+01| 1.34754012e-09| 1.07665852e-01| 5.72686959e-49| 1.20408657e-03 |
| 1.18849702e+01| 9.84126165e-10| 1.00576064e-01| 2.41605641e-49| 1.15709296e-03 |
| 1.19278328e+01| 7.17111073e-10| 9.38940922e-02| 1.01587058e-49| 1.11200486e-03 |
| 1.19706954e+01| 5.21317390e-10| 8.76079335e-02| 4.25707433e-50| 1.06873781e-03 |
| 1.20135580e+01| 3.78069554e-10| 8.17044786e-02| 1.77797487e-50| 1.02721148e-03 |
#+end_example
2020-06-25 00:08:56 +02:00
2020-06-26 15:19:33 +02:00
#+BEGIN_SRC gnuplot :var data=dmc-tz-curves :output file :file ../Manuscript/g2-dmc_tz.pdf
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reset
set termoption font "Times"
set termoption fontscale 0.6
set key top left
unset grid
set multiplot
set origin 0,0
set size 1,1
set yrange [0:]
set xrange [-35:]
set ylabel "Frequency"
set xlabel "Error in atomization energy (kcal/mol)"
set style fill transparent solid 0.25 # partial transparency
plot data u 1:(0.):2 w filledcurves notitle ls 1, \
data u 1:(0.):4 w filledcurves notitle ls 3, \
data u 1:(0.):5 w filledcurves notitle ls 2,\
data u 1:2 w l title "DFT" ls 1, \
data u 1:4 w l title "{/Symbol m}=0.50" ls 3 ,\
data u 1:5 w l title "{/Symbol m}=1.00" ls 2
set origin 0.15,0.25
unset key
set size 0.5,0.5
set xrange [-1:1]
set ylabel ""
set xlabel ""
set style fill transparent solid 0.25 # partial transparency
plot data u 1:(0.):2 w filledcurves notitle ls 1, \
data u 1:(0.):5 w filledcurves notitle ls 2,\
data u 1:(0.):4 w filledcurves notitle ls 3, \
data u 1:2 w l title "DFT" ls 1, \
data u 1:5 w l title "FCI" ls 2 ,\
data u 1:4 w l title "{/Symbol m}=0.50" ls 3
unset multiplot
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#+END_SRC
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#+RESULTS:
[[file:../Manuscript/g2-dmc_tz.pdf ]]
*** Figure MAD QZ
2020-06-25 00:08:56 +02:00
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#+begin_src python :results output :var dz_ccsdt=dz-ccsdt :var dz_pbe=dz-pbe :var dz_pbe0=dz-pbe0 :var dz_blyp=dz-blyp :var dz_b3lyp=dz-b3lyp :var dz_cipsi_000=dz-cipsi-0.00 :var dz_cipsi_025=dz-cipsi-0.25 :var dz_cipsi_050=dz-cipsi-0.50 :var dz_dmc_000=dz-dmc-0.00 :var dz_dmc_025=dz-dmc-0.25 :var dz_dmc_050=dz-dmc-0.50 :var dz_cipsi_100=dz-cipsi-1.00 :var dz_cipsi_inf=dz-cipsi-inf :var dz_dmc_100=dz-dmc-1.00 :var dz_dmc_inf=dz-dmc-inf :var tz_ccsdt=tz-ccsdt :var tz_pbe=tz-pbe :var tz_pbe0=tz-pbe0 :var tz_blyp=tz-blyp :var tz_b3lyp=tz-b3lyp :var tz_cipsi_000=tz-cipsi-0.00 :var tz_cipsi_025=tz-cipsi-0.25 :var tz_cipsi_050=tz-cipsi-0.50 :var tz_dmc_000=tz-dmc-0.00 :var tz_dmc_025=tz-dmc-0.25 :var tz_dmc_050=tz-dmc-0.50 :var tz_cipsi_100=tz-cipsi-1.00 :var tz_dmc_100=tz-dmc-1.00 :var qz_ccsdt=qz-ccsdt :var qz_pbe=qz-pbe :var qz_pbe0=qz-pbe0 :var qz_blyp=qz-blyp :var qz_b3lyp=qz-b3lyp :var qz_cipsi_000=qz-cipsi-0.00 :var qz_cipsi_025=qz-cipsi-0.25 :var qz_cipsi_050=qz-cipsi-0.50 :var qz_dmc_000=qz-dmc-0.00 :var qz_dmc_025=qz-dmc-0.25 :var qz_dmc_050=qz-dmc-0.50
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tables = [ qz_dmc_000 , qz_dmc_025, qz_dmc_050 ]
import numpy as np
n=1000
# Find xmin, xmax
xmin = 0.
xmax = 0.
for tmp in tables:
data = [ x[6] for x in tmp if x[7] ]
data = np.array(data)
xmin = min(xmin, np.min(data)-2.0)
xmax = max(xmax, np.max(data)+2.0)
x = np.linspace(xmin, xmax, n)
# Compute curves
def f(x0,sigma):
return 1./(sigma * np.sqrt(2.*np.pi)) * np.exp( -(x - x0)**2/ (2.*sigma*sigma))
outputs = [x]
for tmp in tables:
data = [ [ x[6], 2.*x[7] ] for x in tmp if x[7] ]
data = np.array(data)
y = f(1., 1.) - f(1.,1.)
for a,b in data:
y += f(a,b)
outputs.append(y)
print("#+NAME: dmc-qz-curves")
for line in np.transpose(np.array(outputs)):
to_print = [ "%15.8e"%(X) for X in list(line) ]
print("| %s |"%("|".join(to_print)))
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#+end_src
#+NAME: dmc-qz-curves
| -1.16671350e+01| 1.06218757e-03| 1.88438935e-13| 1.62303596e-02 |
| -1.16434463e+01| 1.23855899e-03| 2.76015012e-13| 1.70273749e-02 |
| -1.16197576e+01| 1.44158680e-03| 4.03280300e-13| 1.78575739e-02 |
| -1.15960689e+01| 1.67484183e-03| 5.87751401e-13| 1.87219916e-02 |
| -1.15723803e+01| 1.94229863e-03| 8.54462138e-13| 1.96216766e-02 |
| -1.15486916e+01| 2.24836982e-03| 1.23909495e-12| 2.05576898e-02 |
| -1.15250029e+01| 2.59794158e-03| 1.79237589e-12| 2.15311040e-02 |
| -1.15013142e+01| 2.99641038e-03| 2.58622605e-12| 2.25430024e-02 |
| -1.14776255e+01| 3.44972045e-03| 3.72234727e-12| 2.35944776e-02 |
| -1.14539368e+01| 3.96440181e-03| 5.34417236e-12| 2.46866308e-02 |
| -1.14302481e+01| 4.54760848e-03| 7.65345153e-12| 2.58205702e-02 |
| -1.14065595e+01| 5.20715660e-03| 1.09332097e-11| 2.69974098e-02 |
| -1.13828708e+01| 5.95156184e-03| 1.55794328e-11| 2.82182680e-02 |
| -1.13591821e+01| 6.79007573e-03| 2.21446787e-11| 2.94842664e-02 |
| -1.13354934e+01| 7.73272037e-03| 3.13979342e-11| 3.07965282e-02 |
| -1.13118047e+01| 8.79032087e-03| 4.44065347e-11| 3.21561763e-02 |
| -1.12881160e+01| 9.97453492e-03| 6.26479677e-11| 3.35643322e-02 |
| -1.12644273e+01| 1.12978789e-02| 8.81620268e-11| 3.50221139e-02 |
| -1.12407387e+01| 1.27737495e-02| 1.23757295e-10| 3.65306342e-02 |
| -1.12170500e+01| 1.44164410e-02| 1.73290558e-10| 3.80909990e-02 |
| -1.11933613e+01| 1.62411555e-02| 2.42043846e-10| 3.97043054e-02 |
| -1.11696726e+01| 1.82640083e-02| 3.37231740e-10| 4.13716395e-02 |
| -1.11459839e+01| 2.05020248e-02| 4.68682033e-10| 4.30940746e-02 |
| -1.11222952e+01| 2.29731296e-02| 6.49746341e-10| 4.48726690e-02 |
| -1.10986065e+01| 2.56961272e-02| 8.98514888e-10| 4.67084638e-02 |
| -1.10749179e+01| 2.86906728e-02| 1.23943238e-09| 4.86024809e-02 |
| -1.10512292e+01| 3.19772334e-02| 1.70544122e-09| 5.05557207e-02 |
| -1.10275405e+01| 3.55770377e-02| 2.34081595e-09| 5.25691595e-02 |
| -1.10038518e+01| 3.95120156e-02| 3.20490106e-09| 5.46437476e-02 |
| -1.09801631e+01| 4.38047256e-02| 4.37702555e-09| 5.67804067e-02 |
| -1.09564744e+01| 4.84782709e-02| 5.96294623e-09| 5.89800272e-02 |
| -1.09327857e+01| 5.35562030e-02| 8.10327035e-09| 6.12434664e-02 |
| -1.09090971e+01| 5.90624144e-02| 1.09844335e-08| 6.35715455e-02 |
| -1.08854084e+01| 6.50210190e-02| 1.48529656e-08| 6.59650471e-02 |
| -1.08617197e+01| 7.14562215e-02| 2.00339765e-08| 6.84247129e-02 |
| -1.08380310e+01| 7.83921761e-02| 2.69550357e-08| 7.09512411e-02 |
| -1.08143423e+01| 8.58528355e-02| 3.61769321e-08| 7.35452838e-02 |
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| 3.50757287e-02| 5.62368715e+00| 6.36698130e+00| 1.06777293e+01 |
| 5.87644144e-02| 5.58662231e+00| 7.80899087e+00| 1.39941144e+01 |
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| 1.06141786e-01| 5.61566163e+00| 1.23483340e+01| 1.79540124e+01 |
| 1.29830471e-01| 5.72340373e+00| 1.35828337e+01| 1.56346487e+01 |
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| 1.77207843e-01| 6.26606184e+00| 1.10489925e+01| 9.78374083e+00 |
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| 2.24585214e-01| 7.35236844e+00| 7.25562901e+00| 8.37638800e+00 |
| 2.48273900e-01| 8.04286507e+00| 6.49344443e+00| 8.29306236e+00 |
| 2.71962586e-01| 8.72868420e+00| 6.28118719e+00| 8.24950829e+00 |
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| 3.90406014e-01| 8.93680305e+00| 6.79074839e+00| 7.87837443e+00 |
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| 4.37783385e-01| 7.52239647e+00| 6.96475745e+00| 7.69355224e+00 |
| 4.61472071e-01| 6.83150380e+00| 7.02927153e+00| 7.61775069e+00 |
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| 5.32538128e-01| 5.48260143e+00| 7.13988988e+00| 7.59039226e+00 |
| 5.56226814e-01| 5.26803410e+00| 7.15357608e+00| 7.68716342e+00 |
| 5.79915499e-01| 5.12745909e+00| 7.15851759e+00| 7.84903924e+00 |
| 6.03604185e-01| 5.03352591e+00| 7.15652799e+00| 8.07277130e+00 |
| 6.27292871e-01| 4.96579090e+00| 7.14931211e+00| 8.34453375e+00 |
| 6.50981557e-01| 4.91103123e+00| 7.13835294e+00| 8.63924734e+00 |
| 6.74670242e-01| 4.86173277e+00| 7.12481895e+00| 8.92230340e+00 |
| 6.98358928e-01| 4.81416654e+00| 7.10949802e+00| 9.15388244e+00 |
| 7.22047614e-01| 4.76679528e+00| 7.09276206e+00| 9.29529449e+00 |
| 7.45736299e-01| 4.71921265e+00| 7.07456438e+00| 9.31603221e+00 |
| 7.69424985e-01| 4.67153706e+00| 7.05446924e+00| 9.19981547e+00 |
| 7.93113671e-01| 4.62410379e+00| 7.03171066e+00| 8.94802787e+00 |
| 8.16802356e-01| 4.57732204e+00| 7.00527573e+00| 8.57960991e+00 |
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| 8.64179728e-01| 4.48737298e+00| 6.93670559e+00| 7.63245465e+00 |
| 8.87868413e-01| 4.44497402e+00| 6.89225830e+00| 7.13651469e+00 |
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| 9.35245785e-01| 4.36694047e+00| 6.77845059e+00| 6.28182011e+00 |
| 9.58934470e-01| 4.33179831e+00| 6.70810628e+00| 5.97039783e+00 |
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| 1.03000053e+00| 4.24360110e+00| 6.44535773e+00| 5.61282371e+00 |
| 1.05368921e+00| 4.22007231e+00| 6.34338937e+00| 5.69352385e+00 |
| 1.07737790e+00| 4.19939405e+00| 6.23650742e+00| 5.87819080e+00 |
| 1.10106658e+00| 4.18143297e+00| 6.12645398e+00| 6.17181384e+00 |
| 1.12475527e+00| 4.16600740e+00| 6.01510097e+00| 6.58015356e+00 |
| 1.14844396e+00| 4.15289363e+00| 5.90435486e+00| 7.10724998e+00 |
| 1.17213264e+00| 4.14183326e+00| 5.79606305e+00| 7.75190766e+00 |
| 1.19582133e+00| 4.13254111e+00| 5.69192838e+00| 8.50369874e+00 |
| 1.21951001e+00| 4.12471388e+00| 5.59343824e+00| 9.33929896e+00 |
| 1.24319870e+00| 4.11803891e+00| 5.50181356e+00| 1.02202097e+01 |
| 1.26688738e+00| 4.11220319e+00| 5.41798216e+00| 1.10929743e+01 |
| 1.29057607e+00| 4.10690217e+00| 5.34258004e+00| 1.18927182e+01 |
| 1.31426476e+00| 4.10184823e+00| 5.27598251e+00| 1.25501703e+01 |
| 1.33795344e+00| 4.09677859e+00| 5.21836560e+00| 1.30013586e+01 |
| 1.36164213e+00| 4.09146261e+00| 5.16979577e+00| 1.31982055e+01 |
| 1.38533081e+00| 4.08570802e+00| 5.13034304e+00| 1.31176429e+01 |
| 1.40901950e+00| 4.07936628e+00| 5.10020875e+00| 1.27669281e+01 |
| 1.43270818e+00| 4.07233671e+00| 5.07985426e+00| 1.21836495e+01 |
| 1.45639687e+00| 4.06456948e+00| 5.07011213e+00| 1.14302337e+01 |
| 1.48008556e+00| 4.05606726e+00| 5.07225673e+00| 1.05841799e+01 |
| 1.50377424e+00| 4.04688561e+00| 5.08800838e+00| 9.72625363e+00 |
| 1.52746293e+00| 4.03713208e+00| 5.11944645e+00| 8.92917272e+00 |
| 1.55115161e+00| 4.02696403e+00| 5.16881268e+00| 8.24895075e+00 |
| 1.57484030e+00| 4.01658526e+00| 5.23819869e+00| 7.72144076e+00 |
| 1.59852898e+00| 4.00624154e+00| 5.32912990e+00| 7.37946730e+00 |
| 1.62221767e+00| 3.99621504e+00| 5.44208161e+00| 7.37404912e+00 |
| 1.64590636e+00| 3.98681793e+00| 5.57598663e+00| 8.32908386e+00 |
| 1.66959504e+00| 3.97838513e+00| 5.72781341e+00| 1.13541590e+01 |
| 1.69328373e+00| 3.97126650e+00| 5.89230311e+00| 1.60861091e+01 |
| 1.71697241e+00| 3.96581844e+00| 6.06194791e+00| 1.88075843e+01 |
| 1.74066110e+00| 3.96239525e+00| 6.22726906e+00| 1.65724501e+01 |
| 1.76434978e+00| 3.96134030e+00| 6.37741227e+00| 1.18790797e+01 |
| 1.78803847e+00| 3.96297712e+00| 6.50102579e+00| 8.58332613e+00 |
| 1.81172716e+00| 3.96760077e+00| 6.58733250e+00| 7.27339678e+00 |
| 1.83541584e+00| 3.97546945e+00| 6.62726210e+00| 6.82672337e+00 |
| 1.85910453e+00| 3.98679664e+00| 6.61448511e+00| 6.55228394e+00 |
| 1.88279321e+00| 4.00174390e+00| 6.54619310e+00| 6.28870156e+00 |
| 1.90648190e+00| 4.02041439e+00| 6.42350162e+00| 6.03693970e+00 |
| 1.93017058e+00| 4.04284749e+00| 6.25140856e+00| 5.82116599e+00 |
| 1.95385927e+00| 4.06901434e+00| 6.03831077e+00| 5.66348704e+00 |
| 1.97754795e+00| 4.09881474e+00| 5.79515089e+00| 5.57931793e+00 |
| 2.00123664e+00| 4.13207528e+00| 5.53432181e+00| 5.57536354e+00 |
| 2.02492533e+00| 4.16854890e+00| 5.26848629e+00| 5.64861185e+00 |
| 2.04861401e+00| 4.20791599e+00| 5.00947096e+00| 5.78634448e+00 |
| 2.07230270e+00| 4.24978692e+00| 4.76736719e+00| 5.96722854e+00 |
| 2.09599138e+00| 4.29370624e+00| 4.54992607e+00| 6.16349096e+00 |
| 2.11968007e+00| 4.33915825e+00| 4.36228002e+00| 6.34404839e+00 |
| 2.14336875e+00| 4.38557420e+00| 4.20697173e+00| 6.47828450e+00 |
| 2.16705744e+00| 4.43234073e+00| 4.08423093e+00| 6.53997906e+00 |
| 2.19074613e+00| 4.47880968e+00| 3.99241670e+00| 6.51076985e+00 |
| 2.21443481e+00| 4.52430889e+00| 3.92853735e+00| 6.38253488e+00 |
| 2.23812350e+00| 4.56815393e+00| 3.88877008e+00| 6.15824509e+00 |
| 2.26181218e+00| 4.60966049e+00| 3.86892165e+00| 5.85113206e+00 |
| 2.28550087e+00| 4.64815714e+00| 3.86479548e+00| 5.48236507e+00 |
| 2.30918955e+00| 4.68299821e+00| 3.87245225e+00| 5.07773819e+00 |
| 2.33287824e+00| 4.71357645e+00| 3.88836939e+00| 4.66404402e+00 |
| 2.35656693e+00| 4.73933525e+00| 3.90951598e+00| 4.26581241e+00 |
| 2.38025561e+00| 4.75978012e+00| 3.93336501e+00| 3.90293181e+00 |
| 2.40394430e+00| 4.77448900e+00| 3.95786512e+00| 3.58940929e+00 |
| 2.42763298e+00| 4.78312143e+00| 3.98139093e+00| 3.33324508e+00 |
| 2.45132167e+00| 4.78542611e+00| 4.00268632e+00| 3.13717485e+00 |
| 2.47501035e+00| 4.78124683e+00| 4.02080999e+00| 2.99991418e+00 |
| 2.49869904e+00| 4.77052667e+00| 4.03508839e+00| 2.91753201e+00 |
| 2.52238773e+00| 4.75331025e+00| 4.04507805e+00| 2.88465804e+00 |
| 2.54607641e+00| 4.72974429e+00| 4.05053675e+00| 2.89535263e+00 |
| 2.56976510e+00| 4.70007628e+00| 4.05140248e+00| 2.94359295e+00 |
| 2.59345378e+00| 4.66465150e+00| 4.04777838e+00| 3.02342767e+00 |
| 2.61714247e+00| 4.62390864e+00| 4.03992196e+00| 3.12890931e+00 |
| 2.64083115e+00| 4.57837394e+00| 4.02823736e+00| 3.25392981e+00 |
| 2.66451984e+00| 4.52865433e+00| 4.01326959e+00| 3.39207083e+00 |
| 2.68820853e+00| 4.47542971e+00| 3.99569998e+00| 3.53654839e+00 |
| 2.71189721e+00| 4.41944444e+00| 3.97634242e+00| 3.68029310e+00 |
| 2.73558590e+00| 4.36149851e+00| 3.95613978e+00| 3.81617092e+00 |
| 2.75927458e+00| 4.30243826e+00| 3.93615996e+00| 3.93731995e+00 |
| 2.78296327e+00| 4.24314692e+00| 3.91759083e+00| 4.03755756e+00 |
| 2.80665195e+00| 4.18453501e+00| 3.90173311e+00| 4.11180089e+00 |
| 2.83034064e+00| 4.12753047e+00| 3.88998987e+00| 4.15644175e+00 |
| 2.85402933e+00| 4.07306858e+00| 3.88385124e+00| 4.16962276e+00 |
| 2.87771801e+00| 4.02208139e+00| 3.88487280e+00| 4.15137521e+00 |
| 2.90140670e+00| 3.97548662e+00| 3.89464599e+00| 4.10359696e+00 |
| 2.92509538e+00| 3.93417582e+00| 3.91475933e+00| 4.02986954e+00 |
| 2.94878407e+00| 3.89900151e+00| 3.94674956e+00| 3.93513363e+00 |
| 2.97247275e+00| 3.87076336e+00| 3.99204258e+00| 3.82525890e+00 |
| 2.99616144e+00| 3.85019320e+00| 4.05188516e+00| 3.70655547e+00 |
| 3.01985013e+00| 3.83793906e+00| 4.12726938e+00| 3.58527870e+00 |
| 3.04353881e+00| 3.83454828e+00| 4.21885332e+00| 3.46717623e+00 |
| 3.06722750e+00| 3.84045031e+00| 4.32688242e+00| 3.35711776e+00 |
| 3.09091618e+00| 3.85593936e+00| 4.45111736e+00| 3.25883464e+00 |
| 3.11460487e+00| 3.88115799e+00| 4.59077482e+00| 3.17478153e+00 |
| 3.13829355e+00| 3.91608214e+00| 4.74448767e+00| 3.10611778e+00 |
| 3.16198224e+00| 3.96050865e+00| 4.91029088e+00| 3.05279359e+00 |
| 3.18567092e+00| 4.01404631e+00| 5.08563799e+00| 3.01371749e+00 |
| 3.20935961e+00| 4.07611125e+00| 5.26745155e+00| 2.98697732e+00 |
| 3.23304830e+00| 4.14592759e+00| 5.45220795e+00| 2.97008649e+00 |
| 3.25673698e+00| 4.22253411e+00| 5.63605479e+00| 2.96023022e+00 |
| 3.28042567e+00| 4.30479719e+00| 5.81495552e+00| 2.95449179e+00 |
| 3.30411435e+00| 4.39143039e+00| 5.98485358e+00| 2.95004520e+00 |
| 3.32780304e+00| 4.48102024e+00| 6.14184586e+00| 2.94430656e+00 |
| 3.35149172e+00| 4.57205780e+00| 6.28235390e+00| 2.93504250e+00 |
| 3.37518041e+00| 4.66297483e+00| 6.40328083e+00| 2.92043770e+00 |
| 3.39886910e+00| 4.75218352e+00| 6.50214277e+00| 2.89912645e+00 |
| 3.42255778e+00| 4.83811783e+00| 6.57716523e+00| 2.87019488e+00 |
| 3.44624647e+00| 4.91927506e+00| 6.62733783e+00| 2.83316034e+00 |
| 3.46993515e+00| 4.99425540e+00| 6.65242424e+00| 2.78793453e+00 |
| 3.49362384e+00| 5.06179793e+00| 6.65292769e+00| 2.73477564e+00 |
| 3.51731252e+00| 5.12081124e+00| 6.63001651e+00| 2.67423418e+00 |
| 3.54100121e+00| 5.17039738e+00| 6.58541686e+00| 2.60709581e+00 |
| 3.56468990e+00| 5.20986805e+00| 6.52128253e+00| 2.53432408e+00 |
| 3.58837858e+00| 5.23875251e+00| 6.44005282e+00| 2.45700482e+00 |
| 3.61206727e+00| 5.25679717e+00| 6.34430971e+00| 2.37629394e+00 |
| 3.63575595e+00| 5.26395709e+00| 6.23664483e+00| 2.29336965e+00 |
| 3.65944464e+00| 5.26038045e+00| 6.11954473e+00| 2.20938997e+00 |
| 3.68313332e+00| 5.24638704e+00| 5.99530121e+00| 2.12545637e+00 |
| 3.70682201e+00| 5.22244227e+00| 5.86595099e+00| 2.04258372e+00 |
| 3.73051070e+00| 5.18912848e+00| 5.73324794e+00| 1.96167703e+00 |
| 3.75419938e+00| 5.14711511e+00| 5.59867177e+00| 1.88351488e+00 |
| 3.77788807e+00| 5.09712941e+00| 5.46348111e+00| 1.80873925e+00 |
| 3.80157675e+00| 5.03992912e+00| 5.32882703e+00| 1.73785155e+00 |
| 3.82526544e+00| 4.97627833e+00| 5.19595591e+00| 1.67121404e+00 |
| 3.84895412e+00| 4.90692724e+00| 5.06654301e+00| 1.60905600e+00 |
| 3.87264281e+00| 4.83259640e+00| 4.94320096e+00| 1.55148374e+00 |
| 3.89633150e+00| 4.75396550e+00| 4.83018192e+00| 1.49849356e+00 |
| 3.92002018e+00| 4.67166649e+00| 4.73421639e+00| 1.44998670e+00 |
| 3.94370887e+00| 4.58628059e+00| 4.66529144e+00| 1.40578541e+00 |
| 3.96739755e+00| 4.49833839e+00| 4.63698487e+00| 1.36564938e+00 |
| 3.99108624e+00| 4.40832245e+00| 4.66580923e+00| 1.32929166e+00 |
| 4.01477492e+00| 4.31667125e+00| 4.76900763e+00| 1.29639371e+00 |
| 4.03846361e+00| 4.22378397e+00| 4.96052301e+00| 1.26661896e+00 |
| 4.06215230e+00| 4.13002517e+00| 5.24549768e+00| 1.23962476e+00 |
| 4.08584098e+00| 4.03572896e+00| 5.61453409e+00| 1.21507228e+00 |
| 4.10952967e+00| 3.94120212e+00| 6.03971653e+00| 1.19263464e+00 |
| 4.13321835e+00| 3.84672613e+00| 6.47458073e+00| 1.17200304e+00 |
| 4.15690704e+00| 3.75255790e+00| 6.85945619e+00| 1.15289116e+00 |
| 4.18059572e+00| 3.65892951e+00| 7.13192051e+00| 1.13503800e+00 |
| 4.20428441e+00| 3.56604712e+00| 7.24005063e+00| 1.11820926e+00 |
| 4.22797310e+00| 3.47408933e+00| 7.15464760e+00| 1.10219767e+00 |
| 4.25166178e+00| 3.38320547e+00| 6.87647624e+00| 1.08682238e+00 |
| 4.27535047e+00| 3.29351416e+00| 6.43604395e+00| 1.07192766e+00 |
| 4.29903915e+00| 3.20510238e+00| 5.88599701e+00| 1.05738112e+00 |
| 4.32272784e+00| 3.11802550e+00| 5.28873180e+00| 1.04307166e+00 |
| 4.34641652e+00| 3.03230814e+00| 4.70321633e+00| 1.02890725e+00 |
| 4.37010521e+00| 2.94794637e+00| 4.17478937e+00| 1.01481269e+00 |
| 4.39379389e+00| 2.86491079e+00| 3.73013943e+00| 1.00072741e+00 |
| 4.41748258e+00| 2.78315069e+00| 3.37761026e+00| 9.86603474e-01 |
| 4.44117127e+00| 2.70259904e+00| 3.11133722e+00| 9.72403624e-01 |
| 4.46485995e+00| 2.62317796e+00| 2.91701631e+00| 9.58099663e-01 |
| 4.48854864e+00| 2.54480458e+00| 2.77734058e+00| 9.43670953e-01 |
| 4.51223732e+00| 2.46739686e+00| 2.67592672e+00| 9.29103150e-01 |
| 4.53592601e+00| 2.39087922e+00| 2.59942208e+00| 9.14387128e-01 |
| 4.55961469e+00| 2.31518760e+00| 2.53809805e+00| 8.99518079e-01 |
| 4.58330338e+00| 2.24027387e+00| 2.48549524e+00| 8.84494785e-01 |
| 4.60699207e+00| 2.16610928e+00| 2.43766019e+00| 8.69319022e-01 |
| 4.63068075e+00| 2.09268700e+00| 2.39234599e+00| 8.53995110e-01 |
| 4.65436944e+00| 2.02002356e+00| 2.34836229e+00| 8.38529565e-01 |
| 4.67805812e+00| 1.94815924e+00| 2.30512291e+00| 8.22930868e-01 |
| 4.70174681e+00| 1.87715749e+00| 2.26236538e+00| 8.07209331e-01 |
| 4.72543549e+00| 1.80710337e+00| 2.21999274e+00| 7.91377073e-01 |
| 4.74912418e+00| 1.73810129e+00| 2.17799081e+00| 7.75448100e-01 |
| 4.77281287e+00| 1.67027200e+00| 2.13638738e+00| 7.59438511e-01 |
| 4.79650155e+00| 1.60374913e+00| 2.09523252e+00| 7.43366844e-01 |
| 4.82019024e+00| 1.53867541e+00| 2.05458876e+00| 7.27254598e-01 |
| 4.84387892e+00| 1.47519871e+00| 2.01452556e+00| 7.11126944e-01 |
| 4.86756761e+00| 1.41346805e+00| 1.97511567e+00| 6.95013682e-01 |
| 4.89125629e+00| 1.35362975e+00| 1.93643234e+00| 6.78950475e-01 |
| 4.91494498e+00| 1.29582384e+00| 1.89854688e+00| 6.62980403e-01 |
| 4.93863367e+00| 1.24018075e+00| 1.86152671e+00| 6.47155883e-01 |
| 4.96232235e+00| 1.18681847e+00| 1.82543357e+00| 6.31540972e-01 |
| 4.98601104e+00| 1.13584012e+00| 1.79032208e+00| 6.16214092e-01 |
| 5.00969972e+00| 1.08733212e+00| 1.75623853e+00| 6.01271151e-01 |
| 5.03338841e+00| 1.04136270e+00| 1.72321996e+00| 5.86829050e-01 |
| 5.05707709e+00| 9.97981110e-01| 1.69129348e+00| 5.73029473e-01 |
| 5.08076578e+00| 9.57217125e-01| 1.66047585e+00| 5.60042854e-01 |
| 5.10445447e+00| 9.19081122e-01| 1.63077322e+00| 5.48072330e-01 |
| 5.12814315e+00| 8.83564499e-01| 1.60218118e+00| 5.37357427e-01 |
| 5.15183184e+00| 8.50640462e-01| 1.57468493e+00| 5.28177151e-01 |
| 5.17552052e+00| 8.20265098e-01| 1.54825963e+00| 5.20852113e-01 |
| 5.19920921e+00| 7.92378703e-01| 1.52287089e+00| 5.15745212e-01 |
| 5.22289789e+00| 7.66907276e-01| 1.49847550e+00| 5.13260416e-01 |
| 5.24658658e+00| 7.43764156e-01| 1.47502209e+00| 5.13839118e-01 |
| 5.27027527e+00| 7.22851736e-01| 1.45245204e+00| 5.17953576e-01 |
| 5.29396395e+00| 7.04063205e-01| 1.43070040e+00| 5.26097043e-01 |
| 5.31765264e+00| 6.87284287e-01| 1.40969688e+00| 5.38770252e-01 |
| 5.34134132e+00| 6.72394942e-01| 1.38936685e+00| 5.56464144e-01 |
| 5.36503001e+00| 6.59270990e-01| 1.36963238e+00| 5.79638922e-01 |
| 5.38871869e+00| 6.47785649e-01| 1.35041331e+00| 6.08699791e-01 |
| 5.41240738e+00| 6.37810951e-01| 1.33162825e+00| 6.43970063e-01 |
| 5.43609607e+00| 6.29219050e-01| 1.31319560e+00| 6.85662612e-01 |
| 5.45978475e+00| 6.21883395e-01| 1.29503453e+00| 7.33851002e-01 |
| 5.48347344e+00| 6.15679767e-01| 1.27706586e+00| 7.88441871e-01 |
| 5.50716212e+00| 6.10487196e-01| 1.25921293e+00| 8.49150372e-01 |
| 5.53085081e+00| 6.06188750e-01| 1.24140241e+00| 9.15480597e-01 |
| 5.55453949e+00| 6.02672200e-01| 1.22356499e+00| 9.86712876e-01 |
| 5.57822818e+00| 5.99830589e-01| 1.20563602e+00| 1.06189970e+00 |
| 5.60191686e+00| 5.97562692e-01| 1.18755607e+00| 1.13987170e+00 |
| 5.62560555e+00| 5.95773398e-01| 1.16927138e+00| 1.21925466e+00 |
| 5.64929424e+00| 5.94374016e-01| 1.15073422e+00| 1.29849794e+00 |
| 5.67298292e+00| 5.93282511e-01| 1.13190326e+00| 1.37591396e+00 |
| 5.69667161e+00| 5.92423704e-01| 1.11274366e+00| 1.44972772e+00 |
| 5.72036029e+00| 5.91729417e-01| 1.09322729e+00| 1.51813461e+00 |
| 5.74404898e+00| 5.91138592e-01| 1.07333272e+00| 1.57936382e+00 |
| 5.76773766e+00| 5.90597396e-01| 1.05304521e+00| 1.63174458e+00 |
| 5.79142635e+00| 5.90059294e-01| 1.03235656e+00| 1.67377159e+00 |
| 5.81511504e+00| 5.89485127e-01| 1.01126501e+00| 1.70416624e+00 |
| 5.83880372e+00| 5.88843177e-01| 9.89774962e-01| 1.72193010e+00 |
| 5.86249241e+00| 5.88109231e-01| 9.67896693e-01| 1.72638742e+00 |
| 5.88618109e+00| 5.87266640e-01| 9.45646047e-01| 1.71721443e+00 |
| 5.90986978e+00| 5.86306394e-01| 9.23044050e-01| 1.69445325e+00 |
| 5.93355846e+00| 5.85227197e-01| 9.00116514e-01| 1.65850998e+00 |
| 5.95724715e+00| 5.84035598e-01| 8.76893610e-01| 1.61013674e+00 |
| 5.98093584e+00| 5.82746240e-01| 8.53409423e-01| 1.55039899e+00 |
| 6.00462452e+00| 5.81382406e-01| 8.29701503e-01| 1.48062996e+00 |
| 6.02831321e+00| 5.79977245e-01| 8.05810419e-01| 1.40237502e+00 |
| 6.05200189e+00| 5.78576453e-01| 7.81779312e-01| 1.31732910e+00 |
| 6.07569058e+00| 5.77243881e-01| 7.57653484e-01| 1.22727076e+00 |
| 6.09937926e+00| 5.76072728e-01| 7.33480000e-01| 1.13399642e+00 |
| 6.12306795e+00| 5.75206690e-01| 7.09307340e-01| 1.03925811e+00 |
| 6.14675664e+00| 5.74877826e-01| 6.85185101e-01| 9.44707608e-01 |
| 6.17044532e+00| 5.75470445e-01| 6.61163760e-01| 8.51849350e-01 |
| 6.19413401e+00| 5.77622319e-01| 6.37294520e-01| 7.62003677e-01 |
| 6.21782269e+00| 5.82374045e-01| 6.13629234e-01| 6.76281329e-01 |
| 6.24151138e+00| 5.91372077e-01| 5.90220452e-01| 5.95569311e-01 |
| 6.26520006e+00| 6.07117679e-01| 5.67121570e-01| 5.20527580e-01 |
| 6.28888875e+00| 6.33230852e-01| 5.44387126e-01| 4.51595470e-01 |
| 6.31257744e+00| 6.74665851e-01| 5.22073233e-01| 3.89006319e-01 |
| 6.33626612e+00| 7.37778794e-01| 5.00238176e-01| 3.32808502e-01 |
| 6.35995481e+00| 8.30120579e-01| 4.78943177e-01| 2.82890948e-01 |
| 6.38364349e+00| 9.59827333e-01| 4.58253328e-01| 2.39011248e-01 |
| 6.40733218e+00| 1.13452482e+00| 4.38238699e-01| 2.00824586e-01 |
| 6.43102086e+00| 1.35976342e+00| 4.18975601e-01| 1.67911985e-01 |
| 6.45470955e+00| 1.63715008e+00| 4.00547996e-01| 1.39806612e-01 |
| 6.47839824e+00| 1.96251151e+00| 3.83049015e-01| 1.16017249e-01 |
| 6.50208692e+00| 2.32455469e+00| 3.66582536e-01| 9.60483241e-02 |
| 6.52577561e+00| 2.70452316e+00| 3.51264780e-01| 7.94162180e-02 |
| 6.54946429e+00| 3.07723161e+00| 3.37225820e-01| 6.56618207e-02 |
| 6.57315298e+00| 3.41359088e+00| 3.24610931e-01| 5.43595111e-02 |
| 6.59684166e+00| 3.68436130e+00| 3.13581656e-01| 4.51229053e-02 |
| 6.62053035e+00| 3.86449818e+00| 3.04316476e-01| 3.76078119e-02 |
| 6.64421904e+00| 3.93720426e+00| 2.97010923e-01| 3.15128891e-02 |
| 6.66790772e+00| 3.89678120e+00| 2.91877015e-01| 2.65785077e-02 |
| 6.69159641e+00| 3.74960700e+00| 2.89141846e-01| 2.25843020e-02 |
| 6.71528509e+00| 3.51300346e+00| 2.89045211e-01| 1.93458429e-02 |
| 6.73897378e+00| 3.21226688e+00| 2.91836121e-01| 1.67108069e-02 |
| 6.76266246e+00| 2.87656092e+00| 2.97768134e-01| 1.45549450e-02 |
| 6.78635115e+00| 2.53458715e+00| 3.07093435e-01| 1.27780860e-02 |
| 6.81003983e+00| 2.21090651e+00| 3.20055661e-01| 1.13003459e-02 |
| 6.83372852e+00| 1.92352281e+00| 3.36881537e-01| 1.00586532e-02 |
| 6.85741721e+00| 1.68296064e+00| 3.57771431e-01| 9.00365746e-03 |
| 6.88110589e+00| 1.49270082e+00| 3.82889053e-01| 8.09704496e-03 |
| 6.90479458e+00| 1.35057637e+00| 4.12350572e-01| 7.30925925e-03 |
| 6.92848326e+00| 1.25062844e+00| 4.46213515e-01| 6.61760449e-03 |
| 6.95217195e+00| 1.18496306e+00| 4.84465877e-01| 6.00469554e-03 |
| 6.97586063e+00| 1.14528679e+00| 5.27015952e-01| 5.45721310e-03 |
| 6.99954932e+00| 1.12396702e+00| 5.73683394e-01| 4.96491967e-03 |
| 7.02323801e+00| 1.11460978e+00| 6.24192088e-01| 4.51989337e-03 |
| 7.04692669e+00| 1.11224381e+00| 6.78165352e-01| 4.11593985e-03 |
| 7.07061538e+00| 1.11323988e+00| 7.35123983e-01| 3.74814691e-03 |
| 7.09430406e+00| 1.11509061e+00| 7.94487568e-01| 3.41255147e-03 |
| 7.11799275e+00| 1.11614768e+00| 8.55579392e-01| 3.10589343e-03 |
| 7.14168143e+00| 1.11537711e+00| 9.17635119e-01| 2.82543581e-03 |
| 7.16537012e+00| 1.11216136e+00| 9.79815286e-01| 2.56883447e-03 |
| 7.18905881e+00| 1.10615459e+00| 1.04122145e+00| 2.33404456e-03 |
| 7.21274749e+00| 1.09718494e+00| 1.10091566e+00| 2.11925370e-03 |
| 7.23643618e+00| 1.08519281e+00| 1.15794276e+00| 1.92283443e-03 |
| 7.26012486e+00| 1.07019381e+00| 1.21135477e+00| 1.74331031e-03 |
| 7.28381355e+00| 1.05225745e+00| 1.26023660e+00| 1.57933163e-03 |
| 7.30750223e+00| 1.03149476e+00| 1.30373211e+00| 1.42965774e-03 |
| 7.33119092e+00| 1.00805093e+00| 1.34106949e+00| 1.29314406e-03 |
| 7.35487961e+00| 9.82100142e-01| 1.37158498e+00| 1.16873212e-03 |
| 7.37856829e+00| 9.53841593e-01| 1.39474386e+00| 1.05544181e-03 |
| 7.40225698e+00| 9.23495673e-01| 1.41015793e+00| 9.52365015e-04 |
| 7.42594566e+00| 8.91300267e-01| 1.41759855e+00| 8.58660323e-04 |
| 7.44963435e+00| 8.57506964e-01| 1.41700480e+00| 7.73548326e-04 |
| 7.47332303e+00| 8.22377201e-01| 1.40848625e+00| 6.96307483e-04 |
| 7.49701172e+00| 7.86178406e-01| 1.39232035e+00| 6.26270311e-04 |
| 7.52070041e+00| 7.49180192e-01| 1.36894436e+00| 5.62819867e-04 |
| 7.54438909e+00| 7.11650684e-01| 1.33894230e+00| 5.05386447e-04 |
| 7.56807778e+00| 6.73853034e-01| 1.30302748e+00| 4.53444488e-04 |
| 7.59176646e+00| 6.36042206e-01| 1.26202118e+00| 4.06509635e-04 |
| 7.61545515e+00| 5.98462064e-01| 1.21682860e+00| 3.64135971e-04 |
| 7.63914383e+00| 5.61342819e-01| 1.16841289e+00| 3.25913387e-04 |
| 7.66283252e+00| 5.24898868e-01| 1.11776838e+00| 2.91465104e-04 |
| 7.68652121e+00| 4.89327033e-01| 1.06589396e+00| 2.60445324e-04 |
| 7.71020989e+00| 4.54805239e-01| 1.01376765e+00| 2.32537015e-04 |
| 7.73389858e+00| 4.21491598e-01| 9.62323182e-01| 2.07449815e-04 |
| 7.75758726e+00| 3.89523921e-01| 9.12429218e-01| 1.84918073e-04 |
| 7.78127595e+00| 3.59019612e-01| 8.64871956e-01| 1.64698990e-04 |
| 7.80496463e+00| 3.30075946e-01| 8.20341318e-01| 1.46570888e-04 |
| 7.82865332e+00| 3.02770671e-01| 7.79420992e-01| 1.30331578e-04 |
| 7.85234201e+00| 2.77162916e-01| 7.42582340e-01| 1.15796834e-04 |
| 7.87603069e+00| 2.53294353e-01| 7.10181989e-01| 1.02798976e-04 |
| 7.89971938e+00| 2.31190571e-01| 6.82462865e-01| 9.11855313e-05 |
| 7.92340806e+00| 2.10862622e-01| 6.59558231e-01| 8.08180008e-05 |
| 7.94709675e+00| 1.92308675e-01| 6.41498281e-01| 7.15707052e-05 |
| 7.97078543e+00| 1.75515759e-01| 6.28218766e-01| 6.33297130e-05 |
| 7.99447412e+00| 1.60461537e-01| 6.19571099e-01| 5.59918470e-05 |
| 8.01816280e+00| 1.47116066e-01| 6.15333439e-01| 4.94637625e-05 |
| 8.04185149e+00| 1.35443528e-01| 6.15222243e-01| 4.36610955e-05 |
| 8.06554018e+00| 1.25403881e-01| 6.18903864e-01| 3.85076743e-05 |
| 8.08922886e+00| 1.16954415e-01| 6.26005826e-01| 3.39347931e-05 |
| 8.11291755e+00| 1.10051178e-01| 6.36127471e-01| 2.98805410e-05 |
| 8.13660623e+00| 1.04650276e-01| 6.48849774e-01| 2.62891864e-05 |
| 8.16029492e+00| 1.00709004e-01| 6.63744170e-01| 2.31106087e-05 |
| 8.18398360e+00| 9.81868306e-02| 6.80380318e-01| 2.02997787e-05 |
| 8.20767229e+00| 9.70462057e-02| 6.98332782e-01| 1.78162808e-05 |
| 8.23136098e+00| 9.72532022e-02| 7.17186658e-01| 1.56238761e-05 |
| 8.25504966e+00| 9.87779934e-02| 7.36542215e-01| 1.36901024e-05 |
| 8.27873835e+00| 1.01595167e-01| 7.56018627e-01| 1.19859092e-05 |
| 8.30242703e+00| 1.05683882e-01| 7.75256920e-01| 1.04853242e-05 |
| 8.32611572e+00| 1.11027887e-01| 7.93922230e-01| 9.16515016e-06 |
| 8.34980440e+00| 1.17615388e-01| 8.11705490e-01| 8.00468795e-06 |
| 8.37349309e+00| 1.25438806e-01| 8.28324642e-01| 6.98548584e-06 |
| 8.39718178e+00| 1.34494410e-01| 8.43525460e-01| 6.09111121e-06 |
| 8.42087046e+00| 1.44781858e-01| 8.57082080e-01| 5.30694368e-06 |
| 8.44455915e+00| 1.56303641e-01| 8.68797257e-01| 4.61998784e-06 |
| 8.46824783e+00| 1.69064459e-01| 8.78502440e-01| 4.01870366e-06 |
| 8.49193652e+00| 1.83070529e-01| 8.86057653e-01| 3.49285336e-06 |
| 8.51562520e+00| 1.98328847e-01| 8.91351232e-01| 3.03336310e-06 |
| 8.53931389e+00| 2.14846409e-01| 8.94299406e-01| 2.63219834e-06 |
| 8.56300258e+00| 2.32629402e-01| 8.94845732e-01| 2.28225156e-06 |
| 8.58669126e+00| 2.51682392e-01| 8.92960379e-01| 1.97724129e-06 |
| 8.61037995e+00| 2.72007497e-01| 8.88639258e-01| 1.71162132e-06 |
| 8.63406863e+00| 2.93603572e-01| 8.81902988e-01| 1.48049931e-06 |
| 8.65775732e+00| 3.16465415e-01| 8.72795695e-01| 1.27956376e-06 |
| 8.68144600e+00| 3.40582996e-01| 8.61383646e-01| 1.10501860e-06 |
| 8.70513469e+00| 3.65940730e-01| 8.47753722e-01| 9.53524771e-07 |
| 8.72882338e+00| 3.92516799e-01| 8.32011734e-01| 8.22147893e-07 |
| 8.75251206e+00| 4.20282524e-01| 8.14280602e-01| 7.08311672e-07 |
| 8.77620075e+00| 4.49201812e-01| 7.94698413e-01| 6.09756303e-07 |
| 8.79988943e+00| 4.79230677e-01| 7.73416385e-01| 5.24501433e-07 |
| 8.82357812e+00| 5.10316841e-01| 7.50596769e-01| 4.50813219e-07 |
| 8.84726680e+00| 5.42399425e-01| 7.26410722e-01| 3.87175053e-07 |
| 8.87095549e+00| 5.75408741e-01| 7.01036200e-01| 3.32261565e-07 |
| 8.89464418e+00| 6.09266181e-01| 6.74655908e-01| 2.84915583e-07 |
| 8.91833286e+00| 6.43884217e-01| 6.47455370e-01| 2.44127716e-07 |
| 8.94202155e+00| 6.79166509e-01| 6.19621170e-01| 2.09018289e-07 |
| 8.96571023e+00| 7.15008122e-01| 5.91339432e-01| 1.78821376e-07 |
| 8.98939892e+00| 7.51295866e-01| 5.62794608e-01| 1.52870703e-07 |
| 9.01308760e+00| 7.87908738e-01| 5.34168649e-01| 1.30587207e-07 |
| 9.03677629e+00| 8.24718480e-01| 5.05640632e-01| 1.11468080e-07 |
| 9.06046497e+00| 8.61590246e-01| 4.77386947e-01| 9.50771263e-08 |
| 9.08415366e+00| 8.98383367e-01| 4.49582096e-01| 8.10362731e-08 |
| 9.10784235e+00| 9.34952213e-01| 4.22400205e-01| 6.90181267e-08 |
| 9.13153103e+00| 9.71147151e-01| 3.96017298e-01| 5.87394313e-08 |
| 9.15521972e+00| 1.00681556e+00| 3.70614389e-01| 4.99553388e-08 |
| 9.17890840e+00| 1.04180296e+00| 3.46381378e-01| 4.24543899e-08 |
| 9.20259709e+00| 1.07595411e+00| 3.23521726e-01| 3.60541235e-08 |
| 9.22628577e+00| 1.10911426e+00| 3.02257795e-01| 3.05972397e-08 |
| 9.24997446e+00| 1.14113035e+00| 2.82836658e-01| 2.59482499e-08 |
| 9.27366315e+00| 1.17185224e+00| 2.65536091e-01| 2.19905554e-08 |
| 9.29735183e+00| 1.20113398e+00| 2.50670352e-01| 1.86239015e-08 |
| 9.32104052e+00| 1.22883498e+00| 2.38595217e-01| 1.57621618e-08 |
| 9.34472920e+00| 1.25482127e+00| 2.29711651e-01| 1.33314115e-08 |
| 9.36841789e+00| 1.27896656e+00| 2.24467385e-01| 1.12682537e-08 |
| 9.39210657e+00| 1.30115340e+00| 2.23355594e-01| 9.51836712e-09 |
| 9.41579526e+00| 1.32127414e+00| 2.26909875e-01| 8.03524633e-09 |
| 9.43948395e+00| 1.33923186e+00| 2.35694758e-01| 6.77911139e-09 |
| 9.46317263e+00| 1.35494120e+00| 2.50291098e-01| 5.71596400e-09 |
| 9.48686132e+00| 1.36832904e+00| 2.71275971e-01| 4.81677159e-09 |
| 9.51055000e+00| 1.37933513e+00| 2.99196946e-01| 4.05676284e-09 |
| 9.53423869e+00| 1.38791252e+00| 3.34541072e-01| 3.41481975e-09 |
| 9.55792737e+00| 1.39402793e+00| 3.77699383e-01| 2.87295370e-09 |
| 9.58161606e+00| 1.39766190e+00| 4.28928257e-01| 2.41585425e-09 |
| 9.60530475e+00| 1.39880890e+00| 4.88309504e-01| 2.03050100e-09 |
| 9.62899343e+00| 1.39747722e+00| 5.55711569e-01| 1.70582991e-09 |
| 9.65268212e+00| 1.39368880e+00| 6.30754588e-01| 1.43244692e-09 |
| 9.67637080e+00| 1.38747887e+00| 7.12782307e-01| 1.20238208e-09 |
| 9.70005949e+00| 1.37889550e+00| 8.00843861e-01| 1.00887902e-09 |
| 9.72374817e+00| 1.36799904e+00| 8.93688190e-01| 8.46214491e-10 |
| 9.74743686e+00| 1.35486142e+00| 9.89773346e-01| 7.09544144e-10 |
| 9.77112555e+00| 1.33956541e+00| 1.08729221e+00| 5.94770594e-10 |
| 9.79481423e+00| 1.32220372e+00| 1.18421509e+00| 4.98430825e-10 |
| 9.81850292e+00| 1.30287812e+00| 1.27834850e+00| 4.17600096e-10 |
| 9.84219160e+00| 1.28169840e+00| 1.36740833e+00| 3.49810045e-10 |
| 9.86588029e+00| 1.25878138e+00| 1.44910401e+00| 2.92978935e-10 |
| 9.88956897e+00| 1.23424983e+00| 1.52122976e+00| 2.45352304e-10 |
| 9.91325766e+00| 1.20823137e+00| 1.58175766e+00| 2.05452507e-10 |
| 9.93694635e+00| 1.18085740e+00| 1.62892708e+00| 1.72035856e-10 |
| 9.96063503e+00| 1.15226202e+00| 1.66132504e+00| 1.44056249e-10 |
| 9.98432372e+00| 1.12258095e+00| 1.67795205e+00| 1.20634324e-10 |
| 1.00080124e+01| 1.09195050e+00| 1.67826932e+00| 1.01031328e-10 |
| 1.00317011e+01| 1.06050659e+00| 1.66222401e+00| 8.46269929e-11 |
| 1.00553898e+01| 1.02838381e+00| 1.63025080e+00| 7.09008241e-11 |
| 1.00790785e+01| 9.95714521e-01| 1.58324973e+00| 5.94162864e-11 |
| 1.01027671e+01| 9.62628047e-01| 1.52254175e+00| 4.98074467e-11 |
| 1.01264558e+01| 9.29249930e-01| 1.44980497e+00| 4.17677044e-11 |
| 1.01501445e+01| 8.95701255e-01| 1.36699601e+00| 3.50402886e-11 |
| 1.01738332e+01| 8.62098052e-01| 1.27626123e+00| 2.94102514e-11 |
| 1.01975219e+01| 8.28550789e-01| 1.17984376e+00| 2.46977270e-11 |
| 1.02212106e+01| 7.95163929e-01| 1.07999155e+00| 2.07522604e-11 |
| 1.02448993e+01| 7.62035581e-01| 9.78871806e-01| 1.74480395e-11 |
| 1.02685879e+01| 7.29257221e-01| 8.78496057e-01| 1.46798897e-11 |
| 1.02922766e+01| 6.96913495e-01| 7.80659208e-01| 1.23599103e-11 |
| 1.03159653e+01| 6.65082084e-01| 6.86894647e-01| 1.04146534e-11 |
| 1.03396540e+01| 6.33833650e-01| 5.98446303e-01| 8.78275743e-12 |
| 1.03633427e+01| 6.03231839e-01| 5.16257289e-01| 7.41296472e-12 |
| 1.03870314e+01| 5.73333340e-01| 4.40973799e-01| 6.26246104e-12 |
| 1.04107201e+01| 5.44188006e-01| 3.72962061e-01| 5.29548562e-12 |
| 1.04344087e+01| 5.15839015e-01| 3.12335655e-01| 4.48216841e-12 |
| 1.04580974e+01| 4.88323079e-01| 2.58990193e-01| 3.79755778e-12 |
| 1.04817861e+01| 4.61670683e-01| 2.12642353e-01| 3.22080787e-12 |
| 1.05054748e+01| 4.35906361e-01| 1.72870465e-01| 2.73449973e-12 |
| 1.05291635e+01| 4.11048991e-01| 1.39154203e-01| 2.32407433e-12 |
| 1.05528522e+01| 3.87112118e-01| 1.10911429e-01| 1.97735933e-12 |
| 1.05765409e+01| 3.64104284e-01| 8.75307577e-02| 1.68417403e-12 |
| 1.06002295e+01| 3.42029368e-01| 6.83989589e-02| 1.43599994e-12 |
| 1.06239182e+01| 3.20886941e-01| 5.29227904e-02| 1.22570582e-12 |
| 1.06476069e+01| 3.00672612e-01| 4.05452956e-02| 1.04731857e-12 |
| 1.06712956e+01| 2.81378377e-01| 3.07569156e-02| 8.95831998e-13 |
| 1.06949843e+01| 2.62992964e-01| 2.31020106e-02| 7.67047553e-13 |
| 1.07186730e+01| 2.45502168e-01| 1.71815213e-02| 6.57441409e-13 |
| 1.07423617e+01| 2.28889179e-01| 1.26525623e-02| 5.64053719e-13 |
| 1.07660503e+01| 2.13134892e-01| 9.22572778e-03| 4.84396248e-13 |
| 1.07897390e+01| 1.98218211e-01| 6.66083038e-03| 4.16375349e-13 |
| 1.08134277e+01| 1.84116336e-01| 4.76170061e-03| 3.58227723e-13 |
| 1.08371164e+01| 1.70805028e-01| 3.37056147e-03| 3.08466812e-13 |
| 1.08608051e+01| 1.58258869e-01| 2.36237844e-03| 2.65838071e-13 |
| 1.08844938e+01| 1.46451494e-01| 1.63947384e-03| 2.29281620e-13 |
| 1.09081825e+01| 1.35355816e-01| 1.12659613e-03| 1.97901039e-13 |
| 1.09318711e+01| 1.24944226e-01| 7.66552590e-04| 1.70937305e-13 |
| 1.09555598e+01| 1.15188782e-01| 5.16448590e-04| 1.47746981e-13 |
| 1.09792485e+01| 1.06061381e-01| 3.44528859e-04| 1.27783973e-13 |
| 1.10029372e+01| 9.75339111e-02| 2.27583079e-04| 1.10584257e-13 |
| 1.10266259e+01| 8.95783945e-02| 1.48858418e-04| 9.57530675e-14 |
| 1.10503146e+01| 8.21671119e-02| 9.64117829e-05| 8.29541616e-14 |
| 1.10740033e+01| 7.52727146e-02| 6.18323380e-05| 7.19008021e-14 |
| 1.10976919e+01| 6.88683232e-02| 3.92678816e-05| 6.23481793e-14 |
| 1.11213806e+01| 6.29276137e-02| 2.46947996e-05| 5.40870368e-14 |
| 1.11450693e+01| 5.74248921e-02| 1.53791858e-05| 4.69383031e-14 |
| 1.11687580e+01| 5.23351590e-02| 9.48505122e-06| 4.07485659e-14 |
| 1.11924467e+01| 4.76341623e-02| 5.79362702e-06| 3.53862517e-14 |
| 1.12161354e+01| 4.32984424e-02| 3.50511732e-06| 3.07383974e-14 |
| 1.12398241e+01| 3.93053673e-02| 2.10062255e-06| 2.67079184e-14 |
| 1.12635127e+01| 3.56331604e-02| 1.24727531e-06| 2.32112943e-14 |
| 1.12872014e+01| 3.22609209e-02| 7.33931473e-07| 2.01766057e-14 |
| 1.13108901e+01| 2.91686370e-02| 4.28144096e-07| 1.75418671e-14 |
| 1.13345788e+01| 2.63371936e-02| 2.47746536e-07| 1.52536083e-14 |
| 1.13582675e+01| 2.37483740e-02| 1.42321895e-07| 1.32656669e-14 |
| 1.13819562e+01| 2.13848569e-02| 8.12700914e-08| 1.15381591e-14 |
| 1.14056449e+01| 1.92302083e-02| 4.62182166e-08| 1.00366002e-14 |
| 1.14293335e+01| 1.72688702e-02| 2.62520741e-08| 8.73115338e-15 |
| 1.14530222e+01| 1.54861454e-02| 1.49562580e-08| 7.59598707e-15 |
| 1.14767109e+01| 1.38681786e-02| 8.59869270e-09| 6.60872350e-15 |
| 1.15003996e+01| 1.24019361e-02| 5.03021399e-09| 5.74996640e-15 |
| 1.15240883e+01| 1.10751816e-02| 3.02531593e-09| 5.00289500e-15 |
| 1.15477770e+01| 9.87645149e-03| 1.89172966e-09| 4.35291519e-15 |
| 1.15714657e+01| 8.79502737e-03| 1.24182761e-09| 3.78735923e-15 |
| 1.15951543e+01| 7.82090814e-03| 8.60270234e-10| 3.29522705e-15 |
| 1.16188430e+01| 6.94478050e-03| 6.28213791e-10| 2.86696324e-15 |
| 1.16425317e+01| 6.15798903e-03| 4.80371202e-10| 2.49426460e-15 |
| 1.16662204e+01| 5.45250561e-03| 3.80936923e-10| 2.16991385e-15 |
| 1.16899091e+01| 4.82089877e-03| 3.10221905e-10| 1.88763593e-15 |
| 1.17135978e+01| 4.25630282e-03| 2.57302783e-10| 1.64197368e-15 |
| 1.17372865e+01| 3.75238730e-03| 2.16012756e-10| 1.42818023e-15 |
| 1.17609751e+01| 3.30332668e-03| 1.82770517e-10| 1.24212576e-15 |
| 1.17846638e+01| 2.90377056e-03| 1.55410714e-10| 1.08021669e-15 |
| 1.18083525e+01| 2.54881451e-03| 1.32555533e-10| 9.39325634e-16 |
| 1.18320412e+01| 2.23397166e-03| 1.13276576e-10| 8.16730569e-16 |
| 1.18557299e+01| 1.95514508e-03| 9.69116745e-11| 7.10062055e-16 |
| 1.18794186e+01| 1.70860122e-03| 8.29642007e-11| 6.17257397e-16 |
| 1.19031073e+01| 1.49094417e-03| 7.10463761e-11| 5.36520813e-16 |
| 1.19267959e+01| 1.29909117e-03| 6.08462082e-11| 4.66288816e-16 |
| 1.19504846e+01| 1.13024907e-03| 5.21073041e-11| 4.05200117e-16 |
| 1.19741733e+01| 9.81892028e-04| 4.46158690e-11| 3.52069452e-16 |
| 1.19978620e+01| 8.51740292e-04| 3.81918503e-11| 3.05864809e-16 |
#+end_example
2020-06-25 00:08:56 +02:00
2020-06-26 15:19:33 +02:00
#+BEGIN_SRC gnuplot :var data=dmc-qz-curves :output file :file ../Manuscript/g2-dmc_qz.pdf
2020-06-25 00:08:56 +02:00
reset
set termoption font "Times"
set termoption fontscale 0.6
set key top left
unset grid
set multiplot
set origin 0,0
set size 1,1
set yrange [0:]
set xrange [-35:]
set ylabel "Frequency"
set xlabel "Error in atomization energy (kcal/mol)"
set style fill transparent solid 0.25 # partial transparency
plot data u 1:(0.):2 w filledcurves notitle ls 1, \
data u 1:(0.):4 w filledcurves notitle ls 3, \
data u 1:(0.):5 w filledcurves notitle ls 2,\
data u 1:2 w l title "DFT" ls 1, \
data u 1:4 w l title "{/Symbol m}=0.50" ls 3 ,\
data u 1:5 w l title "{/Symbol m}=1.00" ls 2
set origin 0.15,0.25
unset key
set size 0.5,0.5
set xrange [-1:1]
set ylabel ""
set xlabel ""
set style fill transparent solid 0.25 # partial transparency
plot data u 1:(0.):2 w filledcurves notitle ls 1, \
data u 1:(0.):4 w filledcurves notitle ls 3, \
data u 1:2 w l title "DFT" ls 1, \
data u 1:4 w l title "{/Symbol m}=0.50" ls 3
unset multiplot
2020-06-26 15:19:33 +02:00
#+END_SRC
2020-06-25 00:08:56 +02:00
2020-06-26 15:19:33 +02:00
#+RESULTS:
[[file:../Manuscript/g2-dmc_qz.pdf ]]
