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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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#+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
| | H_{2}O | | | | H | | | O | | | |
| $\mu$ | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | E_atomization | |
|-------+--------+----------------+--------------+------+---------------+--------------+-------+----------------+--------------+--------------+--------------|
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| 1.e-6 | 11 | -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 | 53 | -17.2537172349 | 0.0005108024 | 1 | -0.4999868887 | 0.0000149003 | 22 | -15.8928444962 | 0.0000484284 | 0.36089896 | 5.1352550e-4 |
| 0.50 | 1442 | -17.2577489156 | 0.0001590032 | 1 | -0.4999987389 | 0.0000138110 | 95 | -15.8933526777 | 0.0001305214 | 0.36439876 | 2.0663819e-4 |
| 0.75 | 3213 | -17.2583975528 | 0.0002828675 | 1 | -0.5000191125 | 0.0000109315 | 431 | -15.8962312871 | 0.0000796553 | 0.36212804 | 2.9427536e-4 |
| 1.00 | 6743 | -17.2609826285 | 0.0002158278 | 1 | -0.4999862089 | 0.0000119766 | 571 | -15.8985297947 | 0.0000845907 | 0.36248042 | 2.3243086e-4 |
| 1.75 | 54540 | -17.2635480054 | 0.0001864936 | 1 | -0.4999666515 | 0.0000131903 | 1064 | -15.9030314207 | 0.0000811325 | 0.36058328 | 2.0423103e-4 |
| 2.50 | 51691 | -17.2643468817 | 0.0003484087 | 1 | -0.4999801617 | 0.0000094324 | 1879 | -15.9044556541 | 0.0000797733 | 0.35993090 | 3.5767351e-4 |
| 3.80 | 103059 | -17.2636697373 | 0.0002950991 | 1 | -0.5000085861 | 0.0000085475 | 1846 | -15.9046408769 | 0.0000732723 | 0.35901169 | 3.0429990e-4 |
| 5.70 | 102599 | -17.2631675892 | 0.0003358884 | 1 | -0.5000055184 | 0.0000147803 | 1944 | -15.9042738928 | 0.0000731262 | 0.35888266 | 3.4439131e-4 |
| 8.50 | 101803 | -17.2632963114 | 0.0003799317 | 1 | -0.5000010336 | 0.0000123807 | 1943 | -15.9044520693 | 0.0000761691 | 0.35884217 | 3.8788709e-4 |
| inf | 200521 | -17.2638832283 | 0.0002702253 | 1 | -0.4999916320 | 0.0000135918 | 15699 | -15.9039263267 | 0.0000874602 | 0.35997364 | 2.8467609e-4 |
2020-04-28 11:35:58 +02:00
#+TBLFM: $11=(2.*$6+ $9-$3) :: $12=sqrt(2.*$7*$7+$10* $10+$4*$4)
#+BEGIN_SRC gnuplot :var data=h2o-tz-bfd-qmc :output file :file h2o-tz-bfd-qmc.png
reset
set grid
set xrange [0.0:6]
set xtics 0.5
set xlabel "1/$\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
2020-04-27 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
#+RESULTS:
[[file:./coefs-h2o.png ]]
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 ]]
2020-04-27 02:11:06 +02:00
* 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
2020-04-27 19:38:57 +02:00
| | C_{2} | | C | | |
| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
|-------+---------+-------------------+------+-------------------+--------------|
2020-04-28 11:35:58 +02:00
| 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 |
2020-04-27 19:38:57 +02:00
| 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 |
2020-04-27 02:11:06 +02:00
#+TBLFM: $6=(2.*$5-$3)
#+BEGIN_SRC gnuplot :var data=c2-dz-bfd :output file :file c2-dz-bfd.png
reset
set grid
2020-04-28 11:35:58 +02:00
set xrange [0.0:6]
set xtics 0.5
set xlabel "1/$\mu$"
set ylabel "E(sr-PBE)-E(FCI)"
plot data u (1./$1):($3+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"
2020-04-27 02:11:06 +02:00
#+END_SRC
#+RESULTS:
[[file:c2-dz-bfd.png ]]
2020-04-28 11:35:58 +02:00
**** 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) |
2020-06-08 01:23:18 +02:00
| 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 |
2020-04-28 11:35:58 +02:00
#+TBLFM: $8=(2.*$6-$3) :: $9=sqrt(2.*$7*$7+ $4*$4)
2020-06-08 01:23:18 +02:00
2020-04-28 11:35:58 +02:00
#+BEGIN_SRC gnuplot :var data=c2-dz-bfd-qmc :output file :file c2-dz-bfd-qmc.png
reset
set grid
set xrange [0.0:2]
set xtics 0.5
set xlabel "1/$\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.*$6+2.*5.4317735738) sm cs title "C"
#+END_SRC
2020-06-08 01:23:18 +02:00
2020-04-28 11:35:58 +02:00
#+RESULTS:
[[file:c2-dz-bfd-qmc.png ]]
**** Analyzis of coefficients
#+BEGIN_SRC R :results output file graphics :file "./coefs-c2.png" :exports results :width 1000 :height 600
coefs <- list()
mus = c("0.75", "1.00", "1.75", "2.50", "3.80", "5.70", "8.50")
for (mu in mus) {
filename = paste0("/dev/shm/tmp/Anouar/C2/dz_bfd/c2_dz_bfd_ ", mu,"/determinants/psi_coef.gz")
coefs[[mu ]] <- sort(abs(read.table(filename,skip=2)$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:
[[file:./coefs-c2.png ]]
2020-04-27 02:11:06 +02:00
*** 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
2020-04-28 11:35:58 +02:00
68 AOs, 58 MOs
2020-04-27 02:11:06 +02:00
**** 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
2020-04-28 11:35:58 +02:00
| | 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-$3)
2020-04-27 02:11:06 +02:00
2020-04-28 11:35:58 +02:00
#+BEGIN_SRC gnuplot :var data=c2-tz-bfd :output file :file c2-tz-bfd.png
reset
set grid
set xrange [0.0:6]
set xtics 0.5
set xlabel "1/$\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
#+RESULTS:
[[file:c2-tz-bfd.png ]]
2020-04-27 19:38:57 +02:00
# #+RESULTS:
# [[file:c2-tz-bfd.png]]
2020-04-27 02:11:06 +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
2020-04-27 19:27:09 +02:00
138 AOs, _ MOs
2020-04-27 02:11:06 +02:00
HF energy:
**** HF energy:
| C2 | |
| C | |
**** CCSD(T) dissociation energy: ??? au
**** CIPSI with natural orbitals
#+NAME:c2-qz-bfd
2020-04-27 19:38:57 +02:00
| | 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 |
2020-04-27 02:11:06 +02:00
#+TBLFM: $8=(2.*$5+ $7-$3)
2020-04-27 19:38:57 +02:00
# #+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
2020-04-26 01:41:24 +02:00
2020-06-08 01:23:18 +02:00
** G2, $\mu=1/2$
*** FCI avec extrapolation
*** FCI avec mu=0.5, mu=1.0
* 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
*** DONE CCSD(T)
**** 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 |
| 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 |
| CH | -6.030335 | 0.122048 | 0.133900 | -7.437258 |
| 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 |
| 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 |
| 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 |
| HCl | -15.530195 | 0.156855 | 0.171000 | -8.875933 |
| HCN | -16.115311 | 0.446710 | 0.496900 | -31.494849 |
| HCO | -22.141199 | 0.403084 | 0.444700 | -26.114492 |
| 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 |
| Na2 | -0.381541 | 0.033088 | 0.026800 | 3.945542 |
| NaCl | -15.184335 | 0.135814 | 0.157400 | -13.545436 |
| 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 |
| 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 |
| 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 |
| SO2 | -42.025286 | 0.301732 | 0.414400 | -70.700256 |
| SO | -26.046383 | 0.152658 | 0.200700 | -30.147059 |
|---------+------------+----------+----------+--------------------|
| | | | MAD | 24.100605454545455 |
2020-06-08 01:23:18 +02:00
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
**** MAD = 24.10
*** DONE DFT
**** 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 |
| 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 |
| CH | -6.049219 | 0.133822 | 0.133900 | -0.049116 |
| 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 |
| 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 |
| 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 |
| HCl | -15.604804 | 0.165226 | 0.171000 | -3.623105 |
| HCN | -16.198534 | 0.498038 | 0.496900 | 0.713833 |
| HCO | -22.262019 | 0.449887 | 0.444700 | 3.254932 |
| 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 |
| Na2 | -0.388094 | 0.029199 | 0.026800 | 1.505153 |
| NaCl | -15.269819 | 0.148259 | 0.157400 | -5.735881 |
| 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 |
| 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 |
| 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 |
| SO2 | -42.278179 | 0.373314 | 0.414400 | -25.781815 |
| SO | -26.202316 | 0.194186 | 0.200700 | -4.087746 |
|---------+------------+----------+----------+------------|
| | | | | 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 |
| 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 |
| CH | -6.039336 | 0.133992 | 0.133900 | 0.057494 |
| 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 |
| 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 |
| 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 |
| HCl | -15.573480 | 0.161636 | 0.171000 | -5.876015 |
| HCN | -16.157678 | 0.481825 | 0.496900 | -9.459961 |
| HCO | -22.227978 | 0.430977 | 0.444700 | -8.611273 |
| 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 |
| Na2 | -0.382275 | 0.031458 | 0.026800 | 2.922856 |
| NaCl | -15.239428 | 0.147326 | 0.157400 | -6.321734 |
| 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 |
| 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 |
| 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 |
| SO2 | -42.216285 | 0.347216 | 0.414400 | -42.158747 |
| SO | -26.160130 | 0.182716 | 0.200700 | -11.284931 |
|---------+------------+----------+----------+------------|
| | | | | 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 |
| 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 |
| CH | -6.051735 | 0.131158 | 0.133900 | -1.720354 |
| 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 |
| 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 |
| 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 |
| HCl | -15.610641 | 0.162814 | 0.171000 | -5.136966 |
| HCN | -16.188403 | 0.477119 | 0.496900 | -12.412831 |
| HCO | -22.247789 | 0.429232 | 0.444700 | -9.706149 |
| 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 |
| Na2 | -0.388297 | 0.029211 | 0.026800 | 1.512975 |
| NaCl | -15.275186 | 0.147246 | 0.157400 | -6.371465 |
| 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 |
| 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 |
| 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 |
| SO2 | -42.244171 | 0.332133 | 0.414400 | -51.623428 |
| SO | -26.187489 | 0.173431 | 0.200700 | -17.111743 |
|---------+------------+----------+----------+------------|
| | | | | 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 |
| 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 |
| CH | -6.065520 | 0.133856 | 0.133900 | -0.027889 |
| 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 |
| 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 |
| 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 |
| HCl | -15.620958 | 0.162609 | 0.171000 | -5.265529 |
| HCN | -16.204026 | 0.473206 | 0.496900 | -14.868506 |
| HCO | -22.274671 | 0.422798 | 0.444700 | -13.743833 |
| 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 |
| Na2 | -0.390663 | 0.032439 | 0.026800 | 3.538531 |
| NaCl | -15.286310 | 0.149102 | 0.157400 | -5.207230 |
| 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 |
| 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 |
| 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 |
| SO2 | -42.286626 | 0.326044 | 0.414400 | -55.444250 |
| SO | -26.211855 | 0.171481 | 0.200700 | -18.335010 |
|---------+------------+----------+----------+------------|
| | | | | 11.27 |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
***** MAD = 11.27
*** DONE $\mu=0$
**** CIPSI
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: dz-cipsi-0.00
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.993248 | | | |
| C | -5.415055 | | | |
| Cl | -14.939962 | | | |
| F | -24.186526 | | | |
| H | -0.497467 | | | |
| Li | -0.200658 | | | |
| N | -9.781514 | | | |
| Na | -0.022632 | | | |
| O | -15.892648 | | | |
| P | -6.462366 | | | |
| S | -10.108549 | | | |
| Si | -3.762685 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.558892 | 0.068177 | 0.079400 | -7.042813 |
| C2H2 | -12.471755 | 0.646709 | 0.642400 | 2.704245 |
| C2H4 | -13.725077 | 0.905097 | 0.899000 | 3.826163 |
| C2H6 | -14.956921 | 1.142007 | 1.136900 | 3.204438 |
| CH2_1A1 | -6.693763 | 0.283774 | 0.288900 | -3.216921 |
| CH2_3B1 | -6.717840 | 0.307850 | 0.304100 | 2.352985 |
| CH3 | -7.400854 | 0.493396 | 0.490800 | 1.629309 |
| CH3Cl | -22.481099 | 0.633680 | 0.631000 | 1.681825 |
| CH4 | -8.076189 | 0.671265 | 0.670300 | 0.605321 |
| CH | -6.046751 | 0.134228 | 0.133900 | 0.205939 |
| Cl2 | -29.973622 | 0.093699 | 0.094000 | -0.189045 |
| ClF | -39.225341 | 0.098854 | 0.100100 | -0.782028 |
| ClO | -30.939725 | 0.107115 | 0.104700 | 1.515226 |
| CN | -15.442585 | 0.246016 | 0.288800 | -26.847116 |
| CO | -21.720796 | 0.413093 | 0.413700 | -0.381048 |
| CO2 | -37.836720 | 0.636369 | 0.621400 | 9.393025 |
| CS | -15.798392 | 0.274788 | 0.274000 | 0.494574 |
| F2 | -48.441597 | 0.068546 | 0.062200 | 3.982102 |
| H2CO | -22.906458 | 0.603820 | 0.596700 | 4.468077 |
| H2O | -17.246706 | 0.359123 | 0.371900 | -8.017457 |
| H2O2 | -33.202083 | 0.421852 | 0.429400 | -4.736392 |
| H2S | -11.389764 | 0.286281 | 0.292000 | -3.588781 |
| H3COH | -24.114576 | 0.817003 | 0.818700 | -1.064732 |
| H3CSH | -18.268126 | 0.754653 | 0.757000 | -1.473010 |
| HCl | -15.604810 | 0.167381 | 0.171000 | -2.271269 |
| HCN | -16.198541 | 0.504504 | 0.496900 | 4.771874 |
| HCO | -22.259685 | 0.454514 | 0.444700 | 6.158611 |
| HF | -24.897718 | 0.213725 | 0.226100 | -7.765617 |
| HOCl | -31.590638 | 0.260560 | 0.264700 | -2.597620 |
| Li2 | -0.428520 | 0.027205 | 0.038900 | -7.338974 |
| LiF | -24.594032 | 0.206849 | 0.222000 | -9.507551 |
| LiH | -0.782772 | 0.084647 | 0.092430 | -4.883785 |
| N2 | -19.930508 | 0.367480 | 0.364600 | 1.807460 |
| N2H4 | -22.248736 | 0.695840 | 0.699600 | -2.359744 |
| Na2 | -0.388095 | 0.342830 | 0.026800 | 198.312096 |
| NaCl | -15.269817 | 0.307223 | 0.157400 | 94.015154 |
| NH | -10.415376 | 0.136395 | 0.133500 | 1.816514 |
| NH2 | -11.068741 | 0.292293 | 0.290400 | 1.187657 |
| NH3 | -11.744362 | 0.470447 | 0.475500 | -3.170923 |
| NO | -25.928710 | 0.254548 | 0.244500 | 6.305391 |
| O2 | -31.991062 | 0.205765 | 0.192400 | 8.386935 |
| OH | -16.556890 | 0.166774 | 0.170200 | -2.149705 |
| P2 | -13.108145 | 0.183412 | 0.186000 | -1.623726 |
| PH2 | -7.698618 | 0.241318 | 0.244000 | -1.683255 |
| PH3 | -8.331879 | 0.377111 | 0.389000 | -7.460633 |
| S2 | -20.387698 | 0.170601 | 0.164000 | 4.142107 |
| Si2 | -7.650866 | 0.125495 | 0.121000 | 2.820832 |
| Si2H6 | -11.327698 | 0.817524 | 0.849000 | -19.751344 |
| SiH2_1A1 | -4.991820 | 0.234201 | 0.243000 | -5.521651 |
| SiH2_3B1 | -4.962913 | 0.205294 | 0.210000 | -2.953238 |
| SiH3 | -5.603913 | 0.348826 | 0.363000 | -8.894184 |
| SiH4 | -6.249393 | 0.496839 | 0.515000 | -11.396495 |
| SiO | -19.946839 | 0.291505 | 0.306700 | -9.534924 |
| SO2 | -42.278211 | 0.384366 | 0.414400 | -18.846905 |
| SO | -26.199468 | 0.198271 | 0.200700 | -1.524245 |
|---------+------------+----------+----------+------------|
| | | | MAD | 10.08 |
#+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
| | Total E | Delta E | | | Reference | Error | |
| | Hartree | Hartree | | | Hartree | kcal/mol | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| Be | -0.998195 | 0.000084 | 0.000000 | 0.000119 | | | |
| C | -5.416566 | 0.000150 | 0.000000 | 0.000213 | | | |
| Cl | -14.941245 | 0.000447 | 0.000000 | 0.000632 | | | |
| F | -24.189403 | 0.000284 | 0.000000 | 0.000401 | | | |
| H | -0.500022 | 0.000016 | 0.000000 | 0.000023 | | | |
| Li | -0.196328 | 0.000010 | 0.000000 | 0.000015 | | | |
| N | -9.788652 | 0.000184 | 0.000000 | 0.000261 | | | |
| Na | -0.182137 | 0.000007 | 0.000000 | 0.000009 | | | |
| O | -15.893004 | 0.000249 | 0.000000 | 0.000351 | | | |
| P | -6.462677 | 0.000178 | 0.000000 | 0.000251 | | | |
| S | -10.109875 | 0.000259 | 0.000000 | 0.000367 | | | |
| Si | -3.758652 | 0.000155 | 0.000000 | 0.000219 | | | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| BeH | -1.577113 | 0.000136 | 0.078896 | 0.000161 | 0.079400 | -0.316081 | 0.101037 |
| C2H2 | -12.484306 | 0.000544 | 0.651129 | 0.000622 | 0.642400 | 5.477726 | 0.390311 |
| C2H4 | -13.738603 | 0.000925 | 0.905381 | 0.000975 | 0.899000 | 4.004129 | 0.611816 |
| C2H6 | -14.980663 | 0.000903 | 1.147396 | 0.000957 | 1.136900 | 6.586444 | 0.600403 |
| CH2_1A1 | -6.702902 | 0.000274 | 0.286291 | 0.000314 | 0.288900 | -1.637004 | 0.197212 |
| CH2_3B1 | -6.725283 | 0.000288 | 0.308672 | 0.000326 | 0.304100 | 2.868731 | 0.204805 |
| CH3 | -7.411669 | 0.000364 | 0.495036 | 0.000397 | 0.490800 | 2.657913 | 0.249214 |
| CH3Cl | -22.490031 | 0.000909 | 0.632153 | 0.001025 | 0.631000 | 0.723298 | 0.643303 |
| CH4 | -8.092553 | 0.000363 | 0.675897 | 0.000399 | 0.670300 | 3.511964 | 0.250151 |
| CH | -6.049161 | 0.000205 | 0.132572 | 0.000255 | 0.133900 | -0.833098 | 0.160006 |
| Cl2 | -29.971055 | 0.000733 | 0.088565 | 0.001156 | 0.094000 | -3.410271 | 0.725335 |
| ClF | -39.218604 | 0.000684 | 0.087957 | 0.000865 | 0.100100 | -7.620100 | 0.542541 |
| ClO | -30.923695 | 0.000772 | 0.089446 | 0.000926 | 0.104700 | -9.572074 | 0.580869 |
| CN | -15.440439 | 0.000769 | 0.235221 | 0.000805 | 0.288800 | -33.621405 | 0.505013 |
| CO | -21.720503 | 0.000492 | 0.410932 | 0.000571 | 0.413700 | -1.736715 | 0.358251 |
| CO2 | -37.823903 | 0.000944 | 0.621328 | 0.001078 | 0.621400 | -0.045019 | 0.676306 |
| CS | -15.791740 | 0.000480 | 0.265299 | 0.000566 | 0.274000 | -5.460020 | 0.354871 |
| F2 | -48.422635 | 0.000687 | 0.043830 | 0.000891 | 0.062200 | -11.527266 | 0.559416 |
| H2CO | -22.906324 | 0.000575 | 0.596709 | 0.000645 | 0.596700 | 0.005546 | 0.404853 |
| H2O | -17.253507 | 0.000320 | 0.360458 | 0.000406 | 0.371900 | -7.179990 | 0.254913 |
| H2O2 | -33.193945 | 0.000760 | 0.407892 | 0.000909 | 0.429400 | -13.496719 | 0.570445 |
| H2S | -11.395515 | 0.000391 | 0.285594 | 0.000471 | 0.292000 | -4.019632 | 0.295274 |
| H3COH | -24.125862 | 0.000882 | 0.816201 | 0.000931 | 0.818700 | -1.567895 | 0.584320 |
| H3CSH | -18.279519 | 0.000852 | 0.752988 | 0.000905 | 0.757000 | -2.517762 | 0.568093 |
| HCl | -15.610321 | 0.000350 | 0.169054 | 0.000568 | 0.171000 | -1.221384 | 0.356469 |
| HCN | -16.202249 | 0.000494 | 0.497008 | 0.000549 | 0.496900 | 0.067993 | 0.344280 |
| HCO | -22.250594 | 0.000512 | 0.441001 | 0.000589 | 0.444700 | -2.321031 | 0.369470 |
| HF | -24.906363 | 0.000324 | 0.216938 | 0.000431 | 0.226100 | -5.749100 | 0.270501 |
| HOCl | -31.585137 | 0.000768 | 0.250865 | 0.000922 | 0.264700 | -8.681338 | 0.578818 |
| Li2 | -0.427804 | 0.000071 | 0.035147 | 0.000074 | 0.038900 | -2.354765 | 0.046550 |
| LiF | -24.605221 | 0.000310 | 0.219490 | 0.000421 | 0.222000 | -1.575114 | 0.263918 |
| LiH | -0.787749 | 0.000088 | 0.091399 | 0.000090 | 0.092430 | -0.647208 | 0.056310 |
| N2 | -19.929286 | 0.000488 | 0.351981 | 0.000612 | 0.364600 | -7.918621 | 0.383837 |
| N2H4 | -22.255566 | 0.000807 | 0.678171 | 0.000890 | 0.699600 | -13.446931 | 0.558545 |
| Na2 | -0.391093 | 0.000083 | 0.026819 | 0.000084 | 0.026800 | 0.011832 | 0.052871 |
| NaCl | -15.281629 | 0.001813 | 0.158247 | 0.001867 | 0.157400 | 0.531810 | 1.171665 |
| NH | -10.417335 | 0.000285 | 0.128660 | 0.000340 | 0.133500 | -3.037172 | 0.213334 |
| NH2 | -11.073037 | 0.000360 | 0.284340 | 0.000406 | 0.290400 | -3.802616 | 0.254907 |
| NH3 | -11.755990 | 0.000357 | 0.467270 | 0.000404 | 0.475500 | -5.164547 | 0.253765 |
| NO | -25.910819 | 0.000562 | 0.229162 | 0.000642 | 0.244500 | -9.624630 | 0.402589 |
| O2 | -31.963853 | 0.000612 | 0.177845 | 0.000788 | 0.192400 | -9.133606 | 0.494573 |
| OH | -16.557094 | 0.000387 | 0.164067 | 0.000460 | 0.170200 | -3.848291 | 0.288670 |
| P2 | -13.098382 | 0.000513 | 0.173028 | 0.000624 | 0.186000 | -8.140314 | 0.391593 |
| PH2 | -7.702709 | 0.000369 | 0.239987 | 0.000411 | 0.244000 | -2.518477 | 0.257688 |
| PH3 | -8.340354 | 0.000340 | 0.377610 | 0.000386 | 0.389000 | -7.147537 | 0.242474 |
| S2 | -20.373926 | 0.000571 | 0.154175 | 0.000772 | 0.164000 | -6.165346 | 0.484156 |
| Si2 | -7.634251 | 0.000566 | 0.116946 | 0.000645 | 0.121000 | -2.543810 | 0.404815 |
| Si2H6 | -11.363920 | 0.000935 | 0.846480 | 0.000990 | 0.849000 | -1.581144 | 0.621155 |
| SiH2_1A1 | -4.999943 | 0.000386 | 0.241246 | 0.000417 | 0.243000 | -1.100808 | 0.261969 |
| SiH2_3B1 | -4.969816 | 0.000301 | 0.211119 | 0.000340 | 0.210000 | 0.701938 | 0.213489 |
| SiH3 | -5.619327 | 0.000390 | 0.360608 | 0.000423 | 0.363000 | -1.501146 | 0.265239 |
| SiH4 | -6.273338 | 0.000423 | 0.514596 | 0.000455 | 0.515000 | -0.253598 | 0.285436 |
| SiO | -19.948829 | 0.000429 | 0.297172 | 0.000520 | 0.306700 | -5.978694 | 0.326196 |
| SO2 | -42.273462 | 0.001058 | 0.377578 | 0.001198 | 0.414400 | -23.106075 | 0.751574 |
| SO | -26.189928 | 0.000678 | 0.187048 | 0.000767 | 0.200700 | -8.566730 | 0.481488 |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| | | | | | | 5.07 | 0.44 |
#+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
*** DONE $\mu=1/4$
**** CIPSI
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: dz-cipsi-0.25
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.990898 | | | |
| C | -5.418170 | | | |
| Cl | -14.937611 | | | |
| F | -24.188208 | | | |
| H | -0.498899 | | | |
| Li | -0.198788 | | | |
| N | -9.786270 | | | |
| Na | -0.176097 | | | |
| O | -15.894795 | | | |
| P | -6.461580 | | | |
| S | -10.106026 | | | |
| Si | -3.759767 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.558909 | 0.069111 | 0.079400 | -6.456475 |
| C2H2 | -12.471698 | 0.637560 | 0.642400 | -3.037220 |
| C2H4 | -13.726706 | 0.894768 | 0.899000 | -2.655519 |
| C2H6 | -14.962823 | 1.133087 | 1.136900 | -2.392704 |
| CH2_1A1 | -6.693768 | 0.277799 | 0.288900 | -6.966033 |
| CH2_3B1 | -6.720192 | 0.304223 | 0.304100 | 0.077471 |
| CH3 | -7.402377 | 0.487509 | 0.490800 | -2.065178 |
| CH3Cl | -22.479630 | 0.627151 | 0.631000 | -2.415124 |
| CH4 | -8.077764 | 0.663997 | 0.670300 | -3.955332 |
| CH | -6.046905 | 0.129835 | 0.133900 | -2.550684 |
| Cl2 | -29.964137 | 0.088916 | 0.094000 | -3.190568 |
| ClF | -39.223298 | 0.097479 | 0.100100 | -1.644539 |
| ClO | -30.934485 | 0.102079 | 0.104700 | -1.644598 |
| CN | -15.489681 | 0.285241 | 0.288800 | -2.233465 |
| CO | -21.724108 | 0.411144 | 0.413700 | -1.604169 |
| CO2 | -37.837557 | 0.629798 | 0.621400 | 5.269703 |
| CS | -15.789705 | 0.265510 | 0.274000 | -5.327873 |
| F2 | -48.443178 | 0.066763 | 0.062200 | 2.863228 |
| H2CO | -22.908464 | 0.597700 | 0.596700 | 0.627571 |
| H2O | -17.249751 | 0.357158 | 0.371900 | -9.250928 |
| H2O2 | -33.205714 | 0.418325 | 0.429400 | -6.949513 |
| H2S | -11.384757 | 0.280933 | 0.292000 | -6.944801 |
| H3COH | -24.120733 | 0.812171 | 0.818700 | -4.097129 |
| H3CSH | -18.266078 | 0.746285 | 0.757000 | -6.723789 |
| HCl | -15.601020 | 0.164510 | 0.171000 | -4.072465 |
| HCN | -16.198560 | 0.495220 | 0.496900 | -1.054027 |
| HCO | -22.261161 | 0.449297 | 0.444700 | 2.884545 |
| HF | -24.900836 | 0.213729 | 0.226100 | -7.763223 |
| HOCl | -31.588728 | 0.257423 | 0.264700 | -4.566233 |
| Li2 | -0.427271 | 0.029694 | 0.038900 | -5.776626 |
| LiF | -24.598963 | 0.211967 | 0.222000 | -6.295769 |
| LiH | -0.784367 | 0.086680 | 0.092430 | -3.608453 |
| N2 | -19.931576 | 0.359035 | 0.364600 | -3.491877 |
| N2H4 | -22.254132 | 0.685994 | 0.699600 | -8.537908 |
| Na2 | -0.384111 | 0.031918 | 0.026800 | 3.211375 |
| NaCl | -15.267390 | 0.153682 | 0.157400 | -2.332817 |
| NH | -10.417015 | 0.131845 | 0.133500 | -1.038490 |
| NH2 | -11.069643 | 0.285574 | 0.290400 | -3.028271 |
| NH3 | -11.746153 | 0.463185 | 0.475500 | -7.728019 |
| NO | -25.930468 | 0.249403 | 0.244500 | 3.076957 |
| O2 | -31.992300 | 0.202710 | 0.192400 | 6.469744 |
| OH | -16.558997 | 0.165303 | 0.170200 | -3.072822 |
| P2 | -13.090532 | 0.167372 | 0.186000 | -11.689277 |
| PH2 | -7.693593 | 0.234214 | 0.244000 | -6.140965 |
| PH3 | -8.326289 | 0.368010 | 0.389000 | -13.171175 |
| S2 | -20.373301 | 0.161249 | 0.164000 | -1.726247 |
| Si2 | -7.628879 | 0.109345 | 0.121000 | -7.313897 |
| Si2H6 | -11.325316 | 0.812385 | 0.849000 | -22.976204 |
| SiH2_1A1 | -4.987179 | 0.229613 | 0.243000 | -8.400549 |
| SiH2_3B1 | -4.960986 | 0.203420 | 0.210000 | -4.129318 |
| SiH3 | -5.602453 | 0.345988 | 0.363000 | -10.675270 |
| SiH4 | -6.248122 | 0.492757 | 0.515000 | -13.957637 |
| SiO | -19.945329 | 0.290767 | 0.306700 | -9.998336 |
| SO2 | -42.274650 | 0.379035 | 0.414400 | -22.191981 |
| SO | -26.195430 | 0.194609 | 0.200700 | -3.822324 |
|---------+------------+----------+----------+------------|
| | | | MAD | 5.55 |
#+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
| | Total E | | Delta E | | Reference | Error | |
| | Hartree | | Hartree | | Hartree | kcal/mol | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| Be | -1.000950 | 0.000077 | 0.000000 | 0.000109 | | | |
| C | -5.418125 | 0.000127 | 0.000000 | 0.000180 | | | |
| Cl | -14.941712 | 0.000114 | 0.000000 | 0.000162 | | | |
| F | -24.188728 | 0.000285 | 0.000000 | 0.000403 | | | |
| H | -0.499992 | 0.000020 | 0.000000 | 0.000029 | | | |
| Li | -0.196329 | 0.000015 | 0.000000 | 0.000021 | | | |
| N | -9.788667 | 0.000111 | 0.000000 | 0.000157 | | | |
| Na | -0.182037 | 0.000024 | 0.000000 | 0.000033 | | | |
| O | -15.892785 | 0.000180 | 0.000000 | 0.000254 | | | |
| P | -6.464300 | 0.000138 | 0.000000 | 0.000195 | | | |
| S | -10.109068 | 0.000153 | 0.000000 | 0.000217 | | | |
| Si | -3.759874 | 0.000098 | 0.000000 | 0.000139 | | | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| BeH | -1.577971 | 0.000128 | 0.077029 | 0.000151 | 0.079400 | -1.487643 | 0.094552 |
| C2H2 | -12.486730 | 0.000669 | 0.650496 | 0.000716 | 0.642400 | 5.080370 | 0.449548 |
| C2H4 | -13.741231 | 0.000683 | 0.905014 | 0.000733 | 0.899000 | 3.773550 | 0.460116 |
| C2H6 | -14.980526 | 0.000464 | 1.144325 | 0.000543 | 1.136900 | 4.659101 | 0.340885 |
| CH2_1A1 | -6.705096 | 0.000214 | 0.286988 | 0.000252 | 0.288900 | -1.200013 | 0.158314 |
| CH2_3B1 | -6.725226 | 0.000143 | 0.307118 | 0.000196 | 0.304100 | 1.893573 | 0.122759 |
| CH3 | -7.412609 | 0.000358 | 0.494508 | 0.000385 | 0.490800 | 2.326982 | 0.241282 |
| CH3Cl | -22.492399 | 0.000748 | 0.632586 | 0.000770 | 0.631000 | 0.995103 | 0.483283 |
| CH4 | -8.093244 | 0.000174 | 0.675152 | 0.000231 | 0.670300 | 3.044423 | 0.144710 |
| CH | -6.049806 | 0.000150 | 0.131689 | 0.000197 | 0.133900 | -1.387389 | 0.123828 |
| Cl2 | -29.973351 | 0.000494 | 0.089927 | 0.000545 | 0.094000 | -2.555890 | 0.341684 |
| ClF | -39.219049 | 0.000920 | 0.088609 | 0.000970 | 0.100100 | -7.210469 | 0.608396 |
| ClO | -30.924581 | 0.000543 | 0.090083 | 0.000583 | 0.104700 | -9.172141 | 0.366117 |
| CN | -15.490160 | 0.000308 | 0.283368 | 0.000351 | 0.288800 | -3.408539 | 0.220358 |
| CO | -21.723377 | 0.000665 | 0.412467 | 0.000700 | 0.413700 | -0.773921 | 0.439229 |
| CO2 | -37.822849 | 0.000494 | 0.619154 | 0.000624 | 0.621400 | -1.409325 | 0.391315 |
| CS | -15.796844 | 0.000377 | 0.269651 | 0.000426 | 0.274000 | -2.728813 | 0.267315 |
| F2 | -48.421969 | 0.000420 | 0.044513 | 0.000708 | 0.062200 | -11.098678 | 0.444069 |
| H2CO | -22.906726 | 0.000603 | 0.595833 | 0.000643 | 0.596700 | -0.544331 | 0.403588 |
| H2O | -17.253825 | 0.000305 | 0.361056 | 0.000356 | 0.371900 | -6.804531 | 0.223570 |
| H2O2 | -33.192631 | 0.000246 | 0.407077 | 0.000437 | 0.429400 | -14.008183 | 0.274326 |
| H2S | -11.397763 | 0.000419 | 0.288711 | 0.000448 | 0.292000 | -2.063710 | 0.281350 |
| H3COH | -24.124458 | 0.000636 | 0.813580 | 0.000678 | 0.818700 | -3.212607 | 0.425360 |
| H3CSH | -18.283433 | 0.000546 | 0.756272 | 0.000587 | 0.757000 | -0.456731 | 0.368206 |
| HCl | -15.611220 | 0.000442 | 0.169515 | 0.000457 | 0.171000 | -0.931623 | 0.287064 |
| HCN | -16.204158 | 0.000579 | 0.497375 | 0.000603 | 0.496900 | 0.297906 | 0.378384 |
| HCO | -22.253647 | 0.000678 | 0.442745 | 0.000713 | 0.444700 | -1.226619 | 0.447521 |
| HF | -24.906153 | 0.000593 | 0.217433 | 0.000658 | 0.226100 | -5.438329 | 0.412875 |
| HOCl | -31.587513 | 0.000397 | 0.253023 | 0.000451 | 0.264700 | -7.327206 | 0.282720 |
| Li2 | -0.430261 | 0.000053 | 0.037603 | 0.000061 | 0.038900 | -0.814136 | 0.038053 |
| LiF | -24.604507 | 0.000693 | 0.219450 | 0.000749 | 0.222000 | -1.599960 | 0.470022 |
| LiH | -0.787972 | 0.000110 | 0.091651 | 0.000113 | 0.092430 | -0.488719 | 0.070934 |
| N2 | -19.931961 | 0.000410 | 0.354628 | 0.000467 | 0.364600 | -6.257629 | 0.292981 |
| N2H4 | -22.255192 | 0.000763 | 0.677891 | 0.000799 | 0.699600 | -13.622919 | 0.501092 |
| Na2 | -0.391001 | 0.000066 | 0.026926 | 0.000081 | 0.026800 | 0.079339 | 0.051089 |
| NaCl | -15.283725 | 0.001574 | 0.159976 | 0.001579 | 0.157400 | 1.616163 | 0.990687 |
| NH | -10.417875 | 0.000259 | 0.129216 | 0.000283 | 0.133500 | -2.688057 | 0.177463 |
| NH2 | -11.073561 | 0.000181 | 0.284910 | 0.000217 | 0.290400 | -3.444851 | 0.135913 |
| NH3 | -11.755378 | 0.000233 | 0.466736 | 0.000265 | 0.475500 | -5.499711 | 0.166436 |
| NO | -25.913532 | 0.000811 | 0.232081 | 0.000838 | 0.244500 | -7.793344 | 0.525825 |
| O2 | -31.966079 | 0.000404 | 0.180509 | 0.000540 | 0.192400 | -7.461779 | 0.339051 |
| OH | -16.557945 | 0.000264 | 0.165168 | 0.000320 | 0.170200 | -3.157852 | 0.200625 |
| P2 | -13.103593 | 0.000602 | 0.174993 | 0.000662 | 0.186000 | -6.907095 | 0.415396 |
| PH2 | -7.704684 | 0.000262 | 0.240399 | 0.000299 | 0.244000 | -2.259446 | 0.187559 |
| PH3 | -8.342310 | 0.000522 | 0.378034 | 0.000543 | 0.389000 | -6.881522 | 0.340693 |
| S2 | -20.378979 | 0.000644 | 0.160843 | 0.000713 | 0.164000 | -1.980744 | 0.447258 |
| Si2 | -7.635631 | 0.000338 | 0.115883 | 0.000391 | 0.121000 | -3.210959 | 0.245465 |
| Si2H6 | -11.365782 | 0.000704 | 0.846082 | 0.000741 | 0.849000 | -1.831326 | 0.464982 |
| SiH2_1A1 | -5.002280 | 0.000298 | 0.242422 | 0.000316 | 0.243000 | -0.362891 | 0.198585 |
| SiH2_3B1 | -4.971591 | 0.000317 | 0.211733 | 0.000334 | 0.210000 | 1.087719 | 0.209637 |
| SiH3 | -5.620878 | 0.000316 | 0.361028 | 0.000337 | 0.363000 | -1.237534 | 0.211323 |
| SiH4 | -6.274259 | 0.000352 | 0.514417 | 0.000375 | 0.515000 | -0.365936 | 0.235128 |
| SiO | -19.950838 | 0.000744 | 0.298179 | 0.000772 | 0.306700 | -5.347322 | 0.484376 |
| SO2 | -42.273362 | 0.001257 | 0.378724 | 0.001316 | 0.414400 | -22.387194 | 0.825742 |
| SO | -26.191046 | 0.000345 | 0.189193 | 0.000418 | 0.200700 | -7.220757 | 0.262336 |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| | | | | | | 4.04 | 0.37 |
#+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
*** DONE $\mu=1/2$
**** CIPSI
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: dz-cipsi-0.50
2020-06-08 01:23:18 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+--------------------|
| Be | -0.992733 | | | |
| C | -5.424193 | | | |
| Cl | -14.936917 | | | |
| F | -24.211164 | | | |
| H | -0.502302 | | | |
| Li | -0.196387 | | | |
| N | -9.800001 | | | |
| Na | -0.174540 | | | |
| O | -15.911458 | | | |
| P | -6.459292 | | | |
| S | -10.103616 | | | |
| Si | -3.755570 | | | |
|---------+------------+----------+----------+--------------------|
| BeH | -1.559665 | 0.064630 | 0.079400 | -9.268590 |
| C2H2 | -12.471534 | 0.618546 | 0.642400 | -14.968783 |
| C2H4 | -13.729919 | 0.872327 | 0.899000 | -16.737595 |
| C2H6 | -14.972133 | 1.109937 | 1.136900 | -16.919464 |
| CH | -6.051231 | 0.124737 | 0.133900 | -5.750116 |
| CH2_1A1 | -6.698845 | 0.270049 | 0.288900 | -11.829303 |
| CH2_3B1 | -6.727757 | 0.298961 | 0.304100 | -3.224773 |
| CH3 | -7.409416 | 0.478319 | 0.490800 | -7.832194 |
| CH3Cl | -22.477835 | 0.609820 | 0.631000 | -13.290489 |
| CH4 | -8.084849 | 0.651450 | 0.670300 | -11.828671 |
| CN | -15.486349 | 0.262155 | 0.288800 | -16.719820 |
| CO | -21.730324 | 0.394674 | 0.413700 | -11.939218 |
| CO2 | -37.845033 | 0.597923 | 0.621400 | -14.731778 |
| CS | -15.779785 | 0.251977 | 0.274000 | -13.819555 |
| Cl2 | -29.950545 | 0.076711 | 0.094000 | -10.848822 |
| ClF | -39.229805 | 0.081725 | 0.100100 | -11.530775 |
| ClO | -30.931179 | 0.082804 | 0.104700 | -13.740165 |
| F2 | -48.464871 | 0.042543 | 0.062200 | -12.334916 |
| H2CO | -22.915457 | 0.575202 | 0.596700 | -13.490053 |
| H2O | -17.262607 | 0.346545 | 0.371900 | -15.910229 |
| H2O2 | -33.218344 | 0.390824 | 0.429400 | -24.206976 |
| H2S | -11.381054 | 0.272835 | 0.292000 | -12.026395 |
| H3COH | -24.134504 | 0.789646 | 0.818700 | -18.231622 |
| H3CSH | -18.264445 | 0.727429 | 0.757000 | -18.556005 |
| HCN | -16.198797 | 0.472302 | 0.496900 | -15.435639 |
| HCO | -22.265861 | 0.427908 | 0.444700 | -10.537012 |
| HCl | -15.598913 | 0.159695 | 0.171000 | -7.094202 |
| HF | -24.921651 | 0.208185 | 0.226100 | -11.241954 |
| HOCl | -31.588809 | 0.238132 | 0.264700 | -16.671508 |
| Li2 | -0.428159 | 0.035385 | 0.038900 | -2.205628 |
| LiF | -24.616249 | 0.208698 | 0.222000 | -8.347308 |
| LiH | -0.783586 | 0.084897 | 0.092430 | -4.726728 |
| NaCl | -15.261719 | 0.150263 | 0.157400 | -4.478848 |
| N2 | -19.934126 | 0.334123 | 0.364600 | -19.124792 |
| N2H4 | -22.263550 | 0.654340 | 0.699600 | -28.400957 |
| NH | -10.426427 | 0.124124 | 0.133500 | -5.883439 |
| NH2 | -11.077771 | 0.273166 | 0.290400 | -10.814775 |
| NH3 | -11.754660 | 0.447753 | 0.475500 | -17.411264 |
| NO | -25.936476 | 0.225016 | 0.244500 | -12.226195 |
| Na2 | -0.382440 | 0.033360 | 0.026800 | 4.116616 |
| O2 | -32.000687 | 0.177770 | 0.192400 | -9.180349 |
| OH | -16.572557 | 0.158797 | 0.170200 | -7.155712 |
| P2 | -13.076194 | 0.157610 | 0.186000 | -17.814920 |
| PH2 | -7.690653 | 0.226758 | 0.244000 | -10.819833 |
| PH3 | -8.323782 | 0.357585 | 0.389000 | -19.713400 |
| S2 | -20.355983 | 0.148751 | 0.164000 | -9.568719 |
| SO | -26.191085 | 0.176011 | 0.200700 | -15.492522 |
| SO2 | -42.269696 | 0.343164 | 0.414400 | -44.701439 |
| Si2 | -7.617058 | 0.105918 | 0.121000 | -9.464121 |
| Si2H6 | -11.328621 | 0.803669 | 0.849000 | -28.445369 |
| SiH2_1A1 | -4.985178 | 0.225004 | 0.243000 | -11.292633 |
| SiH2_3B1 | -4.960320 | 0.200146 | 0.210000 | -6.183349 |
| SiH3 | -5.604066 | 0.341591 | 0.363000 | -13.434514 |
| SiH4 | -6.251949 | 0.487171 | 0.515000 | -17.462796 |
| SiO | -19.943845 | 0.276817 | 0.306700 | -18.752034 |
|---------+------------+----------+----------+--------------------|
| | | | MAD | 13.42 |
#+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 |
| 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 |
| CH | -6.056035 | 0.000123 | 0.133695 | 0.000138 | 0.133900 | -0.128821 | 0.086597 |
| 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 |
| 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 |
| 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 |
| HCl | -15.619019 | 0.000217 | 0.169451 | 0.000298 | 0.171000 | -0.971823 | 0.186909 |
| 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 |
| 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 |
| Na2 | -0.391012 | 0.000017 | 0.026941 | 0.000032 | 0.026800 | 0.088254 | 0.020137 |
| 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 |
| 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 |
| 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 |
| SO2 | -42.282962 | 0.001156 | 0.380718 | 0.001182 | 0.414400 | -21.135723 | 0.741873 |
| SO | -26.198185 | 0.000889 | 0.189064 | 0.000903 | 0.200700 | -7.301947 | 0.566667 |
|---------+------------+----------+----------+----------+----------+------------+----------|
| | | | | | | 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
2020-06-08 01:23:18 +02:00
| | Total E | | Delta E | | Ref | Error | |
| | Hartree | | Hartree | | | kcal/mol | |
|---------+------------+----------+----------+----------+----------+------------+----------|
| Be | -1.005733 | 0.000012 | 0.000000 | 0.000018 | | | |
| C | -5.422446 | 0.000070 | 0.000000 | 0.000100 | | | |
| Cl | -14.949689 | 0.000087 | 0.000000 | 0.000122 | | | |
| F | -24.188815 | 0.000114 | 0.000000 | 0.000161 | | | |
| H | -0.499996 | 0.000007 | 0.000000 | 0.000010 | | | |
| Li | -0.196329 | 0.000004 | 0.000000 | 0.000006 | | | |
| N | -9.789676 | 0.000079 | 0.000000 | 0.000112 | | | |
| Na | -0.182136 | 0.000008 | 0.000000 | 0.000011 | | | |
| O | -15.893286 | 0.000064 | 0.000000 | 0.000091 | | | |
| P | -6.467896 | 0.000077 | 0.000000 | 0.000109 | | | |
| S | -10.115941 | 0.000074 | 0.000000 | 0.000104 | | | |
| Si | -3.762860 | 0.000047 | 0.000000 | 0.000066 | | | |
|---------+------------+----------+----------+----------+----------+------------+----------|
| BeH | -1.580444 | 0.000075 | 0.074715 | 0.000076 | 0.079400 | -2.939685 | 0.047668 |
| C2H2 | -12.491168 | 0.000383 | 0.646285 | 0.000408 | 0.642400 | 2.437853 | 0.256215 |
| C2H4 | -13.744599 | 0.000444 | 0.899725 | 0.000466 | 0.899000 | 0.455073 | 0.292715 |
| C2H6 | -14.983176 | 0.000623 | 1.138311 | 0.000640 | 1.136900 | 0.885531 | 0.401733 |
| CH2_1A1 | -6.711440 | 0.000139 | 0.289004 | 0.000157 | 0.288900 | 0.064962 | 0.098268 |
| CH2_3B1 | -6.727391 | 0.000143 | 0.304954 | 0.000160 | 0.304100 | 0.535803 | 0.100646 |
| CH3 | -7.413712 | 0.000127 | 0.491280 | 0.000147 | 0.490800 | 0.301192 | 0.092205 |
| CH3Cl | -22.499891 | 0.000809 | 0.627770 | 0.000817 | 0.631000 | -2.026712 | 0.512703 |
| CH4 | -8.093698 | 0.000266 | 0.671270 | 0.000276 | 0.670300 | 0.608405 | 0.173340 |
| CH | -6.056197 | 0.000083 | 0.133756 | 0.000109 | 0.133900 | -0.090328 | 0.068429 |
| Cl2 | -29.987339 | 0.000995 | 0.087961 | 0.001010 | 0.094000 | -3.789372 | 0.633674 |
| ClF | -39.225577 | 0.000775 | 0.087074 | 0.000788 | 0.100100 | -8.174187 | 0.494734 |
| ClO | -30.934845 | 0.000499 | 0.091871 | 0.000511 | 0.104700 | -8.050392 | 0.320560 |
| CN | -15.497971 | 0.000251 | 0.285850 | 0.000272 | 0.288800 | -1.851206 | 0.170797 |
| CO | -21.728259 | 0.000361 | 0.412527 | 0.000373 | 0.413700 | -0.735981 | 0.234286 |
| CO2 | -37.827070 | 0.001289 | 0.618053 | 0.001297 | 0.621400 | -2.100522 | 0.813791 |
| CS | -15.807213 | 0.000434 | 0.268826 | 0.000446 | 0.274000 | -3.246664 | 0.279694 |
| F2 | -48.424857 | 0.000827 | 0.047228 | 0.000857 | 0.062200 | -9.394885 | 0.538069 |
| H2CO | -22.912166 | 0.000600 | 0.596443 | 0.000608 | 0.596700 | -0.161127 | 0.381237 |
| H2O | -17.254291 | 0.000159 | 0.361014 | 0.000172 | 0.371900 | -6.831237 | 0.107807 |
| H2O2 | -33.194557 | 0.000902 | 0.407994 | 0.000911 | 0.429400 | -13.432729 | 0.571901 |
| H2S | -11.403508 | 0.000134 | 0.287577 | 0.000153 | 0.292000 | -2.775745 | 0.096133 |
| H3COH | -24.128469 | 0.000930 | 0.812755 | 0.000936 | 0.818700 | -3.730536 | 0.587170 |
| H3CSH | -18.289905 | 0.000597 | 0.751536 | 0.000607 | 0.757000 | -3.428421 | 0.380612 |
| HCl | -15.618568 | 0.000238 | 0.168884 | 0.000254 | 0.171000 | -1.328058 | 0.159119 |
| HCN | -16.209503 | 0.000366 | 0.497386 | 0.000382 | 0.496900 | 0.305097 | 0.239420 |
| HCO | -22.256546 | 0.000832 | 0.440819 | 0.000838 | 0.444700 | -2.435571 | 0.525542 |
| HF | -24.905370 | 0.000150 | 0.216560 | 0.000189 | 0.226100 | -5.986662 | 0.118575 |
| HOCl | -31.594348 | 0.000910 | 0.251377 | 0.000916 | 0.264700 | -8.360050 | 0.574866 |
| Li2 | -0.431297 | 0.000010 | 0.038639 | 0.000013 | 0.038900 | -0.163614 | 0.008245 |
| LiF | -24.603053 | 0.000218 | 0.217910 | 0.000246 | 0.222000 | -2.566504 | 0.154164 |
| LiH | -0.788039 | 0.000016 | 0.091715 | 0.000018 | 0.092430 | -0.448955 | 0.011471 |
| N2 | -19.937268 | 0.000408 | 0.357917 | 0.000438 | 0.364600 | -4.193666 | 0.274874 |
| N2H4 | -22.257960 | 0.000674 | 0.678627 | 0.000693 | 0.699600 | -13.161038 | 0.434984 |
| Na2 | -0.391068 | 0.000018 | 0.026796 | 0.000024 | 0.026800 | -0.002375 | 0.015169 |
| NaCl | -15.287768 | 0.000707 | 0.155943 | 0.000712 | 0.157400 | -0.913983 | 0.446988 |
| NH | -10.418942 | 0.000074 | 0.129271 | 0.000109 | 0.133500 | -2.654017 | 0.068307 |
| NH2 | -11.074886 | 0.000191 | 0.285219 | 0.000208 | 0.290400 | -3.250996 | 0.130244 |
| NH3 | -11.756232 | 0.000175 | 0.466569 | 0.000194 | 0.475500 | -5.604107 | 0.121553 |
| NO | -25.917289 | 0.000376 | 0.234327 | 0.000389 | 0.244500 | -6.383679 | 0.244231 |
| O2 | -31.967636 | 0.000316 | 0.181064 | 0.000341 | 0.192400 | -7.113317 | 0.214147 |
| OH | -16.558421 | 0.000179 | 0.165140 | 0.000190 | 0.170200 | -3.175345 | 0.119481 |
| P2 | -13.111447 | 0.000355 | 0.175656 | 0.000388 | 0.186000 | -6.491089 | 0.243166 |
| PH2 | -7.708803 | 0.000129 | 0.240916 | 0.000151 | 0.244000 | -1.935333 | 0.094517 |
| PH3 | -8.346383 | 0.000201 | 0.378501 | 0.000216 | 0.389000 | -6.588341 | 0.135759 |
| S2 | -20.388289 | 0.000574 | 0.156408 | 0.000593 | 0.164000 | -4.764171 | 0.371910 |
| Si2 | -7.641189 | 0.000167 | 0.115469 | 0.000191 | 0.121000 | -3.470581 | 0.120134 |
| Si2H6 | -11.371029 | 0.000691 | 0.845336 | 0.000699 | 0.849000 | -2.299207 | 0.438595 |
| SiH2_1A1 | -5.005695 | 0.000197 | 0.242843 | 0.000202 | 0.243000 | -0.098230 | 0.127067 |
| SiH2_3B1 | -4.973133 | 0.000133 | 0.210282 | 0.000142 | 0.210000 | 0.176718 | 0.088899 |
| SiH3 | -5.623565 | 0.000149 | 0.360719 | 0.000157 | 0.363000 | -1.431566 | 0.098601 |
| SiH4 | -6.276686 | 0.000227 | 0.513844 | 0.000233 | 0.515000 | -0.725479 | 0.146503 |
| SiO | -19.954139 | 0.000398 | 0.297994 | 0.000406 | 0.306700 | -5.463401 | 0.254487 |
| SO2 | -42.287379 | 0.001756 | 0.384866 | 0.001762 | 0.414400 | -18.532671 | 1.105766 |
| SO | -26.197448 | 0.000375 | 0.188221 | 0.000388 | 0.200700 | -7.830742 | 0.243477 |
|---------+------------+----------+----------+----------+----------+------------+----------|
| | | | | | | 3.74 | 0.35 |
#+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
*** DONE $\mu=1$
**** CIPSI
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: dz-cipsi-1.00
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.997611 | | | |
| C | -5.420006 | | | |
| Cl | -14.923700 | | | |
| F | -24.213585 | | | |
| H | -0.500915 | | | |
| Li | -0.195702 | | | |
| N | -9.797528 | | | |
| Na | -0.174255 | | | |
| O | -15.905353 | | | |
| P | -6.454169 | | | |
| S | -10.093127 | | | |
| Si | -3.752249 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.556367 | 0.057841 | 0.079400 | -13.528518 |
| C2H2 | -12.457919 | 0.616077 | 0.642400 | -16.518135 |
| C2H4 | -13.713486 | 0.869814 | 0.899000 | -18.314755 |
| C2H6 | -14.952030 | 1.106528 | 1.136900 | -19.058990 |
| CH2_1A1 | -6.693312 | 0.271476 | 0.288900 | -10.933550 |
| CH2_3B1 | -6.719689 | 0.297853 | 0.304100 | -3.920345 |
| CH3 | -7.400261 | 0.477510 | 0.490800 | -8.339553 |
| CH3Cl | -22.453467 | 0.607016 | 0.631000 | -15.050240 |
| CH4 | -8.076058 | 0.652392 | 0.670300 | -11.237459 |
| CH | -6.045004 | 0.124083 | 0.133900 | -6.160218 |
| Cl2 | -29.919364 | 0.071964 | 0.094000 | -13.828005 |
| ClF | -39.205454 | 0.068169 | 0.100100 | -20.037087 |
| ClO | -30.900816 | 0.071763 | 0.104700 | -20.668394 |
| CN | -15.473830 | 0.256296 | 0.288800 | -20.396634 |
| CO | -21.713154 | 0.387795 | 0.413700 | -16.255639 |
| CO2 | -37.813665 | 0.582952 | 0.621400 | -24.126272 |
| CS | -15.764849 | 0.251716 | 0.274000 | -13.983341 |
| F2 | -48.446924 | 0.019754 | 0.062200 | -26.635101 |
| H2CO | -22.894495 | 0.567305 | 0.596700 | -18.445616 |
| H2O | -17.252592 | 0.345408 | 0.371900 | -16.623808 |
| H2O2 | -33.189337 | 0.376800 | 0.429400 | -33.006901 |
| H2S | -11.368755 | 0.273798 | 0.292000 | -11.421902 |
| H3COH | -24.111642 | 0.782622 | 0.818700 | -22.639454 |
| H3CSH | -18.240701 | 0.723907 | 0.757000 | -20.765895 |
| HCl | -15.586327 | 0.161712 | 0.171000 | -5.828337 |
| HCN | -16.182131 | 0.463682 | 0.496900 | -20.844565 |
| HCO | -22.244739 | 0.418464 | 0.444700 | -16.463310 |
| HF | -24.920723 | 0.206223 | 0.226100 | -12.472870 |
| HOCl | -31.558798 | 0.228829 | 0.264700 | -22.509312 |
| Li2 | -0.428740 | 0.037335 | 0.038900 | -0.981967 |
| LiF | -24.610269 | 0.200982 | 0.222000 | -13.189002 |
| NaCl | -15.245074 | 0.147118 | 0.157400 | -6.451842 |
| LiH | -0.780131 | 0.083514 | 0.092430 | -5.595016 |
| N2 | -19.913827 | 0.318770 | 0.364600 | -28.758523 |
| N2H4 | -22.236209 | 0.637492 | 0.699600 | -38.973422 |
| Na2 | -0.381829 | 0.033319 | 0.026800 | 4.090576 |
| NH | -10.417551 | 0.119108 | 0.133500 | -9.031300 |
| NH2 | -11.066479 | 0.267120 | 0.290400 | -14.608265 |
| NH3 | -11.743572 | 0.443298 | 0.475500 | -20.207041 |
| NO | -25.910441 | 0.207560 | 0.244500 | -23.180446 |
| O2 | -31.972406 | 0.161699 | 0.192400 | -19.265204 |
| OH | -16.563117 | 0.156848 | 0.170200 | -8.378547 |
| P2 | -13.062640 | 0.154302 | 0.186000 | -19.890610 |
| PH2 | -7.680727 | 0.224728 | 0.244000 | -12.093475 |
| PH3 | -8.313051 | 0.356137 | 0.389000 | -20.622042 |
| S2 | -20.329036 | 0.142783 | 0.164000 | -13.313735 |
| Si2 | -7.607564 | 0.103066 | 0.121000 | -11.253977 |
| Si2H6 | -11.308470 | 0.798481 | 0.849000 | -31.701140 |
| SiH2_1A1 | -4.979344 | 0.225265 | 0.243000 | -11.129170 |
| SiH2_3B1 | -4.951475 | 0.197395 | 0.210000 | -7.909620 |
| SiH3 | -5.594545 | 0.339551 | 0.363000 | -14.714664 |
| SiH4 | -6.242349 | 0.486439 | 0.515000 | -17.922019 |
| SiO | -19.925622 | 0.268019 | 0.306700 | -24.272418 |
| SO2 | -42.224462 | 0.320629 | 0.414400 | -58.842540 |
| SO | -26.163354 | 0.164874 | 0.200700 | -22.481123 |
|---------+------------+----------+----------+------------|
| | | | MAD | 17.07 |
#+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
| | Total E | | Delta E | | Reference | Error | |
| | Hartree | | Hartree | | Hartree | kcal/mol | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| Be | -1.007952 | 0.000012 | 0.000000 | 0.000016 | | | |
| C | -5.429616 | 0.000033 | 0.000000 | 0.000047 | | | |
| Cl | -14.957911 | 0.000125 | 0.000000 | 0.000176 | | | |
| F | -24.189708 | 0.000075 | 0.000000 | 0.000106 | | | |
| H | -0.499984 | 0.000020 | 0.000000 | 0.000029 | | | |
| Li | -0.196348 | 0.000010 | 0.000000 | 0.000014 | | | |
| N | -9.794416 | 0.000037 | 0.000000 | 0.000052 | | | |
| Na | -0.182103 | 0.000035 | 0.000000 | 0.000050 | | | |
| O | -15.895865 | 0.000051 | 0.000000 | 0.000073 | | | |
| P | -6.471376 | 0.000041 | 0.000000 | 0.000059 | | | |
| S | -10.122606 | 0.000038 | 0.000000 | 0.000054 | | | |
| Si | -3.764793 | 0.000031 | 0.000000 | 0.000044 | | | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| BeH | -1.579250 | 0.000937 | 0.071314 | 0.000938 | 0.079400 | -5.073920 | 0.588319 |
| C2H2 | -12.495100 | 0.000288 | 0.635900 | 0.000299 | 0.642400 | -4.078810 | 0.187395 |
| C2H4 | -13.747119 | 0.000376 | 0.887951 | 0.000390 | 0.899000 | -6.933248 | 0.244737 |
| C2H6 | -14.983968 | 0.000387 | 1.124832 | 0.000412 | 1.136900 | -7.572876 | 0.258278 |
| CH2_1A1 | -6.716232 | 0.000080 | 0.286648 | 0.000095 | 0.288900 | -1.413201 | 0.059843 |
| CH2_3B1 | -6.730644 | 0.000050 | 0.301060 | 0.000073 | 0.304100 | -1.907457 | 0.045621 |
| CH3 | -7.416019 | 0.000097 | 0.486452 | 0.000119 | 0.490800 | -2.728686 | 0.074912 |
| CH3Cl | -22.506947 | 0.000469 | 0.619468 | 0.000490 | 0.631000 | -7.236181 | 0.307687 |
| CH4 | -8.094626 | 0.000167 | 0.665074 | 0.000189 | 0.670300 | -3.279230 | 0.118604 |
| CH | -6.062427 | 0.000050 | 0.132827 | 0.000063 | 0.133900 | -0.673247 | 0.039828 |
| Cl2 | -30.001476 | 0.000279 | 0.085654 | 0.000374 | 0.094000 | -5.236972 | 0.234638 |
| ClF | -39.236680 | 0.000338 | 0.089061 | 0.000368 | 0.100100 | -6.927034 | 0.230722 |
| ClO | -30.944753 | 0.000369 | 0.090977 | 0.000392 | 0.104700 | -8.611150 | 0.246245 |
| CN | -15.506720 | 0.000166 | 0.282687 | 0.000173 | 0.288800 | -3.835671 | 0.108781 |
| CO | -21.735455 | 0.000243 | 0.409974 | 0.000251 | 0.413700 | -2.338246 | 0.157395 |
| CO2 | -37.832076 | 0.000396 | 0.610730 | 0.000411 | 0.621400 | -6.695775 | 0.257696 |
| CS | -15.817846 | 0.000198 | 0.265623 | 0.000204 | 0.274000 | -5.256451 | 0.128007 |
| F2 | -48.432448 | 0.000286 | 0.053032 | 0.000323 | 0.062200 | -5.753097 | 0.202704 |
| H2CO | -22.915252 | 0.000192 | 0.589803 | 0.000205 | 0.596700 | -4.327743 | 0.128890 |
| H2O | -17.256766 | 0.000110 | 0.360933 | 0.000128 | 0.371900 | -6.881910 | 0.080388 |
| H2O2 | -33.200709 | 0.000311 | 0.409011 | 0.000330 | 0.429400 | -12.794101 | 0.206847 |
| H2S | -11.408516 | 0.000100 | 0.285942 | 0.000114 | 0.292000 | -3.801350 | 0.071679 |
| H3COH | -24.129361 | 0.000463 | 0.803944 | 0.000474 | 0.818700 | -9.259382 | 0.297326 |
| H3CSH | -18.292741 | 0.000585 | 0.740583 | 0.000593 | 0.757000 | -10.301775 | 0.372099 |
| HCl | -15.626549 | 0.000119 | 0.168654 | 0.000174 | 0.171000 | -1.472062 | 0.108954 |
| HCN | -16.216052 | 0.000231 | 0.492035 | 0.000237 | 0.496900 | -3.052581 | 0.148532 |
| HCO | -22.261888 | 0.000225 | 0.436423 | 0.000234 | 0.444700 | -5.193910 | 0.146899 |
| HF | -24.905824 | 0.000099 | 0.216132 | 0.000126 | 0.226100 | -6.255026 | 0.078940 |
| HOCl | -31.604341 | 0.000308 | 0.250581 | 0.000337 | 0.264700 | -8.859634 | 0.211492 |
| Li2 | -0.431398 | 0.000031 | 0.038703 | 0.000036 | 0.038900 | -0.123788 | 0.022885 |
| LiF | -24.603937 | 0.000137 | 0.217881 | 0.000157 | 0.222000 | -2.584419 | 0.098261 |
| LiH | -0.788135 | 0.000087 | 0.091803 | 0.000090 | 0.092430 | -0.393157 | 0.056186 |
2020-06-13 00:46:12 +02:00
| NaCl | -15.310258 | 0.002606 | 0.169527 | 0.002612 | 0.157400 | 7.609589 | 1.638873 |
2020-06-12 00:57:41 +02:00
| N2 | -19.946437 | 0.000151 | 0.357604 | 0.000168 | 0.364600 | -4.390231 | 0.105473 |
| N2H4 | -22.262196 | 0.000381 | 0.673428 | 0.000397 | 0.699600 | -16.423183 | 0.248963 |
| Na2 | -0.390904 | 0.000057 | 0.026697 | 0.000091 | 0.026800 | -0.064714 | 0.056867 |
| NH | -10.423223 | 0.000077 | 0.128822 | 0.000088 | 0.133500 | -2.935192 | 0.054979 |
| NH2 | -11.078569 | 0.000103 | 0.284184 | 0.000117 | 0.290400 | -3.900303 | 0.073179 |
| NH3 | -11.759048 | 0.000121 | 0.464680 | 0.000141 | 0.475500 | -6.789571 | 0.088331 |
| NO | -25.925592 | 0.000208 | 0.235310 | 0.000218 | 0.244500 | -5.766639 | 0.136562 |
| O2 | -31.973912 | 0.000191 | 0.182182 | 0.000216 | 0.192400 | -6.411694 | 0.135831 |
| OH | -16.561089 | 0.000058 | 0.165240 | 0.000080 | 0.170200 | -3.112470 | 0.050254 |
| P2 | -13.117472 | 0.000189 | 0.174720 | 0.000206 | 0.186000 | -7.078404 | 0.129253 |
| PH2 | -7.711387 | 0.000127 | 0.240043 | 0.000139 | 0.244000 | -2.483052 | 0.087424 |
| PH3 | -8.348832 | 0.000143 | 0.377504 | 0.000161 | 0.389000 | -7.213913 | 0.101076 |
| S2 | -20.397667 | 0.000319 | 0.152454 | 0.000328 | 0.164000 | -7.244941 | 0.205832 |
| Si2 | -7.643378 | 0.000110 | 0.113792 | 0.000126 | 0.121000 | -4.522825 | 0.079298 |
| Si2H6 | -11.370504 | 0.000324 | 0.841015 | 0.000352 | 0.849000 | -5.010801 | 0.221094 |
| SiH2_1A1 | -5.006307 | 0.000137 | 0.241547 | 0.000147 | 0.243000 | -0.912005 | 0.091954 |
| SiH2_3B1 | -4.974273 | 0.000090 | 0.209513 | 0.000104 | 0.210000 | -0.305909 | 0.065277 |
| SiH3 | -5.623608 | 0.000133 | 0.358863 | 0.000150 | 0.363000 | -2.595888 | 0.093884 |
| SiH4 | -6.276709 | 0.000144 | 0.511981 | 0.000169 | 0.515000 | -1.894611 | 0.105885 |
| SiO | -19.958150 | 0.000200 | 0.297492 | 0.000209 | 0.306700 | -5.778347 | 0.131036 |
| SO2 | -42.288884 | 0.000689 | 0.374548 | 0.000698 | 0.414400 | -25.007461 | 0.437763 |
| SO | -26.203776 | 0.000374 | 0.185305 | 0.000380 | 0.200700 | -9.660639 | 0.238324 |
|---------+------------+----------+----------+----------+-----------+------------+----------|
2020-06-13 00:46:12 +02:00
| | | | | | | 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
2020-06-12 00:57:41 +02:00
*** TODO FCI
**** CIPSI
***** Table
#+NAME: dz-cipsi-inf
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+--------------------|
| Be | -1.000525 | | | |
| C | -5.409601 | | | |
| Cl | -14.874670 | | | |
| F | -24.092712 | | | |
| H | -0.499045 | | | |
| Li | -0.195611 | | | |
| N | -9.760494 | | | |
| Na | -0.174227 | | | |
| O | -15.830021 | | | |
| P | -6.442091 | | | |
| S | -10.064312 | | | |
| Si | -3.747834 | | | |
|---------+------------+----------+----------+--------------------|
| BeH | -1.553678 | 0.054107 | 0.079400 | -15.871334 |
| C2H2 | -12.406308 | 0.589016 | 0.642400 | -33.499063 |
| C2H4 | -13.654291 | 0.838909 | 0.899000 | -37.707779 |
| C2H6 | -14.883776 | 1.070303 | 1.136900 | -41.790396 |
| CH2_1A1 | -6.674392 | 0.266701 | 0.288900 | -13.929894 |
| CH2_3B1 | -6.693524 | 0.285832 | 0.304100 | -11.463058 |
| CH3 | -7.368561 | 0.461825 | 0.490800 | -18.182134 |
| CH3Cl | -22.365873 | 0.584466 | 0.631000 | -29.200268 |
| CH4 | -8.040301 | 0.634519 | 0.670300 | -22.452979 |
| CH | -6.030933 | 0.122287 | 0.133900 | -7.287361 |
| Cl2 | -29.813061 | 0.063720 | 0.094000 | -19.001066 |
| ClF | -39.034108 | 0.066725 | 0.100100 | -20.942989 |
| ClO | -30.770645 | 0.065953 | 0.104700 | -24.314036 |
| CN | -15.420599 | 0.250505 | 0.288800 | -24.030615 |
| CO | -21.620625 | 0.381003 | 0.413700 | -20.517751 |
| CO2 | -37.628565 | 0.558923 | 0.621400 | -39.205250 |
| CS | -15.715849 | 0.241936 | 0.274000 | -20.120211 |
| F2 | -48.220427 | 0.035004 | 0.062200 | -17.066000 |
| H2CO | -22.787839 | 0.550127 | 0.596700 | -29.224860 |
| H2O | -17.164684 | 0.336572 | 0.371900 | -22.168529 |
| H2O2 | -33.028553 | 0.370420 | 0.429400 | -37.010345 |
| H2S | -11.328300 | 0.265898 | 0.292000 | -16.379580 |
| H3COH | -23.991137 | 0.755334 | 0.818700 | -39.762604 |
| H3CSH | -18.167888 | 0.697794 | 0.757000 | -37.152112 |
| HCl | -15.530706 | 0.156990 | 0.171000 | -8.791277 |
| HCN | -16.117008 | 0.447868 | 0.496900 | -30.767913 |
| HCO | -22.143105 | 0.404438 | 0.444700 | -25.264958 |
| HF | -24.794333 | 0.202576 | 0.226100 | -14.761344 |
| HOCl | -31.423955 | 0.220218 | 0.264700 | -27.912624 |
| Li2 | -0.429030 | 0.037807 | 0.038900 | -0.685881 |
| LiF | -24.483186 | 0.194863 | 0.222000 | -17.028990 |
| LiH | -0.779466 | 0.084809 | 0.092430 | -4.782273 |
| N2 | -19.835410 | 0.314422 | 0.364600 | -31.487034 |
| N2H4 | -22.128697 | 0.611528 | 0.699600 | -55.265985 |
| Na2 | -0.381541 | 0.033087 | 0.026800 | 3.945450 |
| NaCl | -15.184843 | 0.135946 | 0.157400 | -13.462618 |
| NH | -10.374955 | 0.115416 | 0.133500 | -11.347816 |
| NH2 | -11.017005 | 0.258421 | 0.290400 | -20.067280 |
| NH3 | -11.686446 | 0.428816 | 0.475500 | -29.294652 |
| NO | -25.793891 | 0.203376 | 0.244500 | -25.805458 |
| O2 | -31.816781 | 0.156739 | 0.192400 | -22.377521 |
| OH | -16.481147 | 0.152081 | 0.170200 | -11.369835 |
| P2 | -13.023492 | 0.139309 | 0.186000 | -29.298875 |
| PH2 | -7.657879 | 0.217697 | 0.244000 | -16.505552 |
| PH3 | -8.286026 | 0.346799 | 0.389000 | -26.481581 |
| S2 | -20.256329 | 0.127706 | 0.164000 | -22.775099 |
| Si2 | -7.591404 | 0.095736 | 0.121000 | -15.853532 |
| Si2H6 | -11.270753 | 0.780813 | 0.849000 | -42.788313 |
| SiH2_1A1 | -4.968424 | 0.222500 | 0.243000 | -12.864193 |
| SiH2_3B1 | -4.938794 | 0.192869 | 0.210000 | -10.749905 |
| SiH3 | -5.578071 | 0.333101 | 0.363000 | -18.762185 |
| SiH4 | -6.222955 | 0.478939 | 0.515000 | -22.628450 |
| SiO | -19.838076 | 0.260221 | 0.306700 | -29.166345 |
| SO2 | -42.028164 | 0.303811 | 0.414400 | -69.395986 |
| SO | -26.048230 | 0.153898 | 0.200700 | -29.368798 |
|---------+------------+----------+----------+--------------------|
| | | | MAD | 23.62 |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
***** MAD = 23.62
**** TODO QMC with Jastrow
***** Table
#+NAME: dz-dmc-inf
| | Total E | | Delta E | | Reference | Error | |
| | Hartree | | Hartree | | Hartree | kcal/mol | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
|---------+------------+----------+----------+----------+-----------+------------+----------|
| | | | | | | 5.38 | 0.19 |
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8= '(org-sbe "maderrformula" (data @5$8..@>>$8) )
***** MAD = 8.05 +/- 0.42
2020-06-08 01:23:18 +02:00
***** Figure
2020-06-12 00:57:41 +02:00
#+BEGIN_SRC gnuplot :var data=data-g2-qmc-fci-jast :output file :file data-g2-qmc-dz-fci-jast.png
2020-06-08 01:23:18 +02:00
reset
set xtics rotate
plot data u 7:xtic(1) w l notitle, data u :7:8 w err notitle, 1 notitle, -1 notitle, \
data2 u 7:xtic(1) w l notitle, data2 u :7:8 w err notitle, 1 notitle, -1 notitle
#+END_SRC
#+RESULTS:
[[file:data-g2-qmc-dz-1.0-jast.png ]]
** pVTZ, BFD
*** DONE CCSD(T)
**** 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 |
| 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 |
| CH | -6.056141 | 0.129627 | 0.133900 | -2.681602 |
| 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 |
| 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 |
| 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 |
| HCl | -15.609599 | 0.165158 | 0.171000 | -3.665860 |
| HCN | -16.195829 | 0.478724 | 0.496900 | -11.405350 |
| HCO | -22.235478 | 0.426760 | 0.444700 | -11.257525 |
| 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 |
| Na2 | -0.390139 | 0.026540 | 0.026800 | -0.163335 |
| NaCl | -15.275523 | 0.148325 | 0.157400 | -5.694556 |
| 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 |
| 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 |
| 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 |
| SO2 | -42.259095 | 0.379640 | 0.414400 | -21.811970 |
| SO | -26.182182 | 0.184931 | 0.200700 | -9.895046 |
|---------+------------+----------+----------+------------|
| | | | MAD | 9.11 |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
**** MAD = 9.11
*** DONE DFT
**** 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 |
| 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 |
| CH | -6.051717 | 0.135139 | 0.133900 | 0.777688 |
| 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 |
| 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 |
| 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 |
| HCl | -15.608881 | 0.167227 | 0.171000 | -2.367787 |
| HCN | -16.211030 | 0.507212 | 0.496900 | 6.470739 |
| HCO | -22.272333 | 0.455960 | 0.444700 | 7.065490 |
| 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 |
| Na2 | -0.393856 | 0.018882 | 0.026800 | -4.968665 |
| NaCl | -15.278649 | 0.146967 | 0.157400 | -6.546793 |
| 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 |
| 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 |
| 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 |
| SO2 | -42.334579 | 0.421631 | 0.414400 | 4.537734 |
| SO | -26.225336 | 0.212184 | 0.200700 | 7.206144 |
|---------+------------+----------+----------+------------|
| | | | | 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 |
| 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 |
| CH | -6.042774 | 0.135595 | 0.133900 | 1.063769 |
| 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 |
| 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 |
| 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 |
| HCl | -15.578024 | 0.163615 | 0.171000 | -4.634269 |
| HCN | -16.172336 | 0.491583 | 0.496900 | -3.336267 |
| HCO | -22.239825 | 0.437036 | 0.444700 | -4.809541 |
| 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 |
| Na2 | -0.387892 | 0.021306 | 0.026800 | -3.447793 |
| NaCl | -15.248963 | 0.146404 | 0.157400 | -6.900326 |
| 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 |
| 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 |
| 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 |
| SO2 | -42.274016 | 0.394998 | 0.414400 | -12.174640 |
| SO | -26.183279 | 0.199872 | 0.200700 | -0.519508 |
|---------+------------+----------+----------+------------|
| | | | | 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 |
| 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 |
| CH | -6.053762 | 0.132501 | 0.133900 | -0.878119 |
| 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 |
| 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 |
| 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 |
| HCl | -15.614960 | 0.165061 | 0.171000 | -3.726559 |
| HCN | -16.200224 | 0.487156 | 0.496900 | -6.114165 |
| HCO | -22.258027 | 0.436419 | 0.444700 | -5.196545 |
| 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 |
| Na2 | -0.394033 | 0.018873 | 0.026800 | -4.974234 |
| NaCl | -15.283835 | 0.145782 | 0.157400 | -7.290276 |
| 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 |
| 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 |
| 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 |
| SO2 | -42.303546 | 0.384565 | 0.414400 | -18.721908 |
| SO | -26.211842 | 0.193207 | 0.200700 | -4.701706 |
|---------+------------+----------+----------+------------|
| | | | | 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 |
| 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 |
| CH | -6.068218 | 0.135393 | 0.133900 | 0.936957 |
| 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 |
| 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 |
| 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 |
| HCl | -15.625330 | 0.164831 | 0.171000 | -3.871087 |
| HCN | -16.217584 | 0.483693 | 0.496900 | -8.287407 |
| HCO | -22.285837 | 0.429934 | 0.444700 | -9.266125 |
| 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 |
| Na2 | -0.396296 | 0.022136 | 0.026800 | -2.926456 |
| NaCl | -15.295499 | 0.148166 | 0.157400 | -5.794155 |
| 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 |
| 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 |
| 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 |
| SO2 | -42.346045 | 0.377809 | 0.414400 | -22.961482 |
| SO | -26.235507 | 0.190348 | 0.200700 | -6.495673 |
|---------+------------+----------+----------+------------|
| | | | | 7.27 |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
***** MAD = 7.27
2020-06-12 00:57:41 +02:00
*** DONE $\mu=0$
2020-06-08 01:23:18 +02:00
**** CIPSI
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: tz-cipsi-0.00
2020-06-08 01:23:18 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.995992 | | | |
| C | -5.415558 | | | |
| Cl | -14.940443 | | | |
| F | -24.189715 | | | |
| H | -0.500912 | | | |
| Li | -0.196167 | | | |
| N | -9.782786 | | | |
| Na | -0.181859 | | | |
| O | -15.894323 | | | |
| P | -6.462420 | | | |
| S | -10.109303 | | | |
| Si | -3.762540 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.578351 | 0.081447 | 0.079400 | 1.284579 |
| C2H2 | -12.486658 | 0.653717 | 0.642400 | 7.101799 |
| C2H4 | -13.734919 | 0.900154 | 0.899000 | 0.724062 |
| C2H6 | -14.964457 | 1.127868 | 1.136900 | -5.667860 |
| CH2_1A1 | -6.697257 | 0.279875 | 0.288900 | -5.663400 |
| CH2_3B1 | -6.720982 | 0.303599 | 0.304100 | -0.314363 |
| CH3 | -7.404619 | 0.486325 | 0.490800 | -2.808176 |
| CH3Cl | -22.488560 | 0.629822 | 0.631000 | -0.738983 |
| CH4 | -8.079908 | 0.660702 | 0.670300 | -6.023073 |
| CH | -6.048645 | 0.132174 | 0.133900 | -1.082932 |
| Cl2 | -29.988360 | 0.107474 | 0.094000 | 8.455052 |
| ClF | -39.243422 | 0.113264 | 0.100100 | 8.260677 |
| ClO | -30.958747 | 0.123980 | 0.104700 | 12.098658 |
| CN | -15.505024 | 0.306679 | 0.288800 | 11.219545 |
| CO | -21.732585 | 0.422703 | 0.413700 | 5.649403 |
| CO2 | -37.857754 | 0.653548 | 0.621400 | 20.173326 |
| CS | -15.808316 | 0.283454 | 0.274000 | 5.932583 |
| F2 | -48.456767 | 0.077338 | 0.062200 | 9.498968 |
| H2CO | -22.916997 | 0.605291 | 0.596700 | 5.390807 |
| H2O | -17.252411 | 0.356263 | 0.371900 | -9.812252 |
| H2O2 | -33.215957 | 0.425486 | 0.429400 | -2.455895 |
| H2S | -11.396005 | 0.284877 | 0.292000 | -4.469499 |
| H3COH | -24.124753 | 0.811223 | 0.818700 | -4.691679 |
| H3CSH | -18.278207 | 0.749697 | 0.757000 | -4.582609 |
| HCl | -15.608318 | 0.166963 | 0.171000 | -2.532958 |
| HCN | -16.210857 | 0.511600 | 0.496900 | 9.224172 |
| HCO | -22.269427 | 0.458633 | 0.444700 | 8.743064 |
| HF | -24.903995 | 0.213369 | 0.226100 | -7.988970 |
| HOCl | -31.605570 | 0.269892 | 0.264700 | 3.258070 |
| Li2 | -0.428677 | 0.036343 | 0.038900 | -1.604381 |
| LiF | -24.606297 | 0.220415 | 0.222000 | -0.994505 |
| LiH | -0.783411 | 0.086332 | 0.092430 | -3.826415 |
| N2 | -19.943963 | 0.378390 | 0.364600 | 8.653352 |
| N2H4 | -22.260976 | 0.691755 | 0.699600 | -4.922720 |
| Na2 | -0.393635 | 0.029917 | 0.026800 | 1.956080 |
| NaCl | -15.277559 | 0.155257 | 0.157400 | -1.344670 |
| NH | -10.418508 | 0.134810 | 0.133500 | 0.821781 |
| NH2 | -11.073200 | 0.288590 | 0.290400 | -1.136001 |
| NH3 | -11.750439 | 0.464916 | 0.475500 | -6.641476 |
| NO | -25.940809 | 0.263699 | 0.244500 | 12.047451 |
| O2 | -32.004245 | 0.215599 | 0.192400 | 14.557367 |
| OH | -16.560764 | 0.165529 | 0.170200 | -2.931389 |
| P2 | -13.116300 | 0.191460 | 0.186000 | 3.426198 |
| PH2 | -7.703892 | 0.239648 | 0.244000 | -2.730835 |
| PH3 | -8.339400 | 0.374244 | 0.389000 | -9.259387 |
| S2 | -20.400926 | 0.182319 | 0.164000 | 11.495056 |
| Si2 | -7.651773 | 0.126693 | 0.121000 | 3.572196 |
| Si2H6 | -11.345989 | 0.815437 | 0.849000 | -21.061197 |
| SiH2_1A1 | -4.997705 | 0.233341 | 0.243000 | -6.061354 |
| SiH2_3B1 | -4.968252 | 0.203888 | 0.210000 | -3.835575 |
| SiH3 | -5.612396 | 0.347120 | 0.363000 | -9.965140 |
| SiH4 | -6.259889 | 0.493701 | 0.515000 | -13.365151 |
| SiO | -19.964628 | 0.307765 | 0.306700 | 0.668260 |
| SO2 | -42.334377 | 0.436426 | 0.414400 | 13.821823 |
| SO | -26.221277 | 0.217650 | 0.200700 | 10.636558 |
|---------+------------+----------+----------+------------|
| | | | MAD | 6.31 |
#+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
2020-06-08 01:23:18 +02:00
| | Total E | | Delta E | | Reference | Error | |
| | Hartree | | Hartree | | Hartree | kcal/mol | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
2020-06-12 00:57:41 +02:00
| Be | -0.997691 | 0.000015 | 0.000000 | 0.000021 | | | |
| C | -5.417028 | 0.000023 | 0.000000 | 0.000033 | | | |
| Cl | -14.941519 | 0.000042 | 0.000000 | 0.000060 | | | |
| F | -24.189637 | 0.000067 | 0.000000 | 0.000095 | | | |
| H | -0.500002 | 0.000008 | 0.000000 | 0.000011 | | | |
| Li | -0.196419 | 0.000002 | 0.000000 | 0.000003 | | | |
| N | -9.789446 | 0.000116 | 0.000000 | 0.000164 | | | |
| Na | -0.182142 | 0.000003 | 0.000000 | 0.000004 | | | |
| O | -15.893331 | 0.000156 | 0.000000 | 0.000220 | | | |
| P | -6.462465 | 0.000029 | 0.000000 | 0.000042 | | | |
| S | -10.108990 | 0.000033 | 0.000000 | 0.000047 | | | |
| Si | -3.758559 | 0.000026 | 0.000000 | 0.000037 | | | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| BeH | -1.587371 | 0.000685 | 0.089678 | 0.000685 | 0.079400 | 6.449530 | 0.430013 |
| C2H2 | -12.491119 | 0.000143 | 0.657059 | 0.000151 | 0.642400 | 9.198847 | 0.094977 |
| C2H4 | -13.744313 | 0.000153 | 0.910249 | 0.000163 | 0.899000 | 7.058664 | 0.102040 |
| C2H6 | -14.985780 | 0.000267 | 1.151713 | 0.000275 | 1.136900 | 9.295102 | 0.172290 |
| CH2_1A1 | -6.705087 | 0.000064 | 0.288055 | 0.000070 | 0.288900 | -0.530061 | 0.044019 |
| CH2_3B1 | -6.726587 | 0.000039 | 0.309555 | 0.000048 | 0.304100 | 3.423191 | 0.030193 |
| CH3 | -7.414304 | 0.000072 | 0.497270 | 0.000079 | 0.490800 | 4.060166 | 0.049375 |
| CH3Cl | -22.492938 | 0.000675 | 0.634386 | 0.000677 | 0.631000 | 2.124594 | 0.425075 |
| CH4 | -8.094450 | 0.000070 | 0.677415 | 0.000080 | 0.670300 | 4.464655 | 0.050041 |
| CH | -6.049921 | 0.000042 | 0.132891 | 0.000048 | 0.133900 | -0.633032 | 0.030199 |
| Cl2 | -29.976179 | 0.000188 | 0.093141 | 0.000206 | 0.094000 | -0.538747 | 0.129335 |
| ClF | -39.225737 | 0.000248 | 0.094581 | 0.000260 | 0.100100 | -3.463180 | 0.163182 |
| ClO | -30.932152 | 0.000271 | 0.097302 | 0.000315 | 0.104700 | -4.642333 | 0.197734 |
| CN | -15.488826 | 0.000099 | 0.282352 | 0.000154 | 0.288800 | -4.046143 | 0.096917 |
| CO | -21.724654 | 0.000105 | 0.414295 | 0.000189 | 0.413700 | 0.373618 | 0.118741 |
| CO2 | -37.830280 | 0.000259 | 0.626591 | 0.000406 | 0.621400 | 3.257186 | 0.254561 |
| CS | -15.795598 | 0.000131 | 0.269580 | 0.000138 | 0.274000 | -2.773893 | 0.086306 |
| F2 | -48.426862 | 0.001154 | 0.047588 | 0.001161 | 0.062200 | -9.169431 | 0.728730 |
| H2CO | -22.910378 | 0.000231 | 0.600016 | 0.000280 | 0.596700 | 2.080514 | 0.175622 |
| H2O | -17.256879 | 0.000058 | 0.363544 | 0.000167 | 0.371900 | -5.243288 | 0.104655 |
| H2O2 | -33.198133 | 0.000311 | 0.411468 | 0.000440 | 0.429400 | -11.252768 | 0.276385 |
| H2S | -11.398220 | 0.000062 | 0.289227 | 0.000072 | 0.292000 | -1.740360 | 0.045276 |
| H3COH | -24.131832 | 0.000446 | 0.821466 | 0.000474 | 0.818700 | 1.735401 | 0.297488 |
| H3CSH | -18.285696 | 0.000340 | 0.759671 | 0.000344 | 0.757000 | 1.676056 | 0.215762 |
| HCl | -15.611015 | 0.000052 | 0.169494 | 0.000067 | 0.171000 | -0.944764 | 0.042175 |
| HCN | -16.206981 | 0.000106 | 0.500506 | 0.000159 | 0.496900 | 2.262684 | 0.099662 |
| HCO | -22.254871 | 0.000219 | 0.444511 | 0.000270 | 0.444700 | -0.118796 | 0.169367 |
| HF | -24.908333 | 0.000114 | 0.218694 | 0.000133 | 0.226100 | -4.647615 | 0.083317 |
| HOCl | -31.591584 | 0.000264 | 0.256733 | 0.000310 | 0.264700 | -4.999669 | 0.194331 |
| Li2 | -0.427761 | 0.000012 | 0.034924 | 0.000013 | 0.038900 | -2.494725 | 0.007906 |
| LiF | -24.609167 | 0.000104 | 0.223111 | 0.000124 | 0.222000 | 0.697301 | 0.077810 |
| LiH | -0.788072 | 0.000014 | 0.091652 | 0.000016 | 0.092430 | -0.488367 | 0.010340 |
| N2 | -19.933846 | 0.000123 | 0.354955 | 0.000262 | 0.364600 | -6.052491 | 0.164617 |
| N2H4 | -22.262509 | 0.000229 | 0.683610 | 0.000327 | 0.699600 | -10.033741 | 0.205384 |
| Na2 | -0.391236 | 0.000015 | 0.026952 | 0.000016 | 0.026800 | 0.095162 | 0.009813 |
| NaCl | -15.281468 | 0.000073 | 0.157807 | 0.000084 | 0.157400 | 0.255489 | 0.052819 |
| NH | -10.418696 | 0.000055 | 0.129248 | 0.000129 | 0.133500 | -2.667891 | 0.080786 |
| NH2 | -11.075456 | 0.000060 | 0.286006 | 0.000131 | 0.290400 | -2.756996 | 0.082387 |
| NH3 | -11.758903 | 0.000071 | 0.469451 | 0.000138 | 0.475500 | -3.795498 | 0.086373 |
| NO | -25.914957 | 0.000143 | 0.232181 | 0.000241 | 0.244500 | -7.730181 | 0.151360 |
| O2 | -31.970240 | 0.000181 | 0.183579 | 0.000360 | 0.192400 | -5.535555 | 0.226038 |
| OH | -16.559080 | 0.000074 | 0.165748 | 0.000172 | 0.170200 | -2.793854 | 0.108167 |
| P2 | -13.100373 | 0.000070 | 0.175443 | 0.000091 | 0.186000 | -6.624373 | 0.057243 |
| PH2 | -7.704866 | 0.000059 | 0.242398 | 0.000068 | 0.244000 | -1.005493 | 0.042425 |
| PH3 | -8.344545 | 0.000060 | 0.382074 | 0.000071 | 0.389000 | -4.345991 | 0.044616 |
| S2 | -20.379447 | 0.000128 | 0.161467 | 0.000144 | 0.164000 | -1.589492 | 0.090531 |
| Si2 | -7.632480 | 0.000083 | 0.115361 | 0.000098 | 0.121000 | -3.538251 | 0.061258 |
| Si2H6 | -11.371770 | 0.000425 | 0.854641 | 0.000431 | 0.849000 | 3.539634 | 0.270357 |
| SiH2_1A1 | -5.002718 | 0.000059 | 0.244155 | 0.000066 | 0.243000 | 0.724775 | 0.041604 |
| SiH2_3B1 | -4.971805 | 0.000060 | 0.213242 | 0.000067 | 0.210000 | 2.034166 | 0.042232 |
| SiH3 | -5.623075 | 0.000093 | 0.364510 | 0.000100 | 0.363000 | 0.947580 | 0.062550 |
| SiH4 | -6.277757 | 0.000145 | 0.519191 | 0.000151 | 0.515000 | 2.629616 | 0.094560 |
| SiO | -19.955719 | 0.000131 | 0.303829 | 0.000205 | 0.306700 | -1.801746 | 0.128826 |
| SO2 | -42.301927 | 0.000561 | 0.406276 | 0.000642 | 0.414400 | -5.097743 | 0.402960 |
| SO | -26.199816 | 0.000166 | 0.197496 | 0.000230 | 0.200700 | -2.010676 | 0.144225 |
2020-06-08 01:23:18 +02:00
|---------+------------+----------+----------+----------+-----------+------------+----------|
2020-06-12 00:57:41 +02:00
| | | | | | | 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
2020-06-08 01:23:18 +02:00
*** DONE $\mu=1/4$
**** CIPSI
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: tz-cipsi-0.25
2020-06-08 01:23:18 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.994638 | | | |
| C | -5.418798 | | | |
| Cl | -14.939612 | | | |
| F | -24.191803 | | | |
| H | -0.498892 | | | |
| Li | -0.198879 | | | |
| N | -9.787920 | | | |
| Na | -0.184562 | | | |
| O | -15.896821 | | | |
| P | -6.462610 | | | |
| S | -10.108434 | | | |
| Si | -3.760535 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.580067 | 0.086537 | 0.079400 | 4.478799 |
| C2H2 | -12.488247 | 0.652867 | 0.642400 | 6.568077 |
| C2H4 | -13.737941 | 0.904777 | 0.899000 | 3.625083 |
| C2H6 | -14.971590 | 1.140641 | 1.136900 | 2.347662 |
| CH2_1A1 | -6.698159 | 0.281577 | 0.288900 | -4.595339 |
| CH2_3B1 | -6.723904 | 0.307321 | 0.304100 | 2.021468 |
| CH3 | -7.407165 | 0.491690 | 0.490800 | 0.558782 |
| CH3Cl | -22.488919 | 0.633833 | 0.631000 | 1.777928 |
| CH4 | -8.082097 | 0.667731 | 0.670300 | -1.612386 |
| CH | -6.049247 | 0.131557 | 0.133900 | -1.470090 |
| Cl2 | -29.982036 | 0.102812 | 0.094000 | 5.529465 |
| ClF | -39.243721 | 0.112307 | 0.100100 | 7.659794 |
| ClO | -30.955604 | 0.119172 | 0.104700 | 9.081158 |
| CN | -15.500503 | 0.293785 | 0.288800 | 3.128016 |
| CO | -21.736860 | 0.421241 | 0.413700 | 4.731779 |
| CO2 | -37.860561 | 0.648121 | 0.621400 | 16.767976 |
| CS | -15.801669 | 0.274437 | 0.274000 | 0.274226 |
| F2 | -48.459597 | 0.075991 | 0.062200 | 8.654136 |
| H2CO | -22.920253 | 0.606850 | 0.596700 | 6.369094 |
| H2O | -17.255917 | 0.361313 | 0.371900 | -6.643652 |
| H2O2 | -33.221051 | 0.429625 | 0.429400 | 0.141428 |
| H2S | -11.392667 | 0.286450 | 0.292000 | -3.482939 |
| H3COH | -24.132017 | 0.820830 | 0.818700 | 1.336494 |
| H3CSH | -18.278197 | 0.755397 | 0.757000 | -1.005804 |
| HCl | -15.606246 | 0.167743 | 0.171000 | -2.044105 |
| HCN | -16.212193 | 0.506583 | 0.496900 | 6.076107 |
| HCO | -22.272113 | 0.457603 | 0.444700 | 8.096455 |
| HF | -24.907592 | 0.216897 | 0.226100 | -5.775072 |
| HOCl | -31.605676 | 0.270351 | 0.264700 | 3.546025 |
| Li2 | -0.427789 | 0.030031 | 0.038900 | -5.565398 |
| LiF | -24.612130 | 0.221448 | 0.222000 | -0.346485 |
| LiH | -0.785226 | 0.087455 | 0.092430 | -3.122037 |
| N2 | -19.946137 | 0.370297 | 0.364600 | 3.574839 |
| N2H4 | -22.267523 | 0.696115 | 0.699600 | -2.186674 |
| Na2 | -0.390144 | 0.021020 | 0.026800 | -3.627266 |
| NaCl | -15.278156 | 0.153981 | 0.157400 | -2.145167 |
| NH | -10.420498 | 0.133686 | 0.133500 | 0.116507 |
| NH2 | -11.075118 | 0.289414 | 0.290400 | -0.618891 |
| NH3 | -11.753609 | 0.469013 | 0.475500 | -4.070381 |
| NO | -25.943535 | 0.258795 | 0.244500 | 8.969957 |
| O2 | -32.006548 | 0.212906 | 0.192400 | 12.867864 |
| OH | -16.563056 | 0.167343 | 0.170200 | -1.792747 |
| P2 | -13.101771 | 0.176550 | 0.186000 | -5.929775 |
| PH2 | -7.700424 | 0.240030 | 0.244000 | -2.491448 |
| PH3 | -8.335707 | 0.376421 | 0.389000 | -7.893557 |
| S2 | -20.389744 | 0.172876 | 0.164000 | 5.569710 |
| Si2 | -7.635373 | 0.114303 | 0.121000 | -4.202640 |
| Si2H6 | -11.347478 | 0.833056 | 0.849000 | -10.005301 |
| SiH2_1A1 | -4.994242 | 0.235923 | 0.243000 | -4.441145 |
| SiH2_3B1 | -4.967755 | 0.209435 | 0.210000 | -0.354267 |
| SiH3 | -5.612778 | 0.355567 | 0.363000 | -4.664510 |
| SiH4 | -6.260591 | 0.504488 | 0.515000 | -6.596281 |
| SiO | -19.964953 | 0.307597 | 0.306700 | 0.562795 |
| SO2 | -42.335431 | 0.433355 | 0.414400 | 11.894683 |
| SO | -26.219941 | 0.214686 | 0.200700 | 8.776544 |
|---------+------------+----------+----------+------------|
| | | | MAD | 4.58 |
#+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
2020-06-08 01:23:18 +02:00
| | Total E | | Delta E | | Reference | Error | |
| | Hartree | | Hartree | | Hartree | kcal/mol | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| Be | -1.001590 | 0.000043 | 0.000000 | 0.000061 | | | |
| C | -5.417927 | 0.000054 | 0.000000 | 0.000077 | | | |
| Cl | -14.944713 | 0.000094 | 0.000000 | 0.000132 | | | |
| F | -24.189771 | 0.000124 | 0.000000 | 0.000175 | | | |
| H | -0.500003 | 0.000003 | 0.000000 | 0.000005 | | | |
| Li | -0.196326 | 0.000001 | 0.000000 | 0.000002 | | | |
| N | -9.789147 | 0.000096 | 0.000000 | 0.000136 | | | |
| Na | -0.182144 | 0.000002 | 0.000000 | 0.000002 | | | |
| O | -15.892839 | 0.000100 | 0.000000 | 0.000141 | | | |
| P | -6.464868 | 0.000110 | 0.000000 | 0.000155 | | | |
| S | -10.111848 | 0.000104 | 0.000000 | 0.000147 | | | |
| Si | -3.760170 | 0.000093 | 0.000000 | 0.000131 | | | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| BeH | -1.587681 | 0.000968 | 0.086088 | 0.000969 | 0.079400 | 4.196953 | 0.608289 |
| C2H2 | -12.494217 | 0.000740 | 0.658358 | 0.000748 | 0.642400 | 10.013558 | 0.469329 |
| C2H4 | -13.746026 | 0.000731 | 0.910159 | 0.000739 | 0.899000 | 7.002674 | 0.463846 |
| C2H6 | -14.985624 | 0.001553 | 1.149751 | 0.001557 | 1.136900 | 8.064219 | 0.977011 |
| CH2_1A1 | -6.707438 | 0.000168 | 0.289504 | 0.000177 | 0.288900 | 0.379233 | 0.110949 |
| CH2_3B1 | -6.727000 | 0.000195 | 0.309066 | 0.000202 | 0.304100 | 3.116501 | 0.127051 |
| CH3 | -7.414502 | 0.000267 | 0.496566 | 0.000273 | 0.490800 | 3.618093 | 0.171155 |
| CH3Cl | -22.497204 | 0.000814 | 0.634555 | 0.000821 | 0.631000 | 2.230530 | 0.515259 |
| CH4 | -8.094889 | 0.000260 | 0.676949 | 0.000266 | 0.670300 | 4.172378 | 0.166671 |
| CH | -6.051869 | 0.000149 | 0.133939 | 0.000158 | 0.133900 | 0.024473 | 0.099450 |
| Cl2 | -29.983444 | 0.000262 | 0.094019 | 0.000322 | 0.094000 | 0.011860 | 0.202027 |
| ClF | -39.230571 | 0.001266 | 0.096087 | 0.001275 | 0.100100 | -2.518353 | 0.800330 |
| ClO | -30.938412 | 0.001326 | 0.100861 | 0.001333 | 0.104700 | -2.409223 | 0.836426 |
| CN | -15.493316 | 0.000323 | 0.286242 | 0.000342 | 0.288800 | -1.605145 | 0.214493 |
| CO | -21.727277 | 0.000591 | 0.416512 | 0.000602 | 0.413700 | 1.764715 | 0.377752 |
| CO2 | -37.834494 | 0.001061 | 0.630891 | 0.001081 | 0.621400 | 5.955412 | 0.678100 |
| CS | -15.801754 | 0.000473 | 0.271980 | 0.000487 | 0.274000 | -1.267778 | 0.305696 |
| F2 | -48.427172 | 0.001422 | 0.047629 | 0.001443 | 0.062200 | -9.143526 | 0.905584 |
| H2CO | -22.912668 | 0.000971 | 0.601896 | 0.000978 | 0.596700 | 3.260448 | 0.613736 |
| H2O | -17.256742 | 0.000138 | 0.363897 | 0.000170 | 0.371900 | -5.021915 | 0.106972 |
| H2O2 | -33.198202 | 0.001182 | 0.412518 | 0.001199 | 0.429400 | -10.593674 | 0.752184 |
| H2S | -11.401024 | 0.000473 | 0.289170 | 0.000485 | 0.292000 | -1.775791 | 0.304069 |
| H3COH | -24.134729 | 0.001455 | 0.823950 | 0.001459 | 0.818700 | 3.294480 | 0.915545 |
| H3CSH | -18.292972 | 0.003027 | 0.763185 | 0.003029 | 0.757000 | 3.881053 | 1.900931 |
| HCl | -15.614199 | 0.000231 | 0.169483 | 0.000249 | 0.171000 | -0.951770 | 0.156484 |
| HCN | -16.209478 | 0.000514 | 0.502401 | 0.000525 | 0.496900 | 3.451700 | 0.329653 |
| HCO | -22.258099 | 0.001179 | 0.447330 | 0.001185 | 0.444700 | 1.650410 | 0.743419 |
| HF | -24.908326 | 0.000208 | 0.218551 | 0.000242 | 0.226100 | -4.737052 | 0.151753 |
| HOCl | -31.595232 | 0.000915 | 0.257677 | 0.000925 | 0.264700 | -4.406973 | 0.580448 |
| Li2 | -0.430590 | 0.000038 | 0.037938 | 0.000038 | 0.038900 | -0.603381 | 0.023999 |
| LiF | -24.609057 | 0.000282 | 0.222960 | 0.000308 | 0.222000 | 0.602284 | 0.193372 |
| LiH | -0.788100 | 0.000043 | 0.091771 | 0.000043 | 0.092430 | -0.413476 | 0.027256 |
| N2 | -19.936311 | 0.000241 | 0.358017 | 0.000309 | 0.364600 | -4.130596 | 0.193700 |
| N2H4 | -22.258558 | 0.003514 | 0.680251 | 0.003519 | 0.699600 | -12.141860 | 2.208304 |
| Na2 | -0.390920 | 0.000014 | 0.026633 | 0.000015 | 0.026800 | -0.104782 | 0.009254 |
| NaCl | -15.285027 | 0.000353 | 0.158171 | 0.000365 | 0.157400 | 0.483649 | 0.229282 |
| NH | -10.419077 | 0.000161 | 0.129926 | 0.000187 | 0.133500 | -2.242480 | 0.117556 |
| NH2 | -11.075986 | 0.000352 | 0.286832 | 0.000365 | 0.290400 | -2.238731 | 0.229197 |
| NH3 | -11.759396 | 0.000193 | 0.470239 | 0.000216 | 0.475500 | -3.301221 | 0.135443 |
| NO | -25.917099 | 0.000589 | 0.235113 | 0.000605 | 0.244500 | -5.890165 | 0.379432 |
| O2 | -31.972286 | 0.000872 | 0.186609 | 0.000894 | 0.192400 | -3.634100 | 0.561121 |
| OH | -16.559185 | 0.000093 | 0.166343 | 0.000137 | 0.170200 | -2.420451 | 0.085823 |
| P2 | -13.106552 | 0.000585 | 0.176816 | 0.000625 | 0.186000 | -5.762973 | 0.392082 |
| PH2 | -7.707343 | 0.000267 | 0.242468 | 0.000288 | 0.244000 | -0.961238 | 0.180987 |
| PH3 | -8.346722 | 0.000297 | 0.381844 | 0.000317 | 0.389000 | -4.490361 | 0.199092 |
| S2 | -20.383884 | 0.000874 | 0.160189 | 0.000899 | 0.164000 | -2.391634 | 0.563876 |
| Si2 | -7.636762 | 0.000526 | 0.116423 | 0.000558 | 0.121000 | -2.872118 | 0.350000 |
| Si2H6 | -11.374302 | 0.001091 | 0.853943 | 0.001107 | 0.849000 | 3.101642 | 0.694596 |
| SiH2_1A1 | -5.004371 | 0.000299 | 0.244195 | 0.000313 | 0.243000 | 0.750010 | 0.196653 |
| SiH2_3B1 | -4.973388 | 0.000238 | 0.213212 | 0.000256 | 0.210000 | 2.015474 | 0.160451 |
| SiH3 | -5.625027 | 0.000373 | 0.364848 | 0.000385 | 0.363000 | 1.159498 | 0.241336 |
| SiH4 | -6.279817 | 0.000685 | 0.519634 | 0.000691 | 0.515000 | 2.908075 | 0.433856 |
| SiO | -19.958859 | 0.000768 | 0.305851 | 0.000780 | 0.306700 | -0.532719 | 0.489741 |
| SO2 | -42.296103 | 0.005871 | 0.398578 | 0.005875 | 0.414400 | -9.928614 | 3.686681 |
| SO | -26.204030 | 0.000807 | 0.199344 | 0.000820 | 0.200700 | -0.851098 | 0.514585 |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| | | | | | | 3.39 | 0.77 |
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8= '(org-sbe "maderrformula" (data @5$8..@>>$8) )
***** MAD = 3.39 +/- 0.77
*** DONE $\mu=1/2$
**** CIPSI
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: tz-cipsi-0.50
2020-06-08 01:23:18 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.998262 | | | |
| C | -5.426287 | | | |
| Cl | -14.945871 | | | |
| F | -24.216187 | | | |
| H | -0.502296 | | | |
| Li | -0.196739 | | | |
| N | -9.802906 | | | |
| Na | -0.182371 | | | |
| O | -15.914975 | | | |
| P | -6.465047 | | | |
| S | -10.111838 | | | |
| Si | -3.759602 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.582425 | 0.081867 | 0.079400 | 1.547929 |
| C2H2 | -12.491868 | 0.634701 | 0.642400 | -4.831432 |
| C2H4 | -13.744979 | 0.883220 | 0.899000 | -9.902176 |
| C2H6 | -14.984867 | 1.118515 | 1.136900 | -11.536821 |
| CH2_1A1 | -6.704228 | 0.273349 | 0.288900 | -9.758615 |
| CH2_3B1 | -6.732656 | 0.301776 | 0.304100 | -1.458423 |
| CH3 | -7.415705 | 0.482530 | 0.490800 | -5.189750 |
| CH3Cl | -22.496886 | 0.617839 | 0.631000 | -8.258935 |
| CH4 | -8.091636 | 0.656164 | 0.670300 | -8.870454 |
| CH | -6.054906 | 0.126323 | 0.133900 | -4.754955 |
| Cl2 | -29.984427 | 0.092684 | 0.094000 | -0.825724 |
| ClF | -39.259993 | 0.097935 | 0.100100 | -1.358376 |
| ClO | -30.961899 | 0.101053 | 0.104700 | -2.288617 |
| CN | -15.500623 | 0.271430 | 0.288800 | -10.899857 |
| CO | -21.746748 | 0.405486 | 0.413700 | -5.154533 |
| CO2 | -37.874991 | 0.618753 | 0.621400 | -1.660920 |
| CS | -15.799741 | 0.261616 | 0.274000 | -7.771368 |
| F2 | -48.486273 | 0.053899 | 0.062200 | -5.208688 |
| H2CO | -22.931847 | 0.585993 | 0.596700 | -6.719052 |
| H2O | -17.271322 | 0.351755 | 0.371900 | -12.641249 |
| H2O2 | -33.239150 | 0.404607 | 0.429400 | -15.557645 |
| H2S | -11.395645 | 0.279215 | 0.292000 | -8.022687 |
| H3COH | -24.150723 | 0.800276 | 0.818700 | -11.561197 |
| H3CSH | -18.285085 | 0.737775 | 0.757000 | -12.063768 |
| HCl | -15.611645 | 0.163478 | 0.171000 | -4.720164 |
| HCN | -16.216291 | 0.484802 | 0.496900 | -7.591671 |
| HCO | -22.281172 | 0.437613 | 0.444700 | -4.447041 |
| HF | -24.930165 | 0.211682 | 0.226100 | -9.047528 |
| HOCl | -31.616075 | 0.252932 | 0.264700 | -7.384381 |
| Li2 | -0.429005 | 0.035528 | 0.038900 | -2.116218 |
| LiF | -24.633580 | 0.220654 | 0.222000 | -0.844350 |
| LiH | -0.785530 | 0.086495 | 0.092430 | -3.724376 |
| N2 | -19.952279 | 0.346468 | 0.364600 | -11.377891 |
| N2H4 | -22.281405 | 0.666410 | 0.699600 | -20.827273 |
| Na2 | -0.389555 | 0.024814 | 0.026800 | -1.246371 |
| NaCl | -15.283496 | 0.155254 | 0.157400 | -1.346838 |
| NH | -10.431265 | 0.126064 | 0.133500 | -4.666383 |
| NH2 | -11.085105 | 0.277607 | 0.290400 | -8.027840 |
| NH3 | -11.764141 | 0.454347 | 0.475500 | -13.273966 |
| NO | -25.953965 | 0.236084 | 0.244500 | -5.280981 |
| O2 | -32.020282 | 0.190331 | 0.192400 | -1.298124 |
| OH | -16.579077 | 0.161805 | 0.170200 | -5.267788 |
| P2 | -13.097941 | 0.167847 | 0.186000 | -11.390941 |
| PH2 | -7.702488 | 0.232850 | 0.244000 | -6.997041 |
| PH3 | -8.338959 | 0.367024 | 0.389000 | -13.790226 |
| S2 | -20.386929 | 0.163252 | 0.164000 | -0.469184 |
| Si2 | -7.631560 | 0.112356 | 0.121000 | -5.423939 |
| Si2H6 | -11.359756 | 0.826776 | 0.849000 | -13.946087 |
| SiH2_1A1 | -4.996287 | 0.232093 | 0.243000 | -6.844398 |
| SiH2_3B1 | -4.971317 | 0.207123 | 0.210000 | -1.805359 |
| SiH3 | -5.618778 | 0.352288 | 0.363000 | -6.722127 |
| SiH4 | -6.269140 | 0.500354 | 0.515000 | -9.190360 |
| SiO | -19.970646 | 0.296069 | 0.306700 | -6.671243 |
| SO2 | -42.344413 | 0.402624 | 0.414400 | -7.389652 |
| SO | -26.225340 | 0.198527 | 0.200700 | -1.363889 |
|---------+------------+----------+----------+------------|
| | | | MAD | 6.77 |
#+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 |
| 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 |
| CH | -6.056925 | 0.000143 | 0.133954 | 0.000155 | 0.133900 | 0.033677 | 0.097047 |
| 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 |
| 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 |
| 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 |
| HCl | -15.623938 | 0.000347 | 0.170638 | 0.000405 | 0.171000 | -0.226874 | 0.254259 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| SO2 | -42.321035 | 0.001403 | 0.412237 | 0.001442 | 0.414400 | -1.357073 | 0.905064 |
| SO | -26.211899 | 0.000713 | 0.198033 | 0.000742 | 0.200700 | -1.673620 | 0.465348 |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| | | | | | | 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
2020-06-08 01:23:18 +02:00
| | Total E | | Delta E | | Reference | Error | |
| | Hartree | | Hartree | | Hartree | kcal/mol | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| Be | -1.007279 | 0.000010 | | | | | |
| C | -5.423300 | 0.000028 | | | | | |
| Cl | -14.952683 | 0.000062 | | | | | |
| F | -24.190436 | 0.000075 | | | | | |
| H | -0.499985 | 0.000011 | | | | | |
| Li | -0.196399 | 0.000005 | | | | | |
| N | -9.790924 | 0.000035 | | | | | |
| Na | -0.182137 | 0.000007 | | | | | |
| O | -15.894747 | 0.000067 | | | | | |
| P | -6.470037 | 0.000035 | | | | | |
| S | -10.119025 | 0.000035 | | | | | |
| Si | -3.763903 | 0.000028 | | | | | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| BeH | -1.588032 | 0.000589 | 0.080752 | 0.000589 | 0.079400 | 0.848293 | 0.369822 |
| C2H2 | -12.496830 | 0.000139 | 0.650259 | 0.000151 | 0.642400 | 4.931311 | 0.094797 |
| C2H4 | -13.748335 | 0.000253 | 0.901793 | 0.000263 | 0.899000 | 1.752944 | 0.165097 |
| C2H6 | -14.985987 | 0.000354 | 1.139475 | 0.000364 | 1.136900 | 1.616022 | 0.228669 |
| CH2_1A1 | -6.712121 | 0.000156 | 0.288850 | 0.000160 | 0.288900 | -0.031542 | 0.100246 |
| CH2_3B1 | -6.728900 | 0.000059 | 0.305629 | 0.000069 | 0.304100 | 0.959761 | 0.043049 |
| CH3 | -7.415471 | 0.000072 | 0.492215 | 0.000084 | 0.490800 | 0.888074 | 0.052768 |
| CH3Cl | -22.505299 | 0.000372 | 0.629360 | 0.000380 | 0.631000 | -1.029174 | 0.238397 |
| CH4 | -8.094962 | 0.000117 | 0.671721 | 0.000128 | 0.670300 | 0.891799 | 0.080400 |
| CH | -6.057005 | 0.000034 | 0.133720 | 0.000045 | 0.133900 | -0.113147 | 0.028276 |
| Cl2 | -29.998521 | 0.000254 | 0.093154 | 0.000283 | 0.094000 | -0.530997 | 0.177333 |
| ClF | -39.237751 | 0.000529 | 0.094632 | 0.000538 | 0.100100 | -3.431508 | 0.337383 |
| ClO | -30.946811 | 0.000668 | 0.099381 | 0.000675 | 0.104700 | -3.337889 | 0.423311 |
| CN | -15.501002 | 0.000128 | 0.286778 | 0.000135 | 0.288800 | -1.268868 | 0.085020 |
| CO | -21.732238 | 0.000207 | 0.414190 | 0.000220 | 0.413700 | 0.307489 | 0.137747 |
| CO2 | -37.834814 | 0.000405 | 0.622019 | 0.000427 | 0.621400 | 0.388267 | 0.268207 |
| CS | -15.813266 | 0.000148 | 0.270940 | 0.000154 | 0.274000 | -1.920002 | 0.096742 |
| F2 | -48.431519 | 0.000442 | 0.050646 | 0.000466 | 0.062200 | -7.250132 | 0.292662 |
| H2CO | -22.914978 | 0.000451 | 0.596960 | 0.000457 | 0.596700 | 0.163005 | 0.286691 |
| H2O | -17.256930 | 0.000133 | 0.362213 | 0.000150 | 0.371900 | -6.078877 | 0.094134 |
| H2O2 | -33.202255 | 0.000303 | 0.412790 | 0.000332 | 0.429400 | -10.422696 | 0.208441 |
| H2S | -11.408279 | 0.000096 | 0.289284 | 0.000105 | 0.292000 | -1.704594 | 0.065613 |
| H3COH | -24.131103 | 0.000308 | 0.813114 | 0.000320 | 0.818700 | -3.505144 | 0.200689 |
| H3CSH | -18.294959 | 0.000174 | 0.752693 | 0.000185 | 0.757000 | -2.702788 | 0.116026 |
| HCl | -15.622819 | 0.000098 | 0.170150 | 0.000117 | 0.171000 | -0.533467 | 0.073175 |
| HCN | -16.213835 | 0.000178 | 0.499625 | 0.000183 | 0.496900 | 1.710061 | 0.115079 |
| HCO | -22.261112 | 0.000252 | 0.443079 | 0.000262 | 0.444700 | -1.017257 | 0.164520 |
| HF | -24.907600 | 0.000195 | 0.217179 | 0.000209 | 0.226100 | -5.598263 | 0.131401 |
| HOCl | -31.604134 | 0.000421 | 0.256718 | 0.000431 | 0.264700 | -5.008728 | 0.270249 |
| Li2 | -0.431447 | 0.000021 | 0.038648 | 0.000024 | 0.038900 | -0.157824 | 0.014916 |
| LiF | -24.608673 | 0.000148 | 0.221837 | 0.000166 | 0.222000 | -0.102139 | 0.104155 |
| LiH | -0.788327 | 0.000040 | 0.091942 | 0.000041 | 0.092430 | -0.306019 | 0.026010 |
| N2 | -19.941389 | 0.000208 | 0.359541 | 0.000219 | 0.364600 | -3.174437 | 0.137387 |
| N2H4 | -22.263237 | 0.000279 | 0.681449 | 0.000291 | 0.699600 | -11.390179 | 0.182758 |
| Na2 | -0.391058 | 0.000020 | 0.026784 | 0.000024 | 0.026800 | -0.010004 | 0.015159 |
| NaCl | -15.292371 | 0.000103 | 0.157551 | 0.000121 | 0.157400 | 0.094553 | 0.075647 |
| NH | -10.420457 | 0.000137 | 0.129548 | 0.000142 | 0.133500 | -2.479749 | 0.088842 |
| NH2 | -11.077395 | 0.000094 | 0.286500 | 0.000103 | 0.290400 | -2.447085 | 0.064421 |
| NH3 | -11.759862 | 0.000048 | 0.468983 | 0.000068 | 0.475500 | -4.089655 | 0.042624 |
| NO | -25.922931 | 0.000257 | 0.237260 | 0.000268 | 0.244500 | -4.543008 | 0.168125 |
| O2 | -31.976012 | 0.000258 | 0.186517 | 0.000290 | 0.192400 | -3.691362 | 0.181988 |
| OH | -16.560473 | 0.000068 | 0.165740 | 0.000096 | 0.170200 | -2.798447 | 0.060214 |
| P2 | -13.118336 | 0.000191 | 0.178262 | 0.000204 | 0.186000 | -4.855680 | 0.127801 |
| PH2 | -7.712593 | 0.000079 | 0.242586 | 0.000089 | 0.244000 | -0.887604 | 0.055943 |
| PH3 | -8.351722 | 0.000110 | 0.381730 | 0.000120 | 0.389000 | -4.562036 | 0.075358 |
| S2 | -20.398476 | 0.000149 | 0.160426 | 0.000164 | 0.164000 | -2.242847 | 0.103092 |
| Si2 | -7.644133 | 0.000079 | 0.116326 | 0.000097 | 0.121000 | -2.932796 | 0.060904 |
| Si2H6 | -11.378951 | 0.000240 | 0.851233 | 0.000256 | 0.849000 | 1.401391 | 0.160643 |
| SiH2_1A1 | -5.008642 | 0.000074 | 0.244769 | 0.000083 | 0.243000 | 1.109872 | 0.051919 |
| SiH2_3B1 | -4.976342 | 0.000071 | 0.212469 | 0.000080 | 0.210000 | 1.549174 | 0.050184 |
| SiH3 | -5.627411 | 0.000065 | 0.363552 | 0.000079 | 0.363000 | 0.346558 | 0.049341 |
| SiH4 | -6.281142 | 0.000138 | 0.517298 | 0.000148 | 0.515000 | 1.442121 | 0.092620 |
| SiO | -19.963472 | 0.000273 | 0.304821 | 0.000282 | 0.306700 | -1.178797 | 0.177217 |
| SO2 | -42.314560 | 0.000791 | 0.406040 | 0.000803 | 0.414400 | -5.245835 | 0.504063 |
| SO | -26.210784 | 0.000392 | 0.197012 | 0.000399 | 0.200700 | -2.314168 | 0.250272 |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| | | | | | | 2.46 | 0.18 |
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8= '(org-sbe "maderrformula" (data @5$8..@>>$8) )
***** MAD = 2.46 +/- 0.18
*** DONE $\mu=1$
**** CIPSI
***** Table
2020-06-12 00:57:41 +02:00
#+NAME: tz-cipsi-1.00
2020-06-08 01:23:18 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -1.004590 | | | |
| C | -5.426316 | | | |
| Cl | -14.950775 | | | |
| F | -24.226718 | | | |
| H | -0.500912 | | | |
| Li | -0.196167 | | | |
| N | -9.805482 | | | |
| Na | -0.181859 | | | |
| O | -15.916920 | | | |
| P | -6.468202 | | | |
| S | -10.115949 | | | |
| Si | -3.761555 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.581295 | 0.075793 | 0.079400 | -2.263666 |
| C2H2 | -12.488261 | 0.633806 | 0.642400 | -5.392909 |
| C2H4 | -13.740253 | 0.883973 | 0.899000 | -9.429309 |
| C2H6 | -14.974869 | 1.116766 | 1.136900 | -12.634429 |
| CH2_1A1 | -6.704677 | 0.276538 | 0.288900 | -7.757554 |
| CH2_3B1 | -6.729974 | 0.301834 | 0.304100 | -1.421740 |
| CH3 | -7.412471 | 0.483419 | 0.490800 | -4.631504 |
| CH3Cl | -22.496305 | 0.616478 | 0.631000 | -9.112655 |
| CH4 | -8.089555 | 0.659591 | 0.670300 | -6.719762 |
| CH | -6.054007 | 0.126780 | 0.133900 | -4.468142 |
| Cl2 | -29.989661 | 0.088111 | 0.094000 | -3.695499 |
| ClF | -39.264756 | 0.087263 | 0.100100 | -8.055144 |
| ClO | -30.958888 | 0.091193 | 0.104700 | -8.475641 |
| CN | -15.498796 | 0.266998 | 0.288800 | -13.681140 |
| CO | -21.742030 | 0.398794 | 0.413700 | -9.353728 |
| CO2 | -37.863440 | 0.603285 | 0.621400 | -11.367516 |
| CS | -15.804672 | 0.262407 | 0.274000 | -7.274581 |
| F2 | -48.490135 | 0.036699 | 0.062200 | -16.002263 |
| H2CO | -22.924975 | 0.579915 | 0.596700 | -10.532790 |
| H2O | -17.270606 | 0.351863 | 0.371900 | -12.573679 |
| H2O2 | -33.229068 | 0.393404 | 0.429400 | -22.587767 |
| H2S | -11.400389 | 0.282617 | 0.292000 | -5.888208 |
| H3COH | -24.143007 | 0.796123 | 0.818700 | -14.167006 |
| H3CSH | -18.273976 | 0.728063 | 0.757000 | -18.158141 |
| HCl | -15.617871 | 0.166184 | 0.171000 | -3.021801 |
| HCN | -16.210057 | 0.477347 | 0.496900 | -12.269523 |
| HCO | -22.273743 | 0.429595 | 0.444700 | -9.478440 |
| HF | -24.938806 | 0.211175 | 0.226100 | -9.365274 |
| HOCl | -31.614009 | 0.245402 | 0.264700 | -12.109566 |
| Li2 | -0.430399 | 0.038065 | 0.038900 | -0.523966 |
| LiF | -24.638816 | 0.215931 | 0.222000 | -3.808194 |
| LiH | -0.784321 | 0.087243 | 0.092430 | -3.255145 |
| N2 | -19.943468 | 0.332504 | 0.364600 | -20.140693 |
| N2H4 | -22.267946 | 0.653334 | 0.699600 | -29.032225 |
| Na2 | -0.389558 | 0.025840 | 0.026800 | -0.602301 |
| NaCl | -15.288006 | 0.155373 | 0.157400 | -1.272018 |
| NH | -10.428705 | 0.122311 | 0.133500 | -7.021327 |
| NH2 | -11.080938 | 0.273632 | 0.290400 | -10.522195 |
| NH3 | -11.760796 | 0.452578 | 0.475500 | -14.383571 |
| NO | -25.942374 | 0.219972 | 0.244500 | -15.391587 |
| O2 | -32.010191 | 0.176351 | 0.192400 | -10.071008 |
| OH | -16.577892 | 0.160060 | 0.170200 | -6.362841 |
| P2 | -13.106612 | 0.170208 | 0.186000 | -9.909477 |
| PH2 | -7.705149 | 0.235124 | 0.244000 | -5.570016 |
| PH3 | -8.341888 | 0.370950 | 0.389000 | -11.326691 |
| S2 | -20.389652 | 0.157755 | 0.164000 | -3.918892 |
| Si2 | -7.636181 | 0.113070 | 0.121000 | -4.976334 |
| Si2H6 | -11.355831 | 0.827248 | 0.849000 | -13.649441 |
| SiH2_1A1 | -4.999600 | 0.236221 | 0.243000 | -4.253971 |
| SiH2_3B1 | -4.971003 | 0.207623 | 0.210000 | -1.491483 |
| SiH3 | -5.619455 | 0.355164 | 0.363000 | -4.917347 |
| SiH4 | -6.270920 | 0.505717 | 0.515000 | -5.825457 |
| SiO | -19.969677 | 0.291202 | 0.306700 | -9.725354 |
| SO2 | -42.330625 | 0.380836 | 0.414400 | -21.061450 |
| SO | -26.222120 | 0.189251 | 0.200700 | -7.184305 |
|---------+------------+----------+----------+------------|
| | | | MAD | 9.06 |
#+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
2020-06-08 01:23:18 +02:00
| | Total E | | Delta E | | Reference | Error | |
| | Hartree | | Hartree | | Hartree | kcal/mol | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| Be | -1.009333 | 0.000023 | 0.000000 | 0.000032 | | | |
| C | -5.429952 | 0.000254 | 0.000000 | 0.000360 | | | |
| Cl | -14.966696 | 0.000236 | 0.000000 | 0.000334 | | | |
| F | -24.189361 | 0.000258 | 0.000000 | 0.000365 | | | |
| H | -0.500004 | 0.000003 | 0.000000 | 0.000005 | | | |
| Li | -0.196327 | 0.000001 | 0.000000 | 0.000002 | | | |
| N | -9.796123 | 0.000634 | 0.000000 | 0.000896 | | | |
| Na | -0.182143 | 0.000002 | 0.000000 | 0.000003 | | | |
| O | -15.897308 | 0.000167 | 0.000000 | 0.000236 | | | |
| P | -6.474481 | 0.000451 | 0.000000 | 0.000638 | | | |
| S | -10.128988 | 0.000160 | 0.000000 | 0.000226 | | | |
| Si | -3.766828 | 0.000191 | 0.000000 | 0.000270 | | | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| BeH | -1.587760 | 0.000404 | 0.078422 | 0.000405 | 0.079400 | -0.613625 | 0.254225 |
| C2H2 | -12.501205 | 0.000477 | 0.641292 | 0.000697 | 0.642400 | -0.695563 | 0.437438 |
| C2H4 | -13.752980 | 0.001163 | 0.893057 | 0.001269 | 0.899000 | -3.729083 | 0.796528 |
| C2H6 | -14.986407 | 0.001131 | 1.126476 | 0.001240 | 1.136900 | -6.541293 | 0.778411 |
| CH2_1A1 | -6.717705 | 0.000218 | 0.287744 | 0.000335 | 0.288900 | -0.725514 | 0.210234 |
| CH2_3B1 | -6.731842 | 0.000180 | 0.301881 | 0.000312 | 0.304100 | -1.392327 | 0.195630 |
| CH3 | -7.417017 | 0.000286 | 0.487052 | 0.000383 | 0.490800 | -2.352058 | 0.240377 |
| CH3Cl | -22.512367 | 0.003390 | 0.615706 | 0.003407 | 0.631000 | -9.597160 | 2.138213 |
| CH4 | -8.095743 | 0.000843 | 0.665773 | 0.000881 | 0.670300 | -2.840799 | 0.552812 |
| CH | -6.063568 | 0.000138 | 0.133611 | 0.000289 | 0.133900 | -0.181404 | 0.181661 |
| Cl2 | -30.018175 | 0.001747 | 0.084783 | 0.001810 | 0.094000 | -5.783619 | 1.135684 |
| ClF | -39.255045 | 0.003115 | 0.098988 | 0.003134 | 0.100100 | -0.697741 | 1.966796 |
| ClO | -30.958774 | 0.001094 | 0.094771 | 0.001131 | 0.104700 | -6.230738 | 0.709881 |
| CN | -15.509921 | 0.002042 | 0.283845 | 0.002153 | 0.288800 | -3.109134 | 1.351245 |
| CO | -21.736593 | 0.002474 | 0.409333 | 0.002493 | 0.413700 | -2.740306 | 1.564333 |
| CO2 | -37.834149 | 0.001030 | 0.609581 | 0.001112 | 0.621400 | -7.416365 | 0.697814 |
| CS | -15.829831 | 0.001401 | 0.270891 | 0.001432 | 0.274000 | -1.951220 | 0.898880 |
| F2 | -48.423955 | 0.001149 | 0.045233 | 0.001259 | 0.062200 | -10.646862 | 0.790293 |
| H2CO | -22.914273 | 0.002474 | 0.587004 | 0.002493 | 0.596700 | -6.084427 | 1.564160 |
| H2O | -17.257799 | 0.000249 | 0.360482 | 0.000300 | 0.371900 | -7.164861 | 0.188259 |
| H2O2 | -33.201854 | 0.001451 | 0.407229 | 0.001489 | 0.429400 | -13.912448 | 0.934071 |
| H2S | -11.416652 | 0.000452 | 0.287655 | 0.000480 | 0.292000 | -2.726256 | 0.300976 |
| H3COH | -24.100072 | 0.001474 | 0.772794 | 0.001505 | 0.818700 | -28.806168 | 0.944554 |
| H3CSH | -18.301426 | 0.001376 | 0.742468 | 0.001409 | 0.757000 | -9.118962 | 0.884061 |
| HCl | -15.635528 | 0.000529 | 0.168828 | 0.000580 | 0.171000 | -1.362840 | 0.363821 |
| HCN | -16.222226 | 0.002577 | 0.496146 | 0.002666 | 0.496900 | -0.473224 | 1.672950 |
| HCO | -22.262605 | 0.002012 | 0.435340 | 0.002035 | 0.444700 | -5.873355 | 1.277162 |
| HF | -24.906637 | 0.000675 | 0.217271 | 0.000723 | 0.226100 | -5.540270 | 0.453406 |
| HOCl | -31.612011 | 0.001290 | 0.248003 | 0.001322 | 0.264700 | -10.477520 | 0.829696 |
| Li2 | -0.431540 | 0.000021 | 0.038886 | 0.000021 | 0.038900 | -0.008849 | 0.012984 |
| LiF | -24.605932 | 0.000703 | 0.220244 | 0.000748 | 0.222000 | -1.101968 | 0.469642 |
| LiH | -0.788442 | 0.000037 | 0.092110 | 0.000037 | 0.092430 | -0.200593 | 0.023276 |
| N2 | -19.949860 | 0.000510 | 0.357614 | 0.001366 | 0.364600 | -4.383977 | 0.857123 |
| N2H4 | -22.272664 | 0.001553 | 0.680400 | 0.002005 | 0.699600 | -12.048205 | 1.257986 |
| Na2 | -0.390864 | 0.000024 | 0.026578 | 0.000024 | 0.026800 | -0.139466 | 0.015163 |
| NaCl | -15.305524 | 0.000510 | 0.156685 | 0.000562 | 0.157400 | -0.448759 | 0.352652 |
| NH | -10.425105 | 0.000181 | 0.128977 | 0.000659 | 0.133500 | -2.837971 | 0.413506 |
| NH2 | -11.081505 | 0.000371 | 0.285373 | 0.000735 | 0.290400 | -3.154370 | 0.460917 |
| NH3 | -11.761277 | 0.000333 | 0.465141 | 0.000716 | 0.475500 | -6.500636 | 0.449305 |
| NO | -25.933701 | 0.002844 | 0.240270 | 0.002919 | 0.244500 | -2.654498 | 1.831658 |
| O2 | -31.981433 | 0.003611 | 0.186818 | 0.003626 | 0.192400 | -3.503007 | 2.275653 |
| OH | -16.562215 | 0.000325 | 0.164903 | 0.000365 | 0.170200 | -3.323968 | 0.229135 |
| P2 | -13.129317 | 0.000741 | 0.180355 | 0.001167 | 0.186000 | -3.542582 | 0.732195 |
| PH2 | -7.719066 | 0.000307 | 0.244576 | 0.000546 | 0.244000 | 0.361317 | 0.342375 |
| PH3 | -8.357136 | 0.000652 | 0.382641 | 0.000793 | 0.389000 | -3.990083 | 0.497469 |
| S2 | -20.416423 | 0.001144 | 0.158447 | 0.001188 | 0.164000 | -3.484794 | 0.745671 |
| Si2 | -7.646091 | 0.000638 | 0.112435 | 0.000744 | 0.121000 | -5.374410 | 0.466847 |
| Si2H6 | -11.383403 | 0.000714 | 0.849720 | 0.000810 | 0.849000 | 0.452119 | 0.508139 |
| SiH2_1A1 | -5.011546 | 0.000151 | 0.244710 | 0.000243 | 0.243000 | 1.072803 | 0.152680 |
| SiH2_3B1 | -4.979101 | 0.000156 | 0.212264 | 0.000247 | 0.210000 | 1.420988 | 0.154720 |
| SiH3 | -5.630771 | 0.000326 | 0.363930 | 0.000378 | 0.363000 | 0.583770 | 0.236933 |
| SiH4 | -6.282083 | 0.000683 | 0.515237 | 0.000709 | 0.515000 | 0.148971 | 0.445190 |
| SiO | -19.967377 | 0.002598 | 0.303241 | 0.002611 | 0.306700 | -2.170380 | 1.638215 |
| SO2 | -42.313367 | 0.001371 | 0.389763 | 0.001420 | 0.414400 | -15.459897 | 0.891301 |
| SO | -26.220705 | 0.002360 | 0.194409 | 0.002372 | 0.200700 | -3.947798 | 1.488270 |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| | | | | | | 4.38 | 0.94 |
#+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
2020-06-12 00:57:41 +02:00
*** DONE CCSD(T)
**** 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 |
| 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 |
| CH | -6.063322 | 0.131782 | 0.133900 | -1.329284 |
| 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 |
| 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 |
| 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 |
| HCl | -15.635201 | 0.168679 | 0.171000 | -1.456303 |
| HCN | -16.218749 | 0.489177 | 0.496900 | -4.846491 |
| HCO | -22.263922 | 0.435162 | 0.444700 | -5.985318 |
| 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 |
| Na2 | -0.390679 | 0.026719 | 0.026800 | -0.050912 |
| NaCl | -15.302335 | 0.153750 | 0.157400 | -2.290587 |
| 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 |
| 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 |
| 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 |
| SO2 | -42.326303 | 0.404308 | 0.414400 | -6.332828 |
| SO | -26.220100 | 0.195325 | 0.200700 | -3.372844 |
|---------+------------+----------+----------+------------|
| | | | MAD | 4.52 |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
**** MAD = 4.52
*** DONE DFT
**** 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 |
| 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 |
| CH | -6.052660 | 0.134095 | 0.133900 | 0.122198 |
| 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 |
| 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 |
| 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 |
| HCl | -15.610589 | 0.166785 | 0.171000 | -2.645028 |
| HCN | -16.213545 | 0.507216 | 0.496900 | 6.473084 |
| HCO | -22.275067 | 0.456114 | 0.444700 | 7.162174 |
| 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 |
| Na2 | -0.394252 | 0.018964 | 0.026800 | -4.917279 |
| NaCl | -15.279954 | 0.147600 | 0.157400 | -6.149729 |
| 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 |
| 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 |
| 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 |
| SO2 | -42.348182 | 0.433649 | 0.414400 | 12.079208 |
| SO | -26.230786 | 0.216642 | 0.200700 | 10.003855 |
|---------+------------+----------+----------+------------|
| | | | | 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 |
| 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 |
| CH | -6.043997 | 0.134732 | 0.133900 | 0.521937 |
| 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 |
| 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 |
| 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 |
| HCl | -15.579836 | 0.163327 | 0.171000 | -4.814990 |
| HCN | -16.175282 | 0.491801 | 0.496900 | -3.199774 |
| HCO | -22.242930 | 0.437362 | 0.444700 | -4.604523 |
| 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 |
| Na2 | -0.388370 | 0.021343 | 0.026800 | -3.424291 |
| NaCl | -15.250389 | 0.147034 | 0.157400 | -6.504637 |
| 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 |
| 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 |
| 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 |
| SO2 | -42.287717 | 0.407000 | 0.414400 | -4.643549 |
| SO | -26.188802 | 0.204387 | 0.200700 | 2.313621 |
|---------+------------+----------+----------+------------|
| | | | | 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 |
| 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 |
| CH | -6.054538 | 0.131735 | 0.133900 | -1.358557 |
| 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 |
| 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 |
| 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 |
| HCl | -15.616600 | 0.164948 | 0.171000 | -3.797412 |
| HCN | -16.202675 | 0.487807 | 0.496900 | -5.706188 |
| HCO | -22.260629 | 0.437027 | 0.444700 | -4.814763 |
| 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 |
| Na2 | -0.394385 | 0.018931 | 0.026800 | -4.937734 |
| NaCl | -15.284925 | 0.146320 | 0.157400 | -6.952581 |
| 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 |
| 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 |
| 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 |
| SO2 | -42.317092 | 0.396818 | 0.414400 | -11.033038 |
| SO | -26.217245 | 0.197770 | 0.200700 | -1.838761 |
|---------+------------+----------+----------+------------|
| | | | | 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 |
| 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 |
| CH | -6.069189 | 0.134717 | 0.133900 | 0.512485 |
| 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 |
| 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 |
| 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 |
| HCl | -15.627044 | 0.164814 | 0.171000 | -3.881629 |
| HCN | -16.220379 | 0.484459 | 0.496900 | -7.807004 |
| HCO | -22.288737 | 0.430677 | 0.444700 | -8.799560 |
| 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 |
| Na2 | -0.396700 | 0.022161 | 0.026800 | -2.911108 |
| NaCl | -15.296696 | 0.148743 | 0.157400 | -5.432173 |
| 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 |
| 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 |
| 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 |
| SO2 | -42.359666 | 0.390116 | 0.414400 | -15.238359 |
| SO | -26.240935 | 0.194973 | 0.200700 | -3.593513 |
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
*** DONE $\mu=0$
**** CIPSI
***** Table
#+NAME: qz-cipsi-0.00
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+-----------|
| Be | -0.996113 | | | |
| C | -5.415582 | | | |
| Cl | -14.941294 | | | |
| F | -24.190210 | | | |
| H | -0.498770 | | | |
| Li | -0.200729 | | | |
| N | -9.783480 | | | |
| Na | -0.187500 | | | |
| O | -15.894959 | | | |
| P | -6.462693 | | | |
| S | -10.109762 | | | |
| Si | -3.762672 | | | |
|---------+------------+----------+----------+-----------|
| BeH | -1.583115 | 0.088232 | 0.079400 | 5.541972 |
| C2H2 | -12.488328 | 0.659624 | 0.642400 | 10.808245 |
| C2H4 | -13.736638 | 0.910393 | 0.899000 | 7.149120 |
| C2H6 | -14.966045 | 1.142260 | 1.136900 | 3.363185 |
| CH2_1A1 | -6.698453 | 0.285331 | 0.288900 | -2.239894 |
| CH2_3B1 | -6.721641 | 0.308519 | 0.304100 | 2.772746 |
| CH3 | -7.405463 | 0.493570 | 0.490800 | 1.738166 |
| CH3Cl | -22.490905 | 0.637718 | 0.631000 | 4.215912 |
| CH4 | -8.080312 | 0.669649 | 0.670300 | -0.408667 |
| CH | -6.048946 | 0.134595 | 0.133900 | 0.435808 |
| Cl2 | -29.991930 | 0.109342 | 0.094000 | 9.627435 |
| ClF | -39.247872 | 0.116368 | 0.100100 | 10.208333 |
| ClO | -30.963320 | 0.127067 | 0.104700 | 14.035822 |
| CN | -15.507119 | 0.308057 | 0.288800 | 12.084231 |
| CO | -21.735532 | 0.424992 | 0.413700 | 7.085892 |
| CO2 | -37.861631 | 0.656132 | 0.621400 | 21.794739 |
| CS | -15.811131 | 0.285787 | 0.274000 | 7.396201 |
| F2 | -48.459420 | 0.079000 | 0.062200 | 10.541862 |
| H2CO | -22.919626 | 0.611545 | 0.596700 | 9.315159 |
| H2O | -17.255335 | 0.362836 | 0.371900 | -5.687902 |
| H2O2 | -33.220095 | 0.432637 | 0.429400 | 2.031210 |
| H2S | -11.398296 | 0.290993 | 0.292000 | -0.631958 |
| H3COH | -24.128034 | 0.822412 | 0.818700 | 2.329429 |
| H3CSH | -18.281264 | 0.760838 | 0.757000 | 2.408673 |
| HCl | -15.610265 | 0.170201 | 0.171000 | -0.501417 |
| HCN | -16.213189 | 0.515356 | 0.496900 | 11.581428 |
| HCO | -22.271978 | 0.462668 | 0.444700 | 11.275066 |
| HF | -24.906845 | 0.217864 | 0.226100 | -5.168297 |
| HOCl | -31.609821 | 0.274799 | 0.264700 | 6.336979 |
| Li2 | -0.428651 | 0.027192 | 0.038900 | -7.346835 |
| LiF | -24.608638 | 0.217698 | 0.222000 | -2.699415 |
| LiH | -0.783831 | 0.084331 | 0.092430 | -5.081944 |
| N2 | -19.947110 | 0.380149 | 0.364600 | 9.757363 |
| N2H4 | -22.265074 | 0.703032 | 0.699600 | 2.153374 |
| Na2 | -0.393863 | 0.018862 | 0.026800 | -4.980927 |
| NaCl | -15.279741 | 0.150947 | 0.157400 | -4.049106 |
| NH | -10.420125 | 0.137874 | 0.133500 | 2.744896 |
| NH2 | -11.075337 | 0.294316 | 0.290400 | 2.457367 |
| NH3 | -11.753018 | 0.473227 | 0.475500 | -1.426539 |
| NO | -25.943564 | 0.265125 | 0.244500 | 12.942112 |
| O2 | -32.007136 | 0.217219 | 0.192400 | 15.574170 |
| OH | -16.562626 | 0.168897 | 0.170200 | -0.817527 |
| P2 | -13.119641 | 0.194256 | 0.186000 | 5.180530 |
| PH2 | -7.705612 | 0.245379 | 0.244000 | 0.865167 |
| PH3 | -8.341991 | 0.382987 | 0.389000 | -3.773112 |
| S2 | -20.404837 | 0.185312 | 0.164000 | 13.373657 |
| Si2 | -7.653149 | 0.127804 | 0.121000 | 4.269585 |
| Si2H6 | -11.351844 | 0.833877 | 0.849000 | -9.490093 |
| SiH2_1A1 | -4.999333 | 0.239120 | 0.243000 | -2.435017 |
| SiH2_3B1 | -4.969709 | 0.209496 | 0.210000 | -0.316282 |
| SiH3 | -5.614626 | 0.355642 | 0.363000 | -4.617318 |
| SiH4 | -6.262873 | 0.505119 | 0.515000 | -6.200410 |
| SiO | -19.969703 | 0.312072 | 0.306700 | 3.370795 |
| SO2 | -42.347928 | 0.448248 | 0.414400 | 21.240017 |
| SO | -26.226737 | 0.222016 | 0.200700 | 13.375968 |
|---------+------------+----------+----------+-----------|
| | | | MAD | 6.35 |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
***** MAD = 6.35
**** QMC with Jastrow
***** Table
#+NAME: qz-dmc-0.00
| | Total E | | Delta E | | Reference | Error | |
| | Hartree | | Hartree | | Hartree | kcal/mol | |
|---------+------------+----------+----------+----------+-----------+-----------+----------|
| Be | -0.998257 | 0.000053 | 0.000000 | 0.000075 | | | |
| C | -5.416982 | 0.000100 | 0.000000 | 0.000142 | | | |
| Cl | -14.941523 | 0.000161 | 0.000000 | 0.000228 | | | |
| F | -24.189470 | 0.000252 | 0.000000 | 0.000356 | | | |
| H | -0.500003 | 0.000003 | 0.000000 | 0.000004 | | | |
| Li | -0.196353 | 0.000001 | 0.000000 | 0.000001 | | | |
| N | -9.789185 | 0.000093 | 0.000000 | 0.000132 | | | |
| Na | -0.182093 | 0.000011 | 0.000000 | 0.000016 | | | |
| O | -15.893033 | 0.000140 | 0.000000 | 0.000197 | | | |
| P | -6.462550 | 0.000105 | 0.000000 | 0.000148 | | | |
| S | -10.108931 | 0.000147 | 0.000000 | 0.000208 | | | |
| Si | -3.758660 | 0.000096 | 0.000000 | 0.000135 | | | |
|---------+------------+----------+----------+----------+-----------+-----------+----------|
| BeH | -1.588246 | 0.000084 | 0.089987 | 0.000099 | 0.079400 | 6.643330 | 0.062381 |
| C2H2 | -12.491964 | 0.000440 | 0.657994 | 0.000483 | 0.642400 | 9.785361 | 0.303235 |
| C2H4 | -13.744427 | 0.000251 | 0.910452 | 0.000322 | 0.899000 | 7.186096 | 0.202087 |
| C2H6 | -14.986022 | 0.000351 | 1.152040 | 0.000405 | 1.136900 | 9.500747 | 0.253828 |
| CH2_1A1 | -6.705378 | 0.000195 | 0.288390 | 0.000219 | 0.288900 | -0.319736 | 0.137646 |
| CH2_3B1 | -6.726726 | 0.000187 | 0.309738 | 0.000212 | 0.304100 | 3.538175 | 0.133286 |
| CH3 | -7.414007 | 0.000222 | 0.497017 | 0.000244 | 0.490800 | 3.901101 | 0.152954 |
| CH3Cl | -22.495070 | 0.000373 | 0.636557 | 0.000419 | 0.631000 | 3.486858 | 0.262726 |
| CH4 | -8.094375 | 0.000303 | 0.677381 | 0.000319 | 0.670300 | 4.443631 | 0.200209 |
| CH | -6.050004 | 0.000152 | 0.133019 | 0.000182 | 0.133900 | -0.552744 | 0.114077 |
| Cl2 | -29.976935 | 0.000242 | 0.093889 | 0.000403 | 0.094000 | -0.069604 | 0.253162 |
| ClF | -39.228659 | 0.000390 | 0.097667 | 0.000492 | 0.100100 | -1.527010 | 0.308621 |
| ClO | -30.934421 | 0.000293 | 0.099865 | 0.000362 | 0.104700 | -3.034285 | 0.227314 |
| CN | -15.490216 | 0.000461 | 0.284049 | 0.000481 | 0.288800 | -2.981091 | 0.302079 |
| CO | -21.725909 | 0.000482 | 0.415893 | 0.000512 | 0.413700 | 1.376401 | 0.321142 |
| CO2 | -37.831330 | 0.000385 | 0.628281 | 0.000486 | 0.621400 | 4.317775 | 0.305191 |
| CS | -15.797010 | 0.000397 | 0.271097 | 0.000435 | 0.274000 | -1.821748 | 0.272866 |
| F2 | -48.429157 | 0.000362 | 0.050217 | 0.000621 | 0.062200 | -7.519357 | 0.389442 |
| H2CO | -22.910746 | 0.000299 | 0.600725 | 0.000345 | 0.596700 | 2.525867 | 0.216443 |
| H2O | -17.258069 | 0.000281 | 0.365030 | 0.000313 | 0.371900 | -4.310869 | 0.196661 |
| H2O2 | -33.200067 | 0.000342 | 0.413994 | 0.000441 | 0.429400 | -9.667135 | 0.276916 |
| H2S | -11.399427 | 0.000293 | 0.290491 | 0.000328 | 0.292000 | -0.946842 | 0.205642 |
| H3COH | -24.131705 | 0.000519 | 0.821679 | 0.000547 | 0.818700 | 1.869087 | 0.343160 |
| H3CSH | -18.286397 | 0.000402 | 0.760473 | 0.000440 | 0.757000 | 2.179309 | 0.276279 |
| HCl | -15.612188 | 0.000262 | 0.170662 | 0.000308 | 0.171000 | -0.211815 | 0.193041 |
| HCN | -16.208257 | 0.000508 | 0.502087 | 0.000526 | 0.496900 | 3.254822 | 0.329929 |
| HCO | -22.255600 | 0.000234 | 0.445582 | 0.000290 | 0.444700 | 0.553312 | 0.182042 |
| HF | -24.909398 | 0.000327 | 0.219925 | 0.000412 | 0.226100 | -3.874563 | 0.258821 |
| HOCl | -31.593907 | 0.000403 | 0.259348 | 0.000456 | 0.264700 | -3.358706 | 0.286314 |
| Li2 | -0.427836 | 0.000061 | 0.035130 | 0.000061 | 0.038900 | -2.366012 | 0.038336 |
| LiF | -24.609450 | 0.000421 | 0.223627 | 0.000491 | 0.222000 | 1.021071 | 0.308070 |
| LiH | -0.788011 | 0.000060 | 0.091655 | 0.000060 | 0.092430 | -0.486213 | 0.037934 |
| N2 | -19.935320 | 0.000390 | 0.356951 | 0.000433 | 0.364600 | -4.799910 | 0.271597 |
| N2H4 | -22.263537 | 0.000345 | 0.685156 | 0.000393 | 0.699600 | -9.063858 | 0.246605 |
| Na2 | -0.391522 | 0.000067 | 0.027336 | 0.000071 | 0.026800 | 0.336293 | 0.044569 |
| NaCl | -15.282153 | 0.000326 | 0.158537 | 0.000364 | 0.157400 | 0.713729 | 0.228455 |
| NH | -10.419103 | 0.000148 | 0.129915 | 0.000175 | 0.133500 | -2.249665 | 0.110000 |
| NH2 | -11.076262 | 0.000210 | 0.287071 | 0.000230 | 0.290400 | -2.088887 | 0.144120 |
| NH3 | -11.759717 | 0.000253 | 0.470523 | 0.000270 | 0.475500 | -3.122881 | 0.169593 |
| NO | -25.917224 | 0.000550 | 0.235006 | 0.000575 | 0.244500 | -5.957526 | 0.361063 |
| O2 | -31.970663 | 0.000677 | 0.184596 | 0.000732 | 0.192400 | -4.897096 | 0.459369 |
| OH | -16.560230 | 0.000229 | 0.167193 | 0.000268 | 0.170200 | -1.886629 | 0.168473 |
| P2 | -13.101963 | 0.000428 | 0.176863 | 0.000476 | 0.186000 | -5.733488 | 0.298765 |
| PH2 | -7.705725 | 0.000325 | 0.243170 | 0.000341 | 0.244000 | -0.521042 | 0.214293 |
| PH3 | -8.346554 | 0.000460 | 0.383995 | 0.000472 | 0.389000 | -3.140509 | 0.296216 |
| S2 | -20.381617 | 0.000577 | 0.163756 | 0.000648 | 0.164000 | -0.153240 | 0.406610 |
| Si2 | -7.634119 | 0.000349 | 0.116800 | 0.000398 | 0.121000 | -2.635619 | 0.249912 |
| Si2H6 | -11.375782 | 0.000540 | 0.858445 | 0.000573 | 0.849000 | 5.927013 | 0.359364 |
| SiH2_1A1 | -5.003925 | 0.000286 | 0.245260 | 0.000302 | 0.243000 | 1.418044 | 0.189294 |
| SiH2_3B1 | -4.972627 | 0.000261 | 0.213961 | 0.000278 | 0.210000 | 2.485693 | 0.174270 |
| SiH3 | -5.625108 | 0.000419 | 0.366440 | 0.000430 | 0.363000 | 2.158357 | 0.269574 |
| SiH4 | -6.279824 | 0.000455 | 0.521153 | 0.000465 | 0.515000 | 3.861238 | 0.291920 |
| SiO | -19.956758 | 0.000627 | 0.305065 | 0.000650 | 0.306700 | -1.025872 | 0.407693 |
| SO2 | -42.310663 | 0.000660 | 0.415665 | 0.000732 | 0.414400 | 0.794017 | 0.459321 |
| SO | -26.203097 | 0.000227 | 0.201133 | 0.000304 | 0.200700 | 0.271627 | 0.190877 |
|---------+------------+----------+----------+----------+-----------+-----------+----------|
| | | | | | MAD | 3.16 | 0.26 |
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8= '(org-sbe "maderrformula" (data @5$8..@>>$8) )
***** MAD = 3.16 +/- 0.26
2020-06-13 00:46:12 +02:00
*** DONE $\mu=1/4$
2020-06-12 00:57:41 +02:00
**** CIPSI
***** Table
#+NAME: qz-cipsi-0.25
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.995133 | | | |
| C | -5.418574 | | | |
| Cl | -14.940577 | | | |
| F | -24.192413 | | | |
| H | -0.500154 | | | |
| Li | -0.199046 | | | |
| N | -9.788884 | | | |
| Na | -0.184711 | | | |
| O | -15.896924 | | | |
| P | -6.462873 | | | |
| S | -10.109115 | | | |
| Si | -3.760778 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.585287 | 0.089999 | 0.079400 | 6.651146 |
| C2H2 | -12.490143 | 0.652687 | 0.642400 | 6.454958 |
| C2H4 | -13.739967 | 0.902201 | 0.899000 | 2.008897 |
| C2H6 | -14.973563 | 1.135490 | 1.136900 | -0.885053 |
| CH2_1A1 | -6.699553 | 0.280670 | 0.288900 | -5.164125 |
| CH2_3B1 | -6.724838 | 0.305955 | 0.304100 | 1.164258 |
| CH3 | -7.408267 | 0.489230 | 0.490800 | -0.985183 |
| CH3Cl | -22.491578 | 0.631964 | 0.631000 | 0.605081 |
| CH4 | -8.083269 | 0.664078 | 0.670300 | -3.904097 |
| CH | -6.050076 | 0.131348 | 0.133900 | -1.601662 |
| Cl2 | -29.986173 | 0.105019 | 0.094000 | 6.914315 |
| ClF | -39.248441 | 0.115450 | 0.100100 | 9.632539 |
| ClO | -30.960447 | 0.122946 | 0.104700 | 11.449436 |
| CN | -15.503126 | 0.295668 | 0.288800 | 4.309557 |
| CO | -21.740138 | 0.424640 | 0.413700 | 6.864805 |
| CO2 | -37.865186 | 0.652764 | 0.621400 | 19.680965 |
| CS | -15.805438 | 0.277750 | 0.274000 | 2.352969 |
| F2 | -48.462443 | 0.077616 | 0.062200 | 9.673703 |
| H2CO | -22.923565 | 0.607758 | 0.596700 | 6.939081 |
| H2O | -17.259107 | 0.361874 | 0.371900 | -6.291285 |
| H2O2 | -33.225897 | 0.431740 | 0.429400 | 1.468151 |
| H2S | -11.395256 | 0.285833 | 0.292000 | -3.869862 |
| H3COH | -24.135671 | 0.819556 | 0.818700 | 0.537234 |
| H3CSH | -18.282185 | 0.753880 | 0.757000 | -1.957882 |
| HCl | -15.608648 | 0.167917 | 0.171000 | -1.934630 |
| HCN | -16.215047 | 0.507435 | 0.496900 | 6.610525 |
| HCO | -22.275088 | 0.459436 | 0.444700 | 9.246837 |
| HF | -24.910577 | 0.218010 | 0.226100 | -5.076654 |
| HOCl | -31.610886 | 0.273230 | 0.264700 | 5.352862 |
| Li2 | -0.427563 | 0.029470 | 0.038900 | -5.917275 |
| LiF | -24.614436 | 0.222976 | 0.222000 | 0.612559 |
| LiH | -0.785150 | 0.085949 | 0.092430 | -4.066948 |
| N2 | -19.950249 | 0.372482 | 0.364600 | 4.946099 |
| N2H4 | -22.272004 | 0.693620 | 0.699600 | -3.752678 |
| Na2 | -0.390791 | 0.021369 | 0.026800 | -3.408245 |
| NaCl | -15.280424 | 0.155136 | 0.157400 | -1.420803 |
| NH | -10.421403 | 0.132365 | 0.133500 | -0.712094 |
| NH2 | -11.077264 | 0.288072 | 0.290400 | -1.460914 |
| NH3 | -11.756540 | 0.467194 | 0.475500 | -5.212386 |
| NO | -25.946883 | 0.261075 | 0.244500 | 10.400909 |
| O2 | -32.009793 | 0.215944 | 0.192400 | 14.774394 |
| OH | -16.564845 | 0.167766 | 0.170200 | -1.527230 |
| P2 | -13.105693 | 0.179947 | 0.186000 | -3.798549 |
| PH2 | -7.702278 | 0.239097 | 0.244000 | -3.076867 |
| PH3 | -8.338613 | 0.375277 | 0.389000 | -8.611482 |
| S2 | -20.394469 | 0.176240 | 0.164000 | 7.680452 |
| Si2 | -7.637127 | 0.115571 | 0.121000 | -3.407024 |
| Si2H6 | -11.353425 | 0.830944 | 0.849000 | -11.330617 |
| SiH2_1A1 | -4.996184 | 0.235097 | 0.243000 | -4.959125 |
| SiH2_3B1 | -4.969663 | 0.208577 | 0.210000 | -0.893204 |
| SiH3 | -5.615196 | 0.353955 | 0.363000 | -5.675996 |
| SiH4 | -6.263611 | 0.502216 | 0.515000 | -8.022127 |
| SiO | -19.970255 | 0.312553 | 0.306700 | 3.672653 |
| SO2 | -42.350198 | 0.447235 | 0.414400 | 20.603995 |
| SO | -26.225825 | 0.219786 | 0.200700 | 11.976514 |
|---------+------------+----------+----------+------------|
| | | | MAD | 5.48 |
#+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
2020-06-13 00:46:12 +02:00
| | Total E | | Delta E | | Reference | Error | |
| | Hartree | | Hartree | | Hartree | kcal/mol | |
|---------+------------+----------+----------+----------+-----------+-----------+----------|
| Be | -1.002938 | 0.000039 | 0.000000 | 0.000055 | | | |
| C | -5.417876 | 0.000075 | 0.000000 | 0.000106 | | | |
| Cl | -14.944556 | 0.000140 | 0.000000 | 0.000199 | | | |
| F | -24.189626 | 0.000167 | 0.000000 | 0.000237 | | | |
| H | -0.500003 | 0.000003 | 0.000000 | 0.000004 | | | |
| Li | -0.196353 | 0.000001 | 0.000000 | 0.000001 | | | |
| N | -9.789256 | 0.000069 | 0.000000 | 0.000098 | | | |
| Na | -0.182093 | 0.000011 | 0.000000 | 0.000016 | | | |
| O | -15.892887 | 0.000052 | 0.000000 | 0.000074 | | | |
| P | -6.464934 | 0.000111 | 0.000000 | 0.000157 | | | |
| S | -10.112105 | 0.000039 | 0.000000 | 0.000056 | | | |
| Si | -3.760396 | 0.000027 | 0.000000 | 0.000039 | | | |
|---------+------------+----------+----------+----------+-----------+-----------+----------|
| BeH | -1.589059 | 0.000072 | 0.086118 | 0.000082 | 0.079400 | 4.215448 | 0.051571 |
| C2H2 | -12.494091 | 0.000117 | 0.658333 | 0.000190 | 0.642400 | 9.997862 | 0.119078 |
| C2H4 | -13.746601 | 0.000181 | 0.910837 | 0.000235 | 0.899000 | 7.427667 | 0.147410 |
| C2H6 | -14.986311 | 0.000323 | 1.150541 | 0.000356 | 1.136900 | 8.559772 | 0.223334 |
| CH2_1A1 | -6.707476 | 0.000171 | 0.289594 | 0.000187 | 0.288900 | 0.435632 | 0.117236 |
| CH2_3B1 | -6.727407 | 0.000155 | 0.309525 | 0.000172 | 0.304100 | 3.404335 | 0.108012 |
| CH3 | -7.414577 | 0.000228 | 0.496692 | 0.000240 | 0.490800 | 3.697052 | 0.150812 |
| CH3Cl | -22.499493 | 0.000431 | 0.637051 | 0.000459 | 0.631000 | 3.797375 | 0.288136 |
| CH4 | -8.095278 | 0.000370 | 0.677390 | 0.000377 | 0.670300 | 4.449199 | 0.236721 |
| CH | -6.051364 | 0.000138 | 0.133485 | 0.000157 | 0.133900 | -0.260635 | 0.098622 |
| Cl2 | -29.984598 | 0.000373 | 0.095485 | 0.000467 | 0.094000 | 0.932063 | 0.292734 |
| ClF | -39.231612 | 0.000339 | 0.097430 | 0.000403 | 0.100100 | -1.675158 | 0.253047 |
| ClO | -30.939375 | 0.000253 | 0.101932 | 0.000294 | 0.104700 | -1.736998 | 0.184625 |
| CN | -15.495774 | 0.000580 | 0.288642 | 0.000588 | 0.288800 | -0.099272 | 0.369232 |
| CO | -21.728158 | 0.000517 | 0.417395 | 0.000525 | 0.413700 | 2.318495 | 0.329371 |
| CO2 | -37.832935 | 0.000818 | 0.629285 | 0.000828 | 0.621400 | 4.947609 | 0.519360 |
| CS | -15.804483 | 0.000424 | 0.274501 | 0.000433 | 0.274000 | 0.314488 | 0.271590 |
| F2 | -48.430097 | 0.000224 | 0.050846 | 0.000403 | 0.062200 | -7.125030 | 0.252866 |
| H2CO | -22.913163 | 0.000281 | 0.602393 | 0.000296 | 0.596700 | 3.572645 | 0.185497 |
| H2O | -17.257894 | 0.000247 | 0.365002 | 0.000253 | 0.371900 | -4.328755 | 0.158499 |
| H2O2 | -33.202749 | 0.000358 | 0.416969 | 0.000373 | 0.429400 | -7.800661 | 0.233981 |
| H2S | -11.402570 | 0.000078 | 0.290459 | 0.000088 | 0.292000 | -0.967113 | 0.055028 |
| H3COH | -24.133042 | 0.000486 | 0.822267 | 0.000495 | 0.818700 | 2.238148 | 0.310451 |
| H3CSH | -18.290270 | 0.000611 | 0.760277 | 0.000617 | 0.757000 | 2.056450 | 0.387332 |
| HCl | -15.615072 | 0.000064 | 0.170513 | 0.000154 | 0.171000 | -0.305878 | 0.096843 |
| HCN | -16.210974 | 0.000560 | 0.503839 | 0.000569 | 0.496900 | 4.354451 | 0.356994 |
| HCO | -22.257793 | 0.000227 | 0.447026 | 0.000244 | 0.444700 | 1.459740 | 0.153371 |
| HF | -24.908978 | 0.000225 | 0.219349 | 0.000280 | 0.226100 | -4.236047 | 0.175771 |
| HOCl | -31.597675 | 0.000535 | 0.260229 | 0.000556 | 0.264700 | -2.805717 | 0.348806 |
| Li2 | -0.430271 | 0.000068 | 0.037564 | 0.000068 | 0.038900 | -0.838362 | 0.042777 |
| LiF | -24.609492 | 0.000101 | 0.223513 | 0.000195 | 0.222000 | 0.949174 | 0.122562 |
| LiH | -0.788002 | 0.000039 | 0.091645 | 0.000039 | 0.092430 | -0.492316 | 0.024461 |
| N2 | -19.938355 | 0.000398 | 0.359843 | 0.000421 | 0.364600 | -2.985240 | 0.264476 |
| N2H4 | -22.265279 | 0.000350 | 0.686756 | 0.000377 | 0.699600 | -8.059900 | 0.236267 |
| Na2 | -0.391199 | 0.000032 | 0.027012 | 0.000039 | 0.026800 | 0.133328 | 0.024282 |
| NaCl | -15.285533 | 0.000513 | 0.158884 | 0.000532 | 0.157400 | 0.930924 | 0.334005 |
| NH | -10.419028 | 0.000123 | 0.129769 | 0.000141 | 0.133500 | -2.341308 | 0.088359 |
| NH2 | -11.076950 | 0.000227 | 0.287688 | 0.000237 | 0.290400 | -1.701795 | 0.148942 |
| NH3 | -11.760248 | 0.000399 | 0.470983 | 0.000405 | 0.475500 | -2.834438 | 0.254124 |
| NO | -25.919163 | 0.000536 | 0.237020 | 0.000543 | 0.244500 | -4.693549 | 0.340530 |
| O2 | -31.973871 | 0.000687 | 0.188097 | 0.000695 | 0.192400 | -2.700261 | 0.435901 |
| OH | -16.560042 | 0.000126 | 0.167152 | 0.000136 | 0.170200 | -1.912559 | 0.085442 |
| P2 | -13.109553 | 0.000568 | 0.179686 | 0.000610 | 0.186000 | -3.962250 | 0.382525 |
| PH2 | -7.708833 | 0.000244 | 0.243894 | 0.000268 | 0.244000 | -0.066708 | 0.168278 |
| PH3 | -8.349334 | 0.000506 | 0.384392 | 0.000518 | 0.389000 | -2.891463 | 0.325190 |
| S2 | -20.388781 | 0.000236 | 0.164571 | 0.000249 | 0.164000 | 0.358163 | 0.156037 |
| Si2 | -7.638372 | 0.000473 | 0.117580 | 0.000476 | 0.121000 | -2.146359 | 0.298922 |
| Si2H6 | -11.378770 | 0.000467 | 0.857960 | 0.000470 | 0.849000 | 5.622696 | 0.295226 |
| SiH2_1A1 | -5.006050 | 0.000247 | 0.245648 | 0.000248 | 0.243000 | 1.661813 | 0.155917 |
| SiH2_3B1 | -4.974397 | 0.000267 | 0.213995 | 0.000268 | 0.210000 | 2.506722 | 0.168150 |
| SiH3 | -5.626385 | 0.000121 | 0.365980 | 0.000124 | 0.363000 | 1.870270 | 0.077904 |
| SiH4 | -6.281099 | 0.000478 | 0.520692 | 0.000479 | 0.515000 | 3.571494 | 0.300315 |
| SiO | -19.961401 | 0.000239 | 0.308118 | 0.000246 | 0.306700 | 0.889539 | 0.154490 |
| SO2 | -42.317283 | 0.000835 | 0.419404 | 0.000843 | 0.414400 | 3.139903 | 0.528705 |
| SO | -26.206785 | 0.000297 | 0.201793 | 0.000304 | 0.200700 | 0.685633 | 0.191019 |
|---------+------------+----------+----------+----------+-----------+-----------+----------|
| | | | | | | 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
*** DONE $\mu=1/2$
**** CIPSI
***** Table
#+NAME: qz-cipsi-0.50
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.999244 | | | |
| C | -5.426998 | | | |
| Cl | -14.947964 | | | |
| F | -24.217393 | | | |
| H | -0.503289 | | | |
| Li | -0.196938 | | | |
| N | -9.803449 | | | |
| Na | -0.182546 | | | |
| O | -15.916012 | | | |
| P | -6.465937 | | | |
| S | -10.113623 | | | |
| Si | -3.760405 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.588237 | 0.085704 | 0.079400 | 3.955757 |
| C2H2 | -12.494691 | 0.634115 | 0.642400 | -5.198991 |
| C2H4 | -13.748208 | 0.881053 | 0.899000 | -11.261902 |
| C2H6 | -14.988175 | 1.114441 | 1.136900 | -14.093331 |
| CH2_1A1 | -6.706420 | 0.272842 | 0.288900 | -10.076400 |
| CH2_3B1 | -6.733935 | 0.300358 | 0.304100 | -2.348100 |
| CH3 | -7.417628 | 0.480761 | 0.490800 | -6.299356 |
| CH3Cl | -22.501861 | 0.617031 | 0.631000 | -8.765633 |
| CH4 | -8.093577 | 0.653421 | 0.670300 | -10.591717 |
| CH | -6.056113 | 0.125825 | 0.133900 | -5.067187 |
| Cl2 | -29.991909 | 0.095982 | 0.094000 | 1.243454 |
| ClF | -39.267335 | 0.101978 | 0.100100 | 1.178535 |
| ClO | -30.969026 | 0.105051 | 0.104700 | 0.220009 |
| CN | -15.503961 | 0.273514 | 0.288800 | -9.592282 |
| CO | -21.750950 | 0.407940 | 0.413700 | -3.614443 |
| CO2 | -37.881120 | 0.622099 | 0.621400 | 0.438449 |
| CS | -15.804719 | 0.264098 | 0.274000 | -6.213870 |
| F2 | -48.491509 | 0.056722 | 0.062200 | -3.437436 |
| H2CO | -22.936125 | 0.586536 | 0.596700 | -6.378001 |
| H2O | -17.275666 | 0.353076 | 0.371900 | -11.812535 |
| H2O2 | -33.245714 | 0.407112 | 0.429400 | -13.985917 |
| H2S | -11.399974 | 0.279772 | 0.292000 | -7.673428 |
| H3COH | -24.155854 | 0.799686 | 0.818700 | -11.931540 |
| H3CSH | -18.290088 | 0.736309 | 0.757000 | -12.983950 |
| HCl | -15.615378 | 0.164125 | 0.171000 | -4.314148 |
| HCN | -16.220032 | 0.486295 | 0.496900 | -6.654462 |
| HCO | -22.285095 | 0.438795 | 0.444700 | -3.705432 |
| HF | -24.934444 | 0.213761 | 0.226100 | -7.742622 |
| HOCl | -31.623491 | 0.256226 | 0.264700 | -5.317269 |
| Li2 | -0.429619 | 0.035744 | 0.038900 | -1.980329 |
| LiF | -24.637272 | 0.222941 | 0.222000 | 0.590569 |
| LiH | -0.786895 | 0.086668 | 0.092430 | -3.615549 |
| N2 | -19.957050 | 0.350153 | 0.364600 | -9.065931 |
| N2H4 | -22.287467 | 0.667412 | 0.699600 | -20.198424 |
| Na2 | -0.390409 | 0.025317 | 0.026800 | -0.930611 |
| NaCl | -15.286774 | 0.156265 | 0.157400 | -0.712297 |
| NH | -10.433384 | 0.126646 | 0.133500 | -4.300974 |
| NH2 | -11.088118 | 0.278091 | 0.290400 | -7.724329 |
| NH3 | -11.767631 | 0.454313 | 0.475500 | -13.294809 |
| NO | -25.958343 | 0.238883 | 0.244500 | -3.524805 |
| O2 | -32.025095 | 0.193072 | 0.192400 | 0.421444 |
| OH | -16.582297 | 0.162996 | 0.170200 | -4.520629 |
| P2 | -13.103741 | 0.171867 | 0.186000 | -8.868503 |
| PH2 | -7.705763 | 0.233247 | 0.244000 | -6.747395 |
| PH3 | -8.343094 | 0.367289 | 0.389000 | -13.623870 |
| S2 | -20.394250 | 0.167004 | 0.164000 | 1.884880 |
| Si2 | -7.634801 | 0.113992 | 0.121000 | -4.397388 |
| Si2H6 | -11.366159 | 0.825613 | 0.849000 | -14.675632 |
| SiH2_1A1 | -4.998740 | 0.231756 | 0.243000 | -7.055508 |
| SiH2_3B1 | -4.973700 | 0.206717 | 0.210000 | -2.060386 |
| SiH3 | -5.622160 | 0.351887 | 0.363000 | -6.973443 |
| SiH4 | -6.273254 | 0.499691 | 0.515000 | -9.606554 |
| SiO | -19.977172 | 0.300756 | 0.306700 | -3.730222 |
| SO2 | -42.361600 | 0.415953 | 0.414400 | 0.974710 |
| SO | -26.233230 | 0.203595 | 0.200700 | 1.816878 |
|---------+------------+----------+----------+------------|
| | | | MAD | 6.35 |
#+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
| | Total E | | Delta E | | Reference | Error | |
| | Hartree | | Hartree | | Hartree | kcal/mol | |
|---------+------------+----------+----------+----------+-----------+-----------+----------|
| Be | -1.008936 | 0.000023 | 0.000000 | 0.000033 | | | |
| C | -5.423260 | 0.000076 | 0.000000 | 0.000107 | | | |
| Cl | -14.954148 | 0.000202 | 0.000000 | 0.000286 | | | |
| F | -24.191477 | 0.000252 | 0.000000 | 0.000356 | | | |
| H | -0.500003 | 0.000003 | 0.000000 | 0.000004 | | | |
| Li | -0.196353 | 0.000001 | 0.000000 | 0.000001 | | | |
| N | -9.791893 | 0.000090 | 0.000000 | 0.000127 | | | |
| Na | -0.182093 | 0.000011 | 0.000000 | 0.000016 | | | |
| O | -15.894937 | 0.000166 | 0.000000 | 0.000235 | | | |
| P | -6.470693 | 0.000131 | 0.000000 | 0.000185 | | | |
| S | -10.120612 | 0.000159 | 0.000000 | 0.000225 | | | |
| Si | -3.764505 | 0.000087 | 0.000000 | 0.000123 | | | |
|---------+------------+----------+----------+----------+-----------+-----------+----------|
| BeH | -1.591076 | 0.000014 | 0.082138 | 0.000027 | 0.079400 | 1.717998 | 0.017147 |
| C2H2 | -12.498281 | 0.000132 | 0.651757 | 0.000201 | 0.642400 | 5.871354 | 0.126046 |
| C2H4 | -13.750918 | 0.000161 | 0.904388 | 0.000221 | 0.899000 | 3.380793 | 0.138658 |
| C2H6 | -14.988213 | 0.000510 | 1.141676 | 0.000532 | 1.136900 | 2.997250 | 0.333909 |
| CH2_1A1 | -6.713371 | 0.000052 | 0.290105 | 0.000092 | 0.288900 | 0.756312 | 0.057541 |
| CH2_3B1 | -6.729564 | 0.000048 | 0.306299 | 0.000090 | 0.304100 | 1.379802 | 0.056494 |
| CH3 | -7.416224 | 0.000080 | 0.492956 | 0.000111 | 0.490800 | 1.352668 | 0.069349 |
| CH3Cl | -22.507086 | 0.000639 | 0.629669 | 0.000675 | 0.631000 | -0.835019 | 0.423506 |
| CH4 | -8.094495 | 0.000511 | 0.671224 | 0.000517 | 0.670300 | 0.579631 | 0.324427 |
| CH | -6.057662 | 0.000209 | 0.134400 | 0.000222 | 0.133900 | 0.313648 | 0.139280 |
| Cl2 | -30.003285 | 0.000697 | 0.094989 | 0.000806 | 0.094000 | 0.620667 | 0.505577 |
| ClF | -39.242135 | 0.000505 | 0.096510 | 0.000599 | 0.100100 | -2.252912 | 0.376015 |
| ClO | -30.951000 | 0.000517 | 0.101915 | 0.000580 | 0.104700 | -1.747928 | 0.363737 |
| CN | -15.503381 | 0.001043 | 0.288228 | 0.001049 | 0.288800 | -0.358890 | 0.658412 |
| CO | -21.735123 | 0.000184 | 0.416926 | 0.000259 | 0.413700 | 2.024133 | 0.162516 |
| CO2 | -37.840680 | 0.000532 | 0.627546 | 0.000632 | 0.621400 | 3.856748 | 0.396313 |
| CS | -15.817930 | 0.000160 | 0.274059 | 0.000238 | 0.274000 | 0.036753 | 0.149415 |
| F2 | -48.435978 | 0.000535 | 0.053024 | 0.000735 | 0.062200 | -5.758056 | 0.461165 |
| H2CO | -22.917290 | 0.000421 | 0.599087 | 0.000459 | 0.596700 | 1.497898 | 0.288045 |
| H2O | -17.259667 | 0.000126 | 0.364724 | 0.000209 | 0.371900 | -4.502851 | 0.130863 |
| H2O2 | -33.208496 | 0.001298 | 0.418616 | 0.001339 | 0.429400 | -6.767230 | 0.840434 |
| H2S | -11.410768 | 0.000106 | 0.290151 | 0.000191 | 0.292000 | -1.160352 | 0.120076 |
| H3COH | -24.140019 | 0.000912 | 0.821810 | 0.000930 | 0.818700 | 1.951836 | 0.583651 |
| H3CSH | -18.294070 | 0.000783 | 0.750187 | 0.000803 | 0.757000 | -4.274967 | 0.503869 |
| HCl | -15.624439 | 0.000606 | 0.170288 | 0.000639 | 0.171000 | -0.446721 | 0.400937 |
| HCN | -16.212033 | 0.001145 | 0.496877 | 0.001151 | 0.496900 | -0.014286 | 0.722279 |
| HCO | -22.263218 | 0.000376 | 0.445018 | 0.000418 | 0.444700 | 0.199498 | 0.262080 |
| HF | -24.913752 | 0.001045 | 0.222272 | 0.001075 | 0.226100 | -2.402033 | 0.674472 |
| HOCl | -31.609230 | 0.000708 | 0.260142 | 0.000755 | 0.264700 | -2.860417 | 0.473654 |
| Li2 | -0.431518 | 0.000011 | 0.038811 | 0.000011 | 0.038900 | -0.055827 | 0.006934 |
| LiF | -24.610026 | 0.000241 | 0.222196 | 0.000349 | 0.222000 | 0.122718 | 0.218790 |
| LiH | -0.788462 | 0.000043 | 0.092105 | 0.000043 | 0.092430 | -0.203712 | 0.026844 |
| N2 | -19.944826 | 0.000176 | 0.361039 | 0.000251 | 0.364600 | -2.234271 | 0.157774 |
| N2H4 | -22.269712 | 0.000946 | 0.685914 | 0.000963 | 0.699600 | -8.587967 | 0.604160 |
| Na2 | -0.391144 | 0.000023 | 0.026958 | 0.000032 | 0.026800 | 0.099104 | 0.020049 |
| NaCl | -15.295092 | 0.000675 | 0.158851 | 0.000705 | 0.157400 | 0.910275 | 0.442149 |
| NH | -10.421923 | 0.000057 | 0.130027 | 0.000107 | 0.133500 | -2.179318 | 0.066882 |
| NH2 | -11.078903 | 0.000085 | 0.287005 | 0.000124 | 0.290400 | -2.130600 | 0.077538 |
| NH3 | -11.761894 | 0.000080 | 0.469992 | 0.000121 | 0.475500 | -3.456112 | 0.075924 |
| NO | -25.926130 | 0.000479 | 0.239300 | 0.000515 | 0.244500 | -3.263265 | 0.323094 |
| O2 | -31.979063 | 0.000287 | 0.189188 | 0.000439 | 0.192400 | -2.015337 | 0.275350 |
| OH | -16.562182 | 0.000069 | 0.167242 | 0.000180 | 0.170200 | -1.856087 | 0.112682 |
| P2 | -13.123155 | 0.000242 | 0.181769 | 0.000356 | 0.186000 | -2.654890 | 0.223554 |
| PH2 | -7.713700 | 0.000299 | 0.243002 | 0.000326 | 0.244000 | -0.626468 | 0.204874 |
| PH3 | -8.354123 | 0.000150 | 0.383421 | 0.000199 | 0.389000 | -3.500612 | 0.125123 |
| S2 | -20.405199 | 0.000543 | 0.163976 | 0.000630 | 0.164000 | -0.015168 | 0.395217 |
| Si2 | -7.645684 | 0.000467 | 0.116674 | 0.000498 | 0.121000 | -2.714528 | 0.312416 |
| Si2H6 | -11.385204 | 0.000628 | 0.856177 | 0.000652 | 0.849000 | 4.503695 | 0.409268 |
| SiH2_1A1 | -5.010329 | 0.000061 | 0.245818 | 0.000106 | 0.243000 | 1.768226 | 0.066760 |
| SiH2_3B1 | -4.978005 | 0.000055 | 0.213495 | 0.000103 | 0.210000 | 2.192943 | 0.064684 |
| SiH3 | -5.629676 | 0.000090 | 0.365163 | 0.000126 | 0.363000 | 1.357086 | 0.078799 |
| SiH4 | -6.284045 | 0.000114 | 0.519529 | 0.000144 | 0.515000 | 2.841690 | 0.090184 |
| SiO | -19.967776 | 0.000424 | 0.308334 | 0.000463 | 0.306700 | 1.025334 | 0.290557 |
| SO2 | -42.325839 | 0.000976 | 0.415353 | 0.001043 | 0.414400 | 0.597851 | 0.654674 |
| SO | -26.217414 | 0.000482 | 0.201865 | 0.000534 | 0.200700 | 0.731279 | 0.334908 |
|---------+------------+----------+----------+----------+-----------+-----------+----------|
| | | | | | | 2.06 | 0.35 |
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8= '(org-sbe "maderrformula" (data @5$8..@>>$8) )
***** MAD = 2.06 +/- 0.35
** 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']:
for mu in ['1.00', 'inf']:
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
2020-06-13 00:46:12 +02:00
#+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
: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
#+end_example
2020-06-12 00:57:41 +02:00
#+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_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
def print_data(x,basis,method,mu):
if mu is None:
mu = ""
if len(x[0]) == 5:
for line in x[2:]:
if line[0] != "":
line = [ line[0], line[1], "", line[2], ""]
line = ",".join([str(x) for x in line[:5]])
print (f"{basis},{method},{mu},{line}")
else:
for line in x[2:]:
if line[0] != "":
line = ",".join([str(x) for x in line[:5]])
print (f"{basis},{method},{mu},{line}")
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"),
(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_cipsi_100,"cc-pVDZ","CIPSI","1.00"),
(dz_cipsi_inf,"cc-pVDZ","CIPSI","inf"),
(dz_dmc_100,"cc-pVDZ","DMC","1.00"),
(dz_dmc_inf,"cc-pVDZ","DMC","inf"),
(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"),
(qz_dmc_050,"cc-pVQZ","DMC","0.50")
]
print("# Basis,Method,Mu,Molecule,TotalEnergy,TotalEnergyErr,AtomizationEnergy,AtomizationEnergyErr")
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 ]]
** RUNNING
- DZ FCI DMC
2020-06-15 11:49:40 +02:00
** TODO Temps CPU pour DMC
2020-06-12 00:57:41 +02:00
* Trash :ARCHIVE:
** 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
2020-06-08 01:23:18 +02:00
