scemama/RSDFT-CIPSI-QMC
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6f080ee388
RSDFT-CIPSI-QMC/Data/RSDFT-CIPSI.org
Anthony Scemama 6f080ee388 Overlap
2020-07-18 01:36:59 +02:00

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RSDFT-CIPSI

Geometries are given in Angstrom. Basis sets and pseudopotentials are given in GAMESS(US) format. $$ \mu_i \approx \frac{1}{2} \frac{1.5^{i}}{1.5^3} $$

H2O

Reference atomization energy : 0.371900 au

XYZ file

Same Geometry as in doi:10.1063/1.4947093

3
Water from doi:10.1063/1.4947093
O       0.                     0.   0.
H      -0.756950272703377558   0.  -0.585882234512562827
H       0.756950272703377558   0.  -0.585882234512562827

Nuclear repulsion energy : 6.983610526929691

Pseudopotential 

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

DONE cc-pVDZ-BFD

CLOSED: [2020-04-28 Tue 15:38]

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

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

24 AOs, 23 MOs

HF energy:

H2O -16.94804007785208
H -0.4990452313322324
O -15.70594174131179

CCSD(T) dissociation energy: 0.333219 au

CIPSI with natural orbitals

#+NAME:h2o-dz-bfd

H2O H O
$\mu$ Ndet E(CIPSI) Ndet E(CIPSI) Ndet 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 
  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+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"

/scemama/RSDFT-CIPSI-QMC/media/commit/6f080ee388bcc86f7a79b71603e1cf103cabde3a/Data/h2o-dz-bfd.png

QMC

#+NAME:h2o-dz-bfd-qmc

H2O H O
$\mu$ Ndet E(DMC) Error Ndet E(DMC) Error Ndet 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 
  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"

/scemama/RSDFT-CIPSI-QMC/media/commit/6f080ee388bcc86f7a79b71603e1cf103cabde3a/Data/h2o-dz-bfd-qmc.png

ECMD

#+NAME:h2o-dz-bfd-ecmd

H2O H O
$\mu$ Ndet E(CIPSI) Ndet E(CIPSI) Ndet 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 
  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"

/scemama/RSDFT-CIPSI-QMC/media/commit/6f080ee388bcc86f7a79b71603e1cf103cabde3a/Data/h2o-dz-bfd-ecmd.png

DONE cc-pVTZ-BFD 

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 

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

62 AOs, 55 MOs

HF energy:

H2O -16.95323238971265
H -0.4990429174703885
O -15.70800126366209

CCSD(T) dissociation energy: 0.359559 au

CIPSI with natural orbitals

H2O H O
$\mu$ Ndet E(CIPSI) Ndet E(CIPSI) Ndet 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 
  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+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"

/scemama/RSDFT-CIPSI-QMC/media/commit/6f080ee388bcc86f7a79b71603e1cf103cabde3a/Data/h2o-tz-bfd.png

QMC

#+NAME:h2o-tz-bfd-qmc

H2O H O
$\mu$ Ndet E(DMC) Error Ndet E(DMC) Error Ndet E(DMC) Error E_atomization
1.e-6 23 -17.2567442368 0.0000674814 1 -0.4999898051 0.0000065175 32 -15.8930902787 0.0000578329 0.36367435 8.9349534e-5
0.20 23 -17.2567293499 0.0000806448 1 -0.5000210771 0.0000097491 18 -15.8930200016 0.0000473829 0.36366719 9.4545295e-5
0.30 219 -17.2537172349 0.0005108024 1 -0.4999868887 0.0000149003 22 -15.8928444962 0.0000484284 0.36089896 5.1352550e-4
0.50 1699 -17.2577489156 0.0001590032 1 -0.4999987389 0.0000138110 95 -15.8933526777 0.0001305214 0.36439876 2.0663819e-4
0.75 13362 -17.2583975528 0.0002828675 1 -0.5000191125 0.0000109315 431 -15.8962312871 0.0000796553 0.36212804 2.9427536e-4
1.00 25673 -17.2609826285 0.0002158278 1 -0.4999862089 0.0000119766 571 -15.8985297947 0.0000845907 0.36248042 2.3243086e-4
1.75 207475 -17.2635480054 0.0001864936 1 -0.4999666515 0.0000131903 1064 -15.9030314207 0.0000811325 0.36058328 2.0423103e-4
2.50 858123 -17.2643468817 0.0003484087 1 -0.4999801617 0.0000094324 1879 -15.9044556541 0.0000797733 0.35993090 3.5767351e-4
3.80 1621513 -17.2636697373 0.0002950991 1 -0.5000085861 0.0000085475 1846 -15.9046408769 0.0000732723 0.35901169 3.0429990e-4
5.70 1629655 -17.2631675892 0.0003358884 1 -0.5000055184 0.0000147803 1944 -15.9042738928 0.0000731262 0.35888266 3.4439131e-4
8.50 1643301 -17.2632963114 0.0003799317 1 -0.5000010336 0.0000123807 1943 -15.9044520693 0.0000761691 0.35884217 3.8788709e-4
inf 1631982 -17.2638832283 0.0002702253 1 -0.4999916320 0.0000135918 15699 -15.9039263267 0.0000874602 0.35997364 2.8467609e-4 
  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"

/scemama/RSDFT-CIPSI-QMC/media/commit/6f080ee388bcc86f7a79b71603e1cf103cabde3a/Data/h2o-tz-bfd-qmc.png

ECMD

#+NAME:h2o-tz-bfd-ecmd

H2O H O
$\mu$ Ndet E(CIPSI) Ndet E(CIPSI) Ndet 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 
 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+17.23217115) 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"

/scemama/RSDFT-CIPSI-QMC/media/commit/6f080ee388bcc86f7a79b71603e1cf103cabde3a/Data/h2o-tz-bfd-ecmd.png

Analyzis of coefficients

TODO cc-pVQZ-BFD 

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

139 AOs, 114 MOs

HF energy:

H2O -16.95323238971265
H -0.4999159485752356
O -15.70838239857190

CCSD(T) dissociation energy: ??? au

CIPSI with natural orbitals

#+NAME:h2o-qz-bfd

H2O H O
$\mu$ Ndet E(CIPSI) Ndet E(CIPSI) Ndet E(CIPSI) E_atomization
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
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 
  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+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"

/scemama/RSDFT-CIPSI-QMC/media/commit/6f080ee388bcc86f7a79b71603e1cf103cabde3a/Data/h2o-qz-bfd.png

G2

Determinant localization approximation

  1. Chem. Phys. 151, 134105 (2019); https://doi.org/10.1063/1.5119729

Unrestricted DFT / CCSD(T)

Python functions to compute MAD

pVDZ, BFD

CCSD(T)

Table
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
CH -6.030335 0.122048 0.133900 -7.437258
CH2_1A1 -6.673470 0.266138 0.288900 -14.283148
CH2_3B1 -6.693049 0.285717 0.304100 -11.535254
CH3 -7.368024 0.461647 0.490800 -18.293738
CH3Cl -22.364720 0.584048 0.631000 -29.462716
CH4 -8.039741 0.634319 0.670300 -22.578590
CN -15.416198 0.246642 0.288800 -26.454701
CO -21.619072 0.380002 0.413700 -21.146121
CO2 -37.626356 0.557457 0.621400 -40.124644
CS -15.713978 0.240840 0.274000 -20.808005
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
F2 -48.218609 0.033557 0.062200 -17.973728
H2CO -22.786343 0.549183 0.596700 -29.817652
H2O -17.163976 0.336057 0.371900 -22.492118
H2O2 -33.026612 0.368864 0.429400 -37.986866
H2S -11.327615 0.265628 0.292000 -16.548623
H3COH -23.990033 0.754781 0.818700 -40.109587
H3CSH -18.166535 0.697217 0.757000 -37.514699
HCN -16.115311 0.446710 0.496900 -31.494849
HCO -22.141199 0.403084 0.444700 -26.114492
HCl -15.530195 0.156855 0.171000 -8.875933
HF -24.793702 0.202131 0.226100 -15.040593
HOCl -31.422422 0.219254 0.264700 -28.517956
Li2 -0.429057 0.037834 0.038900 -0.668695
LiF -24.482639 0.194502 0.222000 -17.255080
LiH -0.779499 0.084842 0.092430 -4.761288
N2 -19.833528 0.312898 0.364600 -32.443585
N2H4 -22.127370 0.610560 0.699600 -55.873786
NH -10.374527 0.115167 0.133500 -11.504213
NH2 -11.016404 0.257998 0.290400 -20.332426
NH3 -11.685797 0.428347 0.475500 -29.589211
NO -25.791744 0.201600 0.244500 -26.919908
Na2 -0.381541 0.033088 0.026800 3.945542
NaCl -15.184335 0.135814 0.157400 -13.545436
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
SO -26.046383 0.152658 0.200700 -30.147059
SO2 -42.025286 0.301732 0.414400 -70.700256
Si2 -7.590140 0.095390 0.121000 -16.070463
Si2H6 -11.269121 0.780099 0.849000 -43.236122
SiH2_1A1 -4.967724 0.222259 0.243000 -13.015374
SiH2_3B1 -4.938176 0.192711 0.210000 -10.849330
SiH3 -5.577455 0.332944 0.363000 -18.860405
SiH4 -6.222332 0.478776 0.515000 -22.730902
SiO -19.836053 0.258849 0.306700 -30.026860
MAD 24.100605454545455
MAD = 24.10

DFT

PBE
Table
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
CH -6.049219 0.133822 0.133900 -0.049116
CH2_1A1 -6.693746 0.280882 0.288900 -5.031326
CH2_3B1 -6.725160 0.312297 0.304100 5.143465
CH3 -7.403645 0.493315 0.490800 1.578365
CH3Cl -22.481075 0.628633 0.631000 -1.485142
CH4 -8.075706 0.667910 0.670300 -1.499859
CN -15.499625 0.296596 0.288800 4.891804
CO -21.720791 0.406126 0.413700 -4.752941
CO2 -37.836708 0.625309 0.621400 2.452746
CS -15.798388 0.269061 0.274000 -3.099051
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
F2 -48.441579 0.063973 0.062200 1.112590
H2CO -22.906450 0.596851 0.596700 0.094987
H2O -17.246569 0.354901 0.371900 -10.667006
H2O2 -33.201882 0.413480 0.429400 -9.989827
H2S -11.389498 0.283169 0.292000 -5.541528
H3COH -24.113873 0.809342 0.818700 -5.872374
H3CSH -18.268976 0.749784 0.757000 -4.528211
HCN -16.198534 0.498038 0.496900 0.713833
HCO -22.262019 0.449887 0.444700 3.254932
HCl -15.604804 0.165226 0.171000 -3.623105
HF -24.897525 0.211255 0.226100 -9.315258
HOCl -31.590694 0.254381 0.264700 -6.475113
Li2 -0.428519 0.027204 0.038900 -7.339044
LiF -24.593998 0.204537 0.222000 -10.958023
LiH -0.782770 0.084646 0.092430 -4.884499
N2 -19.930500 0.360302 0.364600 -2.697095
N2H4 -22.248305 0.688242 0.699600 -7.127549
NH -10.420288 0.137723 0.133500 2.649862
NH2 -11.071521 0.291489 0.290400 0.683363
NH3 -11.743856 0.466358 0.475500 -5.736732
NO -25.930965 0.249132 0.244500 2.906368
Na2 -0.388094 0.029199 0.026800 1.505153
NaCl -15.269819 0.148259 0.157400 -5.735881
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
SO -26.202316 0.194186 0.200700 -4.087746
SO2 -42.278179 0.373314 0.414400 -25.781815
Si2 -7.652895 0.123445 0.121000 1.533993
Si2H6 -11.328456 0.814207 0.849000 -21.832665
SiH2_1A1 -4.991833 0.232175 0.243000 -6.792524
SiH2_3B1 -4.967646 0.207988 0.210000 -1.262584
SiH3 -5.606754 0.349629 0.363000 -8.390186
SiH4 -6.248524 0.493933 0.515000 -13.219613
SiO -19.946833 0.285373 0.306700 -13.382961
5.02
MAD = 5.02
BLYP
Table
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
CH -6.039336 0.133992 0.133900 0.057494
CH2_1A1 -6.680512 0.280018 0.288900 -5.573735
CH2_3B1 -6.700676 0.300181 0.304100 -2.459253
CH3 -7.378027 0.482382 0.490800 -5.282205
CH3Cl -22.418187 0.605849 0.631000 -15.782783
CH4 -8.046184 0.655389 0.670300 -9.356578
CN -15.461499 0.280795 0.288800 -5.022934
CO -21.691791 0.389940 0.413700 -14.909668
CO2 -37.783235 0.589728 0.621400 -19.874348
CS -15.750022 0.254070 0.274000 -12.506389
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
F2 -48.439704 0.059855 0.062200 -1.471341
H2CO -22.868751 0.576600 0.596700 -12.612673
H2O -17.230950 0.348993 0.371900 -14.374084
H2O2 -33.174732 0.401119 0.429400 -17.746395
H2S -11.356030 0.279973 0.292000 -7.547210
H3COH -24.068207 0.785756 0.818700 -20.672837
H3CSH -18.202429 0.725877 0.757000 -19.530185
HCN -16.157678 0.481825 0.496900 -9.459961
HCO -22.227978 0.430977 0.444700 -8.611273
HCl -15.573480 0.161636 0.171000 -5.876015
HF -24.892357 0.207283 0.226100 -11.808019
HOCl -31.545554 0.242054 0.264700 -14.210349
Li2 -0.422799 0.030101 0.038900 -5.521584
LiF -24.592187 0.205913 0.222000 -10.094817
LiH -0.785101 0.093602 0.092430 0.735479
N2 -19.893203 0.352186 0.364600 -7.790038
N2H4 -22.195729 0.674112 0.699600 -15.994195
NH -10.404192 0.138533 0.133500 3.158563
NH2 -11.051687 0.290878 0.290400 0.300194
NH3 -11.718246 0.462287 0.475500 -8.291101
NO -25.900491 0.238326 0.244500 -3.874276
Na2 -0.382275 0.031458 0.026800 2.922856
NaCl -15.239428 0.147326 0.157400 -6.321734
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
SO -26.160130 0.182716 0.200700 -11.284931
SO2 -42.216285 0.347216 0.414400 -42.158747
Si2 -7.606253 0.115492 0.121000 -3.456402
Si2H6 -11.277898 0.816237 0.849000 -20.558971
SiH2_1A1 -4.974313 0.238632 0.243000 -2.740794
SiH2_3B1 -4.942689 0.207008 0.210000 -1.877254
SiH3 -5.584612 0.353781 0.363000 -5.784830
SiH4 -6.227515 0.501534 0.515000 -8.449969
SiO -19.919708 0.282671 0.306700 -15.078155
9.53
MAD = 9.53
PBE0
Table
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
CH -6.051735 0.131158 0.133900 -1.720354
CH2_1A1 -6.697562 0.277555 0.288900 -7.119041
CH2_3B1 -6.730766 0.310759 0.304100 4.178584
CH3 -7.410762 0.491324 0.490800 0.328793
CH3Cl -22.489249 0.621414 0.631000 -6.015040
CH4 -8.084052 0.665184 0.670300 -3.210638
CN -15.481772 0.269918 0.288800 -11.848704
CO -21.707474 0.388349 0.413700 -15.908271
CO2 -37.808272 0.591167 0.621400 -18.971563
CS -15.789677 0.252453 0.274000 -13.521048
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
F2 -48.413376 0.035084 0.062200 -17.015433
H2CO -22.896206 0.578219 0.596700 -11.597073
H2O -17.243034 0.346193 0.371900 -16.131389
H2O2 -33.181595 0.386774 0.429400 -26.748059
H2S -11.394289 0.279349 0.292000 -7.938658
H3COH -24.112980 0.796131 0.818700 -14.162344
H3CSH -18.277123 0.742176 0.757000 -9.302473
HCN -16.188403 0.477119 0.496900 -12.412831
HCO -22.247789 0.429232 0.444700 -9.706149
HCl -15.610641 0.162814 0.171000 -5.136966
HF -24.893575 0.204998 0.226100 -13.241447
HOCl -31.582495 0.236687 0.264700 -17.578181
Li2 -0.429515 0.027619 0.038900 -7.079069
LiF -24.584862 0.194768 0.222000 -17.088359
LiH -0.783495 0.083116 0.092430 -5.844810
N2 -19.915794 0.334378 0.364600 -18.964545
N2H4 -22.245726 0.666587 0.699600 -20.715792
NH -10.422715 0.132576 0.133500 -0.579621
NH2 -11.073067 0.283498 0.290400 -4.331116
NH3 -11.745934 0.456934 0.475500 -11.650536
NO -25.910568 0.221880 0.244500 -14.194094
Na2 -0.388297 0.029211 0.026800 1.512975
NaCl -15.275186 0.147246 0.157400 -6.371465
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
SO -26.187489 0.173431 0.200700 -17.111743
SO2 -42.244171 0.332133 0.414400 -51.623428
Si2 -7.648771 0.116482 0.121000 -2.835333
Si2H6 -11.344420 0.815547 0.849000 -20.992322
SiH2_1A1 -4.995147 0.230141 0.243000 -8.069434
SiH2_3B1 -4.972367 0.207361 0.210000 -1.655782
SiH3 -5.614139 0.349702 0.363000 -8.344468
SiH4 -6.258532 0.494664 0.515000 -12.760999
SiO -19.928931 0.264807 0.306700 -26.288172
11.20
MAD = 11.20
B3LYP
Table
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
CH -6.065520 0.133856 0.133900 -0.027889
CH2_1A1 -6.714134 0.282217 0.288900 -4.193516
CH2_3B1 -6.735275 0.303358 0.304100 -0.465871
CH3 -7.419748 0.487578 0.490800 -2.021549
CH3Cl -22.501275 0.611009 0.631000 -12.544429
CH4 -8.095463 0.663040 0.670300 -4.555422
CN -15.494947 0.264379 0.288800 -15.324218
CO -21.734424 0.382804 0.413700 -19.387516
CO2 -37.847080 0.575252 0.621400 -28.958440
CS -15.797931 0.246354 0.274000 -17.348432
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
F2 -48.486531 0.041533 0.062200 -12.968601
H2CO -22.924738 0.572612 0.596700 -15.115297
H2O -17.269507 0.348793 0.371900 -14.499605
H2O2 -33.231658 0.390736 0.429400 -24.261910
H2S -11.402655 0.281985 0.292000 -6.284520
H3COH -24.142533 0.789903 0.818700 -18.070330
H3CSH -18.285654 0.733067 0.757000 -15.018499
HCN -16.204026 0.473206 0.496900 -14.868506
HCO -22.274671 0.422798 0.444700 -13.743833
HCl -15.620958 0.162609 0.171000 -5.265529
HF -24.929058 0.206307 0.226100 -12.420602
HOCl -31.613929 0.235372 0.264700 -18.403511
Li2 -0.432168 0.031385 0.038900 -4.716027
LiF -24.624234 0.201344 0.222000 -12.962157
LiH -0.794310 0.093666 0.092430 0.775841
N2 -19.935745 0.337433 0.364600 -17.047592
N2H4 -22.269483 0.670161 0.699600 -18.473055
NH -10.435276 0.135868 0.133500 1.485985
NH2 -11.088339 0.288679 0.290400 -1.080166
NH3 -11.762250 0.462337 0.475500 -8.259916
NO -25.941999 0.222635 0.244500 -13.720627
Na2 -0.390663 0.032439 0.026800 3.538531
NaCl -15.286310 0.149102 0.157400 -5.207230
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
SO -26.211855 0.171481 0.200700 -18.335010
SO2 -42.286626 0.326044 0.414400 -55.444250
Si2 -7.645154 0.112706 0.121000 -5.204294
Si2H6 -11.364090 0.830127 0.849000 -11.842896
SiH2_1A1 -5.007363 0.240635 0.243000 -1.484352
SiH2_3B1 -4.976415 0.209686 0.210000 -0.196828
SiH3 -5.625722 0.358740 0.363000 -2.673003
SiH4 -6.276243 0.509010 0.515000 -3.759095
SiO -19.957807 0.271375 0.306700 -22.166550
11.27
MAD = 11.27

$\mu=0$

CIPSI
Table
e_cal ae_cal ae_nr ae_diff Ndet
Hartree Hartree Hartree kcal/mol
Be -0.993248 7
C -5.415055 6
Cl -14.939962 37
F -24.186526 39
H -0.497467 1
Li -0.200658 1
N -9.781514 9
Na -0.022632 1
O -15.892648 20
P -6.462366 5
S -10.108549 19
Si -3.762685 7
BeH -1.558892 0.068177 0.079400 -7.042813 7
C2H2 -12.471755 0.646709 0.642400 2.704245 7
C2H4 -13.725077 0.905097 0.899000 3.826163 5
C2H6 -14.956921 1.142007 1.136900 3.204438 5
CH -6.046751 0.134228 0.133900 0.205939 6
CH2_1A1 -6.693763 0.283774 0.288900 -3.216921 7
CH2_3B1 -6.717840 0.307850 0.304100 2.352985 6
CH3 -7.400854 0.493396 0.490800 1.629309 6
CH3Cl -22.481099 0.633680 0.631000 1.681825 5
CH4 -8.076189 0.671265 0.670300 0.605321 5
CN -15.442585 0.246016 0.288800 -26.847116 163
CO -21.720796 0.413093 0.413700 -0.381048 5
CO2 -37.836720 0.636369 0.621400 9.393025 5
CS -15.798392 0.274788 0.274000 0.494574 5
Cl2 -29.973622 0.093699 0.094000 -0.189045 5
ClF -39.225341 0.098854 0.100100 -0.782028 7
ClO -30.939725 0.107115 0.104700 1.515226 37
F2 -48.441597 0.068546 0.062200 3.982102 5
H2CO -22.906458 0.603820 0.596700 4.468077 5
H2O -17.246706 0.359123 0.371900 -8.017457 5
H2O2 -33.202083 0.421852 0.429400 -4.736392 5
H2S -11.389764 0.286281 0.292000 -3.588781 5
H3COH -24.114576 0.817003 0.818700 -1.064732 5
H3CSH -18.268126 0.754653 0.757000 -1.473010 5
HCN -16.198541 0.504504 0.496900 4.771874 5
HCO -22.259685 0.454514 0.444700 6.158611 5
HCl -15.604810 0.167381 0.171000 -2.271269 5
HF -24.897718 0.213725 0.226100 -7.765617 5
HOCl -31.590638 0.260560 0.264700 -2.597620 5
Li2 -0.428520 0.027205 0.038900 -7.338974 5
LiF -24.594032 0.206849 0.222000 -9.507551 5
LiH -0.782772 0.084647 0.092430 -4.883785 5
N2 -19.930508 0.367480 0.364600 1.807460 5
N2H4 -22.248736 0.695840 0.699600 -2.359744 5
NH -10.415376 0.136395 0.133500 1.816514 9
NH2 -11.068741 0.292293 0.290400 1.187657 7
NH3 -11.744362 0.470447 0.475500 -3.170923 5
NO -25.928710 0.254548 0.244500 6.305391 7
Na2 -0.388095 0.342830 0.026800 198.312096 5
NaCl -15.269817 0.307223 0.157400 94.015154 5
O2 -31.991062 0.205765 0.192400 8.386935 5
OH -16.556890 0.166774 0.170200 -2.149705 35
P2 -13.108145 0.183412 0.186000 -1.623726 5
PH2 -7.698618 0.241318 0.244000 -1.683255 7
PH3 -8.331879 0.377111 0.389000 -7.460633 5
S2 -20.387698 0.170601 0.164000 4.142107 5
SO -26.199468 0.198271 0.200700 -1.524245 5
SO2 -42.278211 0.384366 0.414400 -18.846905 5
Si2 -7.650866 0.125495 0.121000 2.820832 100
Si2H6 -11.327698 0.817524 0.849000 -19.751344 5
SiH2_1A1 -4.991820 0.234201 0.243000 -5.521651 5
SiH2_3B1 -4.962913 0.205294 0.210000 -2.953238 5
SiH3 -5.603913 0.348826 0.363000 -8.894184 5
SiH4 -6.249393 0.496839 0.515000 -11.396495 5
SiO -19.946839 0.291505 0.306700 -9.534924 5
MAD 10.08
MAD = 10.08
QMC with Jastrow
Table
Total E Delta E Reference Error Ndet
Hartree Hartree Hartree kcal/mol
Be -0.998195 0.000084 0.000000 0.000119 7
C -5.416566 0.000150 0.000000 0.000213 6
Cl -14.941245 0.000447 0.000000 0.000632 37
F -24.189403 0.000284 0.000000 0.000401 39
H -0.500022 0.000016 0.000000 0.000023 1
Li -0.196328 0.000010 0.000000 0.000015 1
N -9.788652 0.000184 0.000000 0.000261 9
Na -0.182137 0.000007 0.000000 0.000009 1
O -15.893004 0.000249 0.000000 0.000351 20
P -6.462677 0.000178 0.000000 0.000251 5
S -10.109875 0.000259 0.000000 0.000367 19
Si -3.758652 0.000155 0.000000 0.000219 7
BeH -1.577113 0.000136 0.078896 0.000161 0.079400 -0.316081 0.101037 7
C2H2 -12.484306 0.000544 0.651129 0.000622 0.642400 5.477726 0.390311 7
C2H4 -13.738603 0.000925 0.905381 0.000975 0.899000 4.004129 0.611816 5
C2H6 -14.980663 0.000903 1.147396 0.000957 1.136900 6.586444 0.600403 5
CH -6.049161 0.000205 0.132572 0.000255 0.133900 -0.833098 0.160006 6
CH2_1A1 -6.702902 0.000274 0.286291 0.000314 0.288900 -1.637004 0.197212 7
CH2_3B1 -6.725283 0.000288 0.308672 0.000326 0.304100 2.868731 0.204805 6
CH3 -7.411669 0.000364 0.495036 0.000397 0.490800 2.657913 0.249214 6
CH3Cl -22.490031 0.000909 0.632153 0.001025 0.631000 0.723298 0.643303 5
CH4 -8.092553 0.000363 0.675897 0.000399 0.670300 3.511964 0.250151 5
CN -15.440439 0.000769 0.235221 0.000805 0.288800 -33.621405 0.505013 163
CO -21.720503 0.000492 0.410932 0.000571 0.413700 -1.736715 0.358251 5
CO2 -37.823903 0.000944 0.621328 0.001078 0.621400 -0.045019 0.676306 5
CS -15.791740 0.000480 0.265299 0.000566 0.274000 -5.460020 0.354871 5
Cl2 -29.971055 0.000733 0.088565 0.001156 0.094000 -3.410271 0.725335 5
ClF -39.218604 0.000684 0.087957 0.000865 0.100100 -7.620100 0.542541 7
ClO -30.923695 0.000772 0.089446 0.000926 0.104700 -9.572074 0.580869 37
F2 -48.422635 0.000687 0.043830 0.000891 0.062200 -11.527266 0.559416 5
H2CO -22.906324 0.000575 0.596709 0.000645 0.596700 0.005546 0.404853 5
H2O -17.253507 0.000320 0.360458 0.000406 0.371900 -7.179990 0.254913 5
H2O2 -33.193945 0.000760 0.407892 0.000909 0.429400 -13.496719 0.570445 5
H2S -11.395515 0.000391 0.285594 0.000471 0.292000 -4.019632 0.295274 5
H3COH -24.125862 0.000882 0.816201 0.000931 0.818700 -1.567895 0.584320 5
H3CSH -18.279519 0.000852 0.752988 0.000905 0.757000 -2.517762 0.568093 5
HCN -16.202249 0.000494 0.497008 0.000549 0.496900 0.067993 0.344280 5
HCO -22.250594 0.000512 0.441001 0.000589 0.444700 -2.321031 0.369470 5
HCl -15.610321 0.000350 0.169054 0.000568 0.171000 -1.221384 0.356469 5
HF -24.906363 0.000324 0.216938 0.000431 0.226100 -5.749100 0.270501 5
HOCl -31.585137 0.000768 0.250865 0.000922 0.264700 -8.681338 0.578818 5
Li2 -0.427804 0.000071 0.035147 0.000074 0.038900 -2.354765 0.046550 5
LiF -24.605221 0.000310 0.219490 0.000421 0.222000 -1.575114 0.263918 5
LiH -0.787749 0.000088 0.091399 0.000090 0.092430 -0.647208 0.056310 5
N2 -19.929286 0.000488 0.351981 0.000612 0.364600 -7.918621 0.383837 5
N2H4 -22.255566 0.000807 0.678171 0.000890 0.699600 -13.446931 0.558545 5
NH -10.417335 0.000285 0.128660 0.000340 0.133500 -3.037172 0.213334 9
NH2 -11.073037 0.000360 0.284340 0.000406 0.290400 -3.802616 0.254907 7
NH3 -11.755990 0.000357 0.467270 0.000404 0.475500 -5.164547 0.253765 5
NO -25.910819 0.000562 0.229162 0.000642 0.244500 -9.624630 0.402589 7
Na2 -0.391093 0.000083 0.026819 0.000084 0.026800 0.011832 0.052871 5
NaCl -15.281629 0.001813 0.158247 0.001867 0.157400 0.531810 1.171665 5
O2 -31.963853 0.000612 0.177845 0.000788 0.192400 -9.133606 0.494573 5
OH -16.557094 0.000387 0.164067 0.000460 0.170200 -3.848291 0.288670 35
P2 -13.098382 0.000513 0.173028 0.000624 0.186000 -8.140314 0.391593 5
PH2 -7.702709 0.000369 0.239987 0.000411 0.244000 -2.518477 0.257688 7
PH3 -8.340354 0.000340 0.377610 0.000386 0.389000 -7.147537 0.242474 5
S2 -20.373926 0.000571 0.154175 0.000772 0.164000 -6.165346 0.484156 5
SO -26.189928 0.000678 0.187048 0.000767 0.200700 -8.566730 0.481488 5
SO2 -42.273462 0.001058 0.377578 0.001198 0.414400 -23.106075 0.751574 5
Si2 -7.634251 0.000566 0.116946 0.000645 0.121000 -2.543810 0.404815 100
Si2H6 -11.363920 0.000935 0.846480 0.000990 0.849000 -1.581144 0.621155 5
SiH2_1A1 -4.999943 0.000386 0.241246 0.000417 0.243000 -1.100808 0.261969 5
SiH2_3B1 -4.969816 0.000301 0.211119 0.000340 0.210000 0.701938 0.213489 5
SiH3 -5.619327 0.000390 0.360608 0.000423 0.363000 -1.501146 0.265239 5
SiH4 -6.273338 0.000423 0.514596 0.000455 0.515000 -0.253598 0.285436 5
SiO -19.948829 0.000429 0.297172 0.000520 0.306700 -5.978694 0.326196 5
5.07 0.44
MAD = 5.07 +/- 0.44

$\mu=1/4$

CIPSI
Table
e_cal ae_cal ae_nr ae_diff Ndet
Hartree Hartree Hartree kcal/mol
Be -0.990898 12
C -5.418170 7
Cl -14.937611 11
F -24.188208 8
H -0.498899 1
Li -0.198788 1
N -9.786270 9
Na -0.176097 1
O -15.894795 6
P -6.461580 41
S -10.106026 6
Si -3.759767 35
BeH -1.558909 0.069111 0.079400 -6.456475 7
C2H2 -12.471698 0.637560 0.642400 -3.037220 198
C2H4 -13.726706 0.894768 0.899000 -2.655519 385
C2H6 -14.962823 1.133087 1.136900 -2.392704 2916
CH -6.046905 0.129835 0.133900 -2.550684 7
CH2_1A1 -6.693768 0.277799 0.288900 -6.966033 8
CH2_3B1 -6.720192 0.304223 0.304100 0.077471 6
CH3 -7.402377 0.487509 0.490800 -2.065178 26
CH3Cl -22.479630 0.627151 0.631000 -2.415124 1601
CH4 -8.077764 0.663997 0.670300 -3.955332 95
CN -15.489681 0.285241 0.288800 -2.233465 171
CO -21.724108 0.411144 0.413700 -1.604169 51
CO2 -37.837557 0.629798 0.621400 5.269703 184
CS -15.789705 0.265510 0.274000 -5.327873 414
Cl2 -29.964137 0.088916 0.094000 -3.190568 394
ClF -39.223298 0.097479 0.100100 -1.644539 20
ClO -30.934485 0.102079 0.104700 -1.644598 101
F2 -48.443178 0.066763 0.062200 2.863228 8
H2CO -22.908464 0.597700 0.596700 0.627571 193
H2O -17.249751 0.357158 0.371900 -9.250928 8
H2O2 -33.205714 0.418325 0.429400 -6.949513 23
H2S -11.384757 0.280933 0.292000 -6.944801 150
H3COH -24.120733 0.812171 0.818700 -4.097129 1684
H3CSH -18.266078 0.746285 0.757000 -6.723789 3354
HCN -16.198560 0.495220 0.496900 -1.054027 200
HCO -22.261161 0.449297 0.444700 2.884545 311
HCl -15.601020 0.164510 0.171000 -4.072465 42
HF -24.900836 0.213729 0.226100 -7.763223 10
HOCl -31.588728 0.257423 0.264700 -4.566233 422
Li2 -0.427271 0.029694 0.038900 -5.776626 11
LiF -24.598963 0.211967 0.222000 -6.295769 9
LiH -0.784367 0.086680 0.092430 -3.608453 5
N2 -19.931576 0.359035 0.364600 -3.491877 48
N2H4 -22.254132 0.685994 0.699600 -8.537908 3322
NH -10.417015 0.131845 0.133500 -1.038490 7
NH2 -11.069643 0.285574 0.290400 -3.028271 14
NH3 -11.746153 0.463185 0.475500 -7.728019 9
NO -25.930468 0.249403 0.244500 3.076957 18
Na2 -0.384111 0.031918 0.026800 3.211375 23
NaCl -15.267390 0.153682 0.157400 -2.332817 92
O2 -31.992300 0.202710 0.192400 6.469744 15
OH -16.558997 0.165303 0.170200 -3.072822 13
P2 -13.090532 0.167372 0.186000 -11.689277 804
PH2 -7.693593 0.234214 0.244000 -6.140965 105
PH3 -8.326289 0.368010 0.389000 -13.171175 394
S2 -20.373301 0.161249 0.164000 -1.726247 1098
SO -26.195430 0.194609 0.200700 -3.822324 254
SO2 -42.274650 0.379035 0.414400 -22.191981 1604
Si2 -7.628879 0.109345 0.121000 -7.313897 1389
Si2H6 -11.325316 0.812385 0.849000 -22.976204 6367
SiH2_1A1 -4.987179 0.229613 0.243000 -8.400549 148
SiH2_3B1 -4.960986 0.203420 0.210000 -4.129318 113
SiH3 -5.602453 0.345988 0.363000 -10.675270 290
SiH4 -6.248122 0.492757 0.515000 -13.957637 765
SiO -19.945329 0.290767 0.306700 -9.998336 307
MAD 5.55
MAD = 5.55
QMC with Jastrow
Table
Total E Delta E Reference Error Ndet
Hartree Hartree Hartree kcal/mol
Be -1.000950 0.000077 0.000000 0.000109 12
C -5.418125 0.000127 0.000000 0.000180 7
Cl -14.941712 0.000114 0.000000 0.000162 11
F -24.188728 0.000285 0.000000 0.000403 8
H -0.499992 0.000020 0.000000 0.000029 1
Li -0.196329 0.000015 0.000000 0.000021 1
N -9.788667 0.000111 0.000000 0.000157 9
Na -0.182037 0.000024 0.000000 0.000033 1
O -15.892785 0.000180 0.000000 0.000254 6
P -6.464300 0.000138 0.000000 0.000195 41
S -10.109068 0.000153 0.000000 0.000217 6
Si -3.759874 0.000098 0.000000 0.000139 35
BeH -1.577971 0.000128 0.077029 0.000151 0.079400 -1.487643 0.094552 7
C2H2 -12.486730 0.000669 0.650496 0.000716 0.642400 5.080370 0.449548 198
C2H4 -13.741231 0.000683 0.905014 0.000733 0.899000 3.773550 0.460116 385
C2H6 -14.980526 0.000464 1.144325 0.000543 1.136900 4.659101 0.340885 2916
CH -6.049806 0.000150 0.131689 0.000197 0.133900 -1.387389 0.123828 7
CH2_1A1 -6.705096 0.000214 0.286988 0.000252 0.288900 -1.200013 0.158314 8
CH2_3B1 -6.725226 0.000143 0.307118 0.000196 0.304100 1.893573 0.122759 6
CH3 -7.412609 0.000358 0.494508 0.000385 0.490800 2.326982 0.241282 26
CH3Cl -22.492399 0.000748 0.632586 0.000770 0.631000 0.995103 0.483283 1601
CH4 -8.093244 0.000174 0.675152 0.000231 0.670300 3.044423 0.144710 95
CN -15.490160 0.000308 0.283368 0.000351 0.288800 -3.408539 0.220358 171
CO -21.723377 0.000665 0.412467 0.000700 0.413700 -0.773921 0.439229 51
CO2 -37.822849 0.000494 0.619154 0.000624 0.621400 -1.409325 0.391315 184
CS -15.796844 0.000377 0.269651 0.000426 0.274000 -2.728813 0.267315 414
Cl2 -29.973351 0.000494 0.089927 0.000545 0.094000 -2.555890 0.341684 394
ClF -39.219049 0.000920 0.088609 0.000970 0.100100 -7.210469 0.608396 20
ClO -30.924581 0.000543 0.090083 0.000583 0.104700 -9.172141 0.366117 101
F2 -48.421969 0.000420 0.044513 0.000708 0.062200 -11.098678 0.444069 8
H2CO -22.906726 0.000603 0.595833 0.000643 0.596700 -0.544331 0.403588 193
H2O -17.253825 0.000305 0.361056 0.000356 0.371900 -6.804531 0.223570 8
H2O2 -33.192631 0.000246 0.407077 0.000437 0.429400 -14.008183 0.274326 23
H2S -11.397763 0.000419 0.288711 0.000448 0.292000 -2.063710 0.281350 150
H3COH -24.124458 0.000636 0.813580 0.000678 0.818700 -3.212607 0.425360 1684
H3CSH -18.283433 0.000546 0.756272 0.000587 0.757000 -0.456731 0.368206 3354
HCN -16.204158 0.000579 0.497375 0.000603 0.496900 0.297906 0.378384 200
HCO -22.253647 0.000678 0.442745 0.000713 0.444700 -1.226619 0.447521 311
HCl -15.611220 0.000442 0.169515 0.000457 0.171000 -0.931623 0.287064 42
HF -24.906153 0.000593 0.217433 0.000658 0.226100 -5.438329 0.412875 10
HOCl -31.587513 0.000397 0.253023 0.000451 0.264700 -7.327206 0.282720 422
Li2 -0.430261 0.000053 0.037603 0.000061 0.038900 -0.814136 0.038053 11
LiF -24.604507 0.000693 0.219450 0.000749 0.222000 -1.599960 0.470022 9
LiH -0.787972 0.000110 0.091651 0.000113 0.092430 -0.488719 0.070934 5
N2 -19.931961 0.000410 0.354628 0.000467 0.364600 -6.257629 0.292981 48
N2H4 -22.255192 0.000763 0.677891 0.000799 0.699600 -13.622919 0.501092 3322
NH -10.417875 0.000259 0.129216 0.000283 0.133500 -2.688057 0.177463 7
NH2 -11.073561 0.000181 0.284910 0.000217 0.290400 -3.444851 0.135913 14
NH3 -11.755378 0.000233 0.466736 0.000265 0.475500 -5.499711 0.166436 9
NO -25.913532 0.000811 0.232081 0.000838 0.244500 -7.793344 0.525825 18
Na2 -0.391001 0.000066 0.026926 0.000081 0.026800 0.079339 0.051089 23
NaCl -15.283725 0.001574 0.159976 0.001579 0.157400 1.616163 0.990687 92
O2 -31.966079 0.000404 0.180509 0.000540 0.192400 -7.461779 0.339051 15
OH -16.557945 0.000264 0.165168 0.000320 0.170200 -3.157852 0.200625 13
P2 -13.103593 0.000602 0.174993 0.000662 0.186000 -6.907095 0.415396 804
PH2 -7.704684 0.000262 0.240399 0.000299 0.244000 -2.259446 0.187559 105
PH3 -8.342310 0.000522 0.378034 0.000543 0.389000 -6.881522 0.340693 394
S2 -20.378979 0.000644 0.160843 0.000713 0.164000 -1.980744 0.447258 1098
SO -26.191046 0.000345 0.189193 0.000418 0.200700 -7.220757 0.262336 254
SO2 -42.273362 0.001257 0.378724 0.001316 0.414400 -22.387194 0.825742 1604
Si2 -7.635631 0.000338 0.115883 0.000391 0.121000 -3.210959 0.245465 1389
Si2H6 -11.365782 0.000704 0.846082 0.000741 0.849000 -1.831326 0.464982 6367
SiH2_1A1 -5.002280 0.000298 0.242422 0.000316 0.243000 -0.362891 0.198585 148
SiH2_3B1 -4.971591 0.000317 0.211733 0.000334 0.210000 1.087719 0.209637 113
SiH3 -5.620878 0.000316 0.361028 0.000337 0.363000 -1.237534 0.211323 290
SiH4 -6.274259 0.000352 0.514417 0.000375 0.515000 -0.365936 0.235128 765
SiO -19.950838 0.000744 0.298179 0.000772 0.306700 -5.347322 0.484376 307
4.04 0.37
MAD = 4.04 +/- 0.37

$\mu=1/2$

CIPSI
Table
e_cal ae_cal ae_nr ae_diff Ndet
Hartree Hartree Hartree kcal/mol
Be -0.992733 11
C -5.424193 64
Cl -14.936917 461
F -24.211164 47
H -0.502302 1
Li -0.196387 1
N -9.800001 55
Na -0.174540 1
O -15.911458 107
P -6.459292 159
S -10.103616 243
Si -3.755570 129
BeH -1.559665 0.064630 0.079400 -9.268590 123
C2H2 -12.471534 0.618546 0.642400 -14.968783 9728
C2H4 -13.729919 0.872327 0.899000 -16.737595 23964
C2H6 -14.972133 1.109937 1.136900 -16.919464 91784
CH -6.051231 0.124737 0.133900 -5.750116 563
CH2_1A1 -6.698845 0.270049 0.288900 -11.829303 835
CH2_3B1 -6.727757 0.298961 0.304100 -3.224773 1246
CH3 -7.409416 0.478319 0.490800 -7.832194 1237
CH3Cl -22.477835 0.609820 0.631000 -13.290489 49757
CH4 -8.084849 0.651450 0.670300 -11.828671 6627
CN -15.486349 0.262155 0.288800 -16.719820 11031
CO -21.730324 0.394674 0.413700 -11.939218 5235
CO2 -37.845033 0.597923 0.621400 -14.731778 36066
CS -15.779785 0.251977 0.274000 -13.819555 24821
Cl2 -29.950545 0.076711 0.094000 -10.848822 12189
ClF -39.229805 0.081725 0.100100 -11.530775 13567
ClO -30.931179 0.082804 0.104700 -13.740165 12137
F2 -48.464871 0.042543 0.062200 -12.334916 1743
H2CO -22.915457 0.575202 0.596700 -13.490053 11335
H2O -17.262607 0.346545 0.371900 -15.910229 942
H2O2 -33.218344 0.390824 0.429400 -24.206976 30977
H2S -11.381054 0.272835 0.292000 -12.026395 2744
H3COH -24.134504 0.789646 0.818700 -18.231622 55296
H3CSH -18.264445 0.727429 0.757000 -18.556005 212599
HCN -16.198797 0.472302 0.496900 -15.435639 6486
HCO -22.265861 0.427908 0.444700 -10.537012 26176
HCl -15.598913 0.159695 0.171000 -7.094202 1519
HF -24.921651 0.208185 0.226100 -11.241954 278
HOCl -31.588809 0.238132 0.264700 -16.671508 25000
Li2 -0.428159 0.035385 0.038900 -2.205628 11
LiF -24.616249 0.208698 0.222000 -8.347308 402
LiH -0.783586 0.084897 0.092430 -4.726728 22
N2 -19.934126 0.334123 0.364600 -19.124792 3285
N2H4 -22.263550 0.654340 0.699600 -28.400957 96249
NH -10.426427 0.124124 0.133500 -5.883439 571
NH2 -11.077771 0.273166 0.290400 -10.814775 1273
NH3 -11.754660 0.447753 0.475500 -17.411264 2702
NO -25.936476 0.225016 0.244500 -12.226195 5339
Na2 -0.382440 0.033360 0.026800 4.116616 20
NaCl -15.261719 0.150263 0.157400 -4.478848 2786
O2 -32.000687 0.177770 0.192400 -9.180349 4817
OH -16.572557 0.158797 0.170200 -7.155712 390
P2 -13.076194 0.157610 0.186000 -17.814920 75540
PH2 -7.690653 0.226758 0.244000 -10.819833 3474
PH3 -8.323782 0.357585 0.389000 -19.713400 6617
S2 -20.355983 0.148751 0.164000 -9.568719 85880
SO -26.191085 0.176011 0.200700 -15.492522 19128
SO2 -42.269696 0.343164 0.414400 -44.701439 107472
Si2 -7.617058 0.105918 0.121000 -9.464121 34421
Si2H6 -11.328621 0.803669 0.849000 -28.445369 883316
SiH2_1A1 -4.985178 0.225004 0.243000 -11.292633 1591
SiH2_3B1 -4.960320 0.200146 0.210000 -6.183349 1938
SiH3 -5.604066 0.341591 0.363000 -13.434514 5032
SiH4 -6.251949 0.487171 0.515000 -17.462796 10672
SiO -19.943845 0.276817 0.306700 -18.752034 13428
MAD 13.42
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
CH -6.056035 0.000123 0.133695 0.000138 0.133900 -0.128821 0.086597
CH2_1A1 -6.711544 0.000153 0.289206 0.000166 0.288900 0.191740 0.103885
CH2_3B1 -6.727420 0.000148 0.305081 0.000161 0.304100 0.615573 0.101272
CH3 -7.413712 0.000178 0.491374 0.000189 0.490800 0.360485 0.118741
CH3Cl -22.500012 0.000804 0.628105 0.000832 0.631000 -1.816343 0.521865
CH4 -8.094266 0.000377 0.671930 0.000383 0.670300 1.022969 0.240071
CN -15.498861 0.000499 0.286838 0.000512 0.288800 -1.230928 0.321064
CO -21.728832 0.000552 0.413368 0.000567 0.413700 -0.208251 0.355755
CO2 -37.823698 0.002088 0.615111 0.002100 0.621400 -3.946408 1.318062
CS -15.809147 0.000535 0.270807 0.000550 0.274000 -2.003750 0.345077
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
F2 -48.428399 0.000642 0.049569 0.000723 0.062200 -7.926000 0.453759
H2CO -22.911646 0.000726 0.596184 0.000738 0.596700 -0.323590 0.462837
H2O -17.253919 0.000265 0.360799 0.000287 0.371900 -6.965878 0.180187
H2O2 -33.196548 0.000794 0.410305 0.000824 0.429400 -11.982031 0.517188
H2S -11.403524 0.000238 0.287529 0.000263 0.292000 -2.805611 0.165046
H3COH -24.125546 0.001003 0.810087 0.001011 0.818700 -5.404473 0.634540
H3CSH -18.285601 0.002003 0.747267 0.002008 0.757000 -6.107676 1.259772
HCN -16.208970 0.000638 0.496949 0.000648 0.496900 0.031033 0.406775
HCO -22.257070 0.000696 0.441607 0.000708 0.444700 -1.940837 0.444111
HCl -15.619019 0.000217 0.169451 0.000298 0.171000 -0.971823 0.186909
HF -24.905752 0.000192 0.216339 0.000254 0.226100 -6.125233 0.159473
HOCl -31.593260 0.002090 0.250570 0.002103 0.264700 -8.866896 1.319641
Li2 -0.431228 0.000009 0.038572 0.000011 0.038900 -0.206025 0.006888
LiF -24.604326 0.000217 0.218583 0.000273 0.222000 -2.143995 0.171552
LiH -0.787889 0.000024 0.091562 0.000024 0.092430 -0.544720 0.015313
N2 -19.936415 0.000503 0.357054 0.000538 0.364600 -4.735054 0.337403
N2H4 -22.257362 0.001121 0.678007 0.001137 0.699600 -13.549683 0.713532
NH -10.418918 0.000163 0.129239 0.000189 0.133500 -2.673761 0.118450
NH2 -11.074786 0.000206 0.285108 0.000227 0.290400 -3.320737 0.142472
NH3 -11.756541 0.000361 0.466865 0.000373 0.475500 -5.418711 0.234145
NO -25.917223 0.000491 0.234420 0.000512 0.244500 -6.325104 0.321302
Na2 -0.391012 0.000017 0.026941 0.000032 0.026800 0.088254 0.020137
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
SO -26.198185 0.000889 0.189064 0.000903 0.200700 -7.301947 0.566667
SO2 -42.282962 0.001156 0.380718 0.001182 0.414400 -21.135723 0.741873
Si2 -7.640306 0.000661 0.114620 0.000673 0.121000 -4.003500 0.422277
Si2H6 -11.363397 0.002095 0.837720 0.002099 0.849000 -7.078147 1.317096
SiH2_1A1 -5.005431 0.000169 0.242591 0.000180 0.243000 -0.256638 0.113068
SiH2_3B1 -4.973161 0.000149 0.210321 0.000162 0.210000 0.201243 0.101394
SiH3 -5.622956 0.000215 0.360118 0.000224 0.363000 -1.808494 0.140653
SiH4 -6.276317 0.000343 0.513480 0.000349 0.515000 -0.953891 0.219015
SiO -19.954192 0.000771 0.298227 0.000781 0.306700 -5.317083 0.490341
3.87 0.50
MAD = 3.9 +/- 0.5
QMC with Jastrow
Table
Total E Delta E Ref Error Ndet
Hartree Hartree kcal/mol
Be -1.005733 0.000012 0.000000 0.000018 11
C -5.422446 0.000070 0.000000 0.000100 64
Cl -14.949689 0.000087 0.000000 0.000122 461
F -24.188815 0.000114 0.000000 0.000161 47
H -0.499996 0.000007 0.000000 0.000010 1
Li -0.196329 0.000004 0.000000 0.000006 1
N -9.789676 0.000079 0.000000 0.000112 55
Na -0.182136 0.000008 0.000000 0.000011 1
O -15.893286 0.000064 0.000000 0.000091 107
P -6.467896 0.000077 0.000000 0.000109 159
S -10.115941 0.000074 0.000000 0.000104 243
Si -3.762860 0.000047 0.000000 0.000066 129
BeH -1.580444 0.000075 0.074715 0.000076 0.079400 -2.939685 0.047668 123
C2H2 -12.491168 0.000383 0.646285 0.000408 0.642400 2.437853 0.256215 9728
C2H4 -13.744599 0.000444 0.899725 0.000466 0.899000 0.455073 0.292715 23964
C2H6 -14.983176 0.000623 1.138311 0.000640 1.136900 0.885531 0.401733 91784
CH -6.056197 0.000083 0.133756 0.000109 0.133900 -0.090328 0.068429 563
CH2_1A1 -6.711440 0.000139 0.289004 0.000157 0.288900 0.064962 0.098268 835
CH2_3B1 -6.727391 0.000143 0.304954 0.000160 0.304100 0.535803 0.100646 1246
CH3 -7.413712 0.000127 0.491280 0.000147 0.490800 0.301192 0.092205 1237
CH3Cl -22.499891 0.000809 0.627770 0.000817 0.631000 -2.026712 0.512703 49757
CH4 -8.093698 0.000266 0.671270 0.000276 0.670300 0.608405 0.173340 6627
CN -15.497971 0.000251 0.285850 0.000272 0.288800 -1.851206 0.170797 11031
CO -21.728259 0.000361 0.412527 0.000373 0.413700 -0.735981 0.234286 5235
CO2 -37.827070 0.001289 0.618053 0.001297 0.621400 -2.100522 0.813791 36066
CS -15.807213 0.000434 0.268826 0.000446 0.274000 -3.246664 0.279694 24821
Cl2 -29.987339 0.000995 0.087961 0.001010 0.094000 -3.789372 0.633674 12189
ClF -39.225577 0.000775 0.087074 0.000788 0.100100 -8.174187 0.494734 13567
ClO -30.934845 0.000499 0.091871 0.000511 0.104700 -8.050392 0.320560 12137
F2 -48.424857 0.000827 0.047228 0.000857 0.062200 -9.394885 0.538069 1743
H2CO -22.912166 0.000600 0.596443 0.000608 0.596700 -0.161127 0.381237 11335
H2O -17.254291 0.000159 0.361014 0.000172 0.371900 -6.831237 0.107807 942
H2O2 -33.194557 0.000902 0.407994 0.000911 0.429400 -13.432729 0.571901 30977
H2S -11.403508 0.000134 0.287577 0.000153 0.292000 -2.775745 0.096133 2744
H3COH -24.128469 0.000930 0.812755 0.000936 0.818700 -3.730536 0.587170 55296
H3CSH -18.289905 0.000597 0.751536 0.000607 0.757000 -3.428421 0.380612 212599
HCN -16.209503 0.000366 0.497386 0.000382 0.496900 0.305097 0.239420 6486
HCO -22.256546 0.000832 0.440819 0.000838 0.444700 -2.435571 0.525542 26176
HCl -15.618568 0.000238 0.168884 0.000254 0.171000 -1.328058 0.159119 1519
HF -24.905370 0.000150 0.216560 0.000189 0.226100 -5.986662 0.118575 278
HOCl -31.594348 0.000910 0.251377 0.000916 0.264700 -8.360050 0.574866 25000
Li2 -0.431297 0.000010 0.038639 0.000013 0.038900 -0.163614 0.008245 11
LiF -24.603053 0.000218 0.217910 0.000246 0.222000 -2.566504 0.154164 402
LiH -0.788039 0.000016 0.091715 0.000018 0.092430 -0.448955 0.011471 22
N2 -19.937268 0.000408 0.357917 0.000438 0.364600 -4.193666 0.274874 3285
N2H4 -22.257960 0.000674 0.678627 0.000693 0.699600 -13.161038 0.434984 96249
NH -10.418942 0.000074 0.129271 0.000109 0.133500 -2.654017 0.068307 571
NH2 -11.074886 0.000191 0.285219 0.000208 0.290400 -3.250996 0.130244 1273
NH3 -11.756232 0.000175 0.466569 0.000194 0.475500 -5.604107 0.121553 2702
NO -25.917289 0.000376 0.234327 0.000389 0.244500 -6.383679 0.244231 5339
Na2 -0.391068 0.000018 0.026796 0.000024 0.026800 -0.002375 0.015169 20
NaCl -15.287768 0.000707 0.155943 0.000712 0.157400 -0.913983 0.446988 2786
O2 -31.967636 0.000316 0.181064 0.000341 0.192400 -7.113317 0.214147 4817
OH -16.558421 0.000179 0.165140 0.000190 0.170200 -3.175345 0.119481 390
P2 -13.111447 0.000355 0.175656 0.000388 0.186000 -6.491089 0.243166 75540
PH2 -7.708803 0.000129 0.240916 0.000151 0.244000 -1.935333 0.094517 3474
PH3 -8.346383 0.000201 0.378501 0.000216 0.389000 -6.588341 0.135759 6617
S2 -20.388289 0.000574 0.156408 0.000593 0.164000 -4.764171 0.371910 85880
SO -26.197448 0.000375 0.188221 0.000388 0.200700 -7.830742 0.243477 19128
SO2 -42.287379 0.001756 0.384866 0.001762 0.414400 -18.532671 1.105766 107472
Si2 -7.641189 0.000167 0.115469 0.000191 0.121000 -3.470581 0.120134 34421
Si2H6 -11.371029 0.000691 0.845336 0.000699 0.849000 -2.299207 0.438595 883316
SiH2_1A1 -5.005695 0.000197 0.242843 0.000202 0.243000 -0.098230 0.127067 1591
SiH2_3B1 -4.973133 0.000133 0.210282 0.000142 0.210000 0.176718 0.088899 1938
SiH3 -5.623565 0.000149 0.360719 0.000157 0.363000 -1.431566 0.098601 5032
SiH4 -6.276686 0.000227 0.513844 0.000233 0.515000 -0.725479 0.146503 10672
SiO -19.954139 0.000398 0.297994 0.000406 0.306700 -5.463401 0.254487 13428
3.74 0.35
MAD = 3.74 +/- 0.35

$\mu=1$

CIPSI
Table
e_cal ae_cal ae_nr ae_diff Ndet
Hartree Hartree Hartree kcal/mol
Be -0.997611 10
C -5.420006 154
Cl -14.923700 899
F -24.213585 294
H -0.500915 1
Li -0.195702 1
N -9.797528 118
Na -0.174255 1
O -15.905353 291
P -6.454169 922
S -10.093127 1126
Si -3.752249 282
BeH -1.556367 0.057841 0.079400 -13.528518 226
C2H2 -12.457919 0.616077 0.642400 -16.518135 421452
C2H4 -13.713486 0.869814 0.899000 -18.314755 3346530
C2H6 -14.952030 1.106528 1.136900 -19.058990 10660003
CH -6.045004 0.124083 0.133900 -6.160218 1872
CH2_1A1 -6.693312 0.271476 0.288900 -10.933550 5231
CH2_3B1 -6.719689 0.297853 0.304100 -3.920345 4908
CH3 -7.400261 0.477510 0.490800 -8.339553 26089
CH3Cl -22.453467 0.607016 0.631000 -15.050240 15279804
CH4 -8.076058 0.652392 0.670300 -11.237459 240746
CN -15.473830 0.256296 0.288800 -20.396634 307534
CO -21.713154 0.387795 0.413700 -16.255639 220058
CO2 -37.813665 0.582952 0.621400 -24.126272 10685733
CS -15.764849 0.251716 0.274000 -13.983341 820828
Cl2 -29.919364 0.071964 0.094000 -13.828005 3156929
ClF -39.205454 0.068169 0.100100 -20.037087 651358
ClO -30.900816 0.071763 0.104700 -20.668394 1296735
F2 -48.446924 0.019754 0.062200 -26.635101 11952
H2CO -22.894495 0.567305 0.596700 -18.445616 1357368
H2O -17.252592 0.345408 0.371900 -16.623808 6136
H2O2 -33.189337 0.376800 0.429400 -33.006901 3209365
H2S -11.368755 0.273798 0.292000 -11.421902 25567
H3COH -24.111642 0.782622 0.818700 -22.639454 16305839
H3CSH -18.240701 0.723907 0.757000 -20.765895 14045275
HCN -16.182131 0.463682 0.496900 -20.844565 389108
HCO -22.244739 0.418464 0.444700 -16.463310 1449983
HCl -15.586327 0.161712 0.171000 -5.828337 12311
HF -24.920723 0.206223 0.226100 -12.472870 1645
HOCl -31.558798 0.228829 0.264700 -22.509312 3157539
Li2 -0.428740 0.037335 0.038900 -0.981967 20
LiF -24.610269 0.200982 0.222000 -13.189002 3309
LiH -0.780131 0.083514 0.092430 -5.595016 40
N2 -19.913827 0.318770 0.364600 -28.758523 94334
N2H4 -22.236209 0.637492 0.699600 -38.973422 12661156
NH -10.417551 0.119108 0.133500 -9.031300 2294
NH2 -11.066479 0.267120 0.290400 -14.608265 7349
NH3 -11.743572 0.443298 0.475500 -20.207041 51847
NO -25.910441 0.207560 0.244500 -23.180446 166433
Na2 -0.381829 0.033319 0.026800 4.090576 42
NaCl -15.245074 0.147118 0.157400 -6.451842 17678
O2 -31.972406 0.161699 0.192400 -19.265204 262685
OH -16.563117 0.156848 0.170200 -8.378547 2457
P2 -13.062640 0.154302 0.186000 -19.890610 1508743
PH2 -7.680727 0.224728 0.244000 -12.093475 29240
PH3 -8.313051 0.356137 0.389000 -20.622042 131147
S2 -20.329036 0.142783 0.164000 -13.313735 10826625
SO -26.163354 0.164874 0.200700 -22.481123 2404537
SO2 -42.224462 0.320629 0.414400 -58.842540 10814232
Si2 -7.607564 0.103066 0.121000 -11.253977 661498
Si2H6 -11.308470 0.798481 0.849000 -31.701140 15020870
SiH2_1A1 -4.979344 0.225265 0.243000 -11.129170 6400
SiH2_3B1 -4.951475 0.197395 0.210000 -7.909620 9059
SiH3 -5.594545 0.339551 0.363000 -14.714664 57778
SiH4 -6.242349 0.486439 0.515000 -17.922019 400063
SiO -19.925622 0.268019 0.306700 -24.272418 226347
MAD 17.07
MAD = 17.07
QMC with Jastrow
Table
Total E Delta E Reference Error Ndet
Hartree Hartree Hartree kcal/mol
Be -1.007952 0.000012 0.000000 0.000016 10
C -5.429616 0.000033 0.000000 0.000047 154
Cl -14.957911 0.000125 0.000000 0.000176 899
F -24.189708 0.000075 0.000000 0.000106 294
H -0.499984 0.000020 0.000000 0.000029 1
Li -0.196348 0.000010 0.000000 0.000014 1
N -9.794416 0.000037 0.000000 0.000052 118
Na -0.182103 0.000035 0.000000 0.000050 1
O -15.895865 0.000051 0.000000 0.000073 291
P -6.471376 0.000041 0.000000 0.000059 922
S -10.122606 0.000038 0.000000 0.000054 1126
Si -3.764793 0.000031 0.000000 0.000044 282
BeH -1.579250 0.000937 0.071314 0.000938 0.079400 -5.073920 0.588319 226
C2H2 -12.495100 0.000288 0.635900 0.000299 0.642400 -4.078810 0.187395 421452
C2H4 -13.747119 0.000376 0.887951 0.000390 0.899000 -6.933248 0.244737 3346530
C2H6 -14.983968 0.000387 1.124832 0.000412 1.136900 -7.572876 0.258278 10660003
CH -6.062427 0.000050 0.132827 0.000063 0.133900 -0.673247 0.039828 1872
CH2_1A1 -6.716232 0.000080 0.286648 0.000095 0.288900 -1.413201 0.059843 5231
CH2_3B1 -6.730644 0.000050 0.301060 0.000073 0.304100 -1.907457 0.045621 4908
CH3 -7.416019 0.000097 0.486452 0.000119 0.490800 -2.728686 0.074912 26089
CH3Cl -22.506947 0.000469 0.619468 0.000490 0.631000 -7.236181 0.307687 15279804
CH4 -8.094626 0.000167 0.665074 0.000189 0.670300 -3.279230 0.118604 240746
CN -15.506720 0.000166 0.282687 0.000173 0.288800 -3.835671 0.108781 307534
CO -21.735455 0.000243 0.409974 0.000251 0.413700 -2.338246 0.157395 220058
CO2 -37.832076 0.000396 0.610730 0.000411 0.621400 -6.695775 0.257696 10685733
CS -15.817846 0.000198 0.265623 0.000204 0.274000 -5.256451 0.128007 820828
Cl2 -30.001476 0.000279 0.085654 0.000374 0.094000 -5.236972 0.234638 3156929
ClF -39.236680 0.000338 0.089061 0.000368 0.100100 -6.927034 0.230722 651358
ClO -30.944753 0.000369 0.090977 0.000392 0.104700 -8.611150 0.246245 1296735
F2 -48.432448 0.000286 0.053032 0.000323 0.062200 -5.753097 0.202704 11952
H2CO -22.915252 0.000192 0.589803 0.000205 0.596700 -4.327743 0.128890 1357368
H2O -17.256766 0.000110 0.360933 0.000128 0.371900 -6.881910 0.080388 6136
H2O2 -33.200709 0.000311 0.409011 0.000330 0.429400 -12.794101 0.206847 3209365
H2S -11.408516 0.000100 0.285942 0.000114 0.292000 -3.801350 0.071679 25567
H3COH -24.129361 0.000463 0.803944 0.000474 0.818700 -9.259382 0.297326 16305839
H3CSH -18.292741 0.000585 0.740583 0.000593 0.757000 -10.301775 0.372099 14045275
HCN -16.216052 0.000231 0.492035 0.000237 0.496900 -3.052581 0.148532 389108
HCO -22.261888 0.000225 0.436423 0.000234 0.444700 -5.193910 0.146899 1449983
HCl -15.626549 0.000119 0.168654 0.000174 0.171000 -1.472062 0.108954 12311
HF -24.905824 0.000099 0.216132 0.000126 0.226100 -6.255026 0.078940 1645
HOCl -31.604341 0.000308 0.250581 0.000337 0.264700 -8.859634 0.211492 3157539
Li2 -0.431398 0.000031 0.038703 0.000036 0.038900 -0.123788 0.022885 20
LiF -24.603937 0.000137 0.217881 0.000157 0.222000 -2.584419 0.098261 3309
LiH -0.788135 0.000087 0.091803 0.000090 0.092430 -0.393157 0.056186 40
N2 -19.946437 0.000151 0.357604 0.000168 0.364600 -4.390231 0.105473 94334
N2H4 -22.262196 0.000381 0.673428 0.000397 0.699600 -16.423183 0.248963 12661156
NH -10.423223 0.000077 0.128822 0.000088 0.133500 -2.935192 0.054979 2294
NH2 -11.078569 0.000103 0.284184 0.000117 0.290400 -3.900303 0.073179 7349
NH3 -11.759048 0.000121 0.464680 0.000141 0.475500 -6.789571 0.088331 51847
NO -25.925592 0.000208 0.235310 0.000218 0.244500 -5.766639 0.136562 166433
Na2 -0.390904 0.000057 0.026697 0.000091 0.026800 -0.064714 0.056867 42
NaCl -15.310258 0.002606 0.169527 0.002612 0.157400 7.609589 1.638873 17678
O2 -31.973912 0.000191 0.182182 0.000216 0.192400 -6.411694 0.135831 262685
OH -16.561089 0.000058 0.165240 0.000080 0.170200 -3.112470 0.050254 2457
P2 -13.117472 0.000189 0.174720 0.000206 0.186000 -7.078404 0.129253 1508743
PH2 -7.711387 0.000127 0.240043 0.000139 0.244000 -2.483052 0.087424 29240
PH3 -8.348832 0.000143 0.377504 0.000161 0.389000 -7.213913 0.101076 131147
S2 -20.397667 0.000319 0.152454 0.000328 0.164000 -7.244941 0.205832 10826625
SO -26.203776 0.000374 0.185305 0.000380 0.200700 -9.660639 0.238324 2404537
SO2 -42.288884 0.000689 0.374548 0.000698 0.414400 -25.007461 0.437763 10814232
Si2 -7.643378 0.000110 0.113792 0.000126 0.121000 -4.522825 0.079298 661498
Si2H6 -11.370504 0.000324 0.841015 0.000352 0.849000 -5.010801 0.221094 15020870
SiH2_1A1 -5.006307 0.000137 0.241547 0.000147 0.243000 -0.912005 0.091954 6400
SiH2_3B1 -4.974273 0.000090 0.209513 0.000104 0.210000 -0.305909 0.065277 9059
SiH3 -5.623608 0.000133 0.358863 0.000150 0.363000 -2.595888 0.093884 57778
SiH4 -6.276709 0.000144 0.511981 0.000169 0.515000 -1.894611 0.105885 400063
SiO -19.958150 0.000200 0.297492 0.000209 0.306700 -5.778347 0.131036 226347
5.42 0.29
MAD = 5.42 +/- 0.29

$\mu=2$

CIPSI
Table
e_cal ae_cal ae_nr ae_diff Ndet
Hartree Hartree Hartree kcal/mol
Be -0.999854 20
C -5.413512 256
Cl -14.901401 8768
F -24.167662 1123
H -0.499395 1
Li -0.195618 1
N -9.777229 266
Na -0.174229 1
O -15.870717 720
P -6.447040 883
S -10.077913 2158
Si -3.749526 280
BeH -1.554506 0.055256 0.079400 -15.150357 233
C2H2 -12.433274 0.607460 0.642400 -21.924928 3536175
C2H4 -13.683977 0.859374 0.899000 -24.865914 13804446
C2H6 -14.914667 1.091274 1.136900 -28.630770 16695116
CH -6.037897 0.124990 0.133900 -5.590831 4503
CH2_1A1 -6.684705 0.272403 0.288900 -10.351722 17886
CH2_3B1 -6.705455 0.293153 0.304100 -6.869315 26137
CH3 -7.383862 0.472165 0.490800 -11.693713 112935
CH3Cl -22.409537 0.596440 0.631000 -21.687030 14187344
CH4 -8.058090 0.646999 0.670300 -14.621734 933450
CN -15.449131 0.258390 0.288800 -19.082857 2523139
CO -21.673981 0.389753 0.413700 -15.027166 1727262
CO2 -37.729909 0.574964 0.621400 -29.139318 11725352
CS -15.741053 0.249628 0.274000 -15.293519 2658739
Cl2 -29.869270 0.066468 0.094000 -17.276448 12609257
ClF -39.135766 0.066703 0.100100 -20.957172 8476468
ClO -30.840649 0.068532 0.104700 -22.696037 10858948
F2 -48.359393 0.024069 0.062200 -23.927351 829438
H2CO -22.846626 0.563608 0.596700 -20.765489 11090595
H2O -17.214580 0.345073 0.371900 -16.834113 56247
H2O2 -33.116702 0.376479 0.429400 -33.208509 19069926
H2S -11.348502 0.271799 0.292000 -12.676342 172622
H3COH -24.054291 0.772483 0.818700 -29.001580 16136860
H3CSH -18.200479 0.711474 0.757000 -28.567865 15981581
HCN -16.152086 0.461950 0.496900 -21.931353 2869501
HCO -22.198603 0.414979 0.444700 -18.650186 11562913
HCl -15.561027 0.160232 0.171000 -6.757310 54420
HF -24.873708 0.206651 0.226100 -12.204142 6415
HOCl -31.496904 0.225391 0.264700 -24.666646 11555771
Li2 -0.428808 0.037571 0.038900 -0.833690 20
LiF -24.561304 0.198023 0.222000 -15.045700 13192
LiH -0.779366 0.084353 0.092430 -5.068416 43
N2 -19.879071 0.324613 0.364600 -25.092550 823923
N2H4 -22.180728 0.628690 0.699600 -44.496999 13428368
NH -10.395784 0.119159 0.133500 -8.998841 11091
NH2 -11.042375 0.266355 0.290400 -15.088215 64006
NH3 -11.716428 0.441014 0.475500 -21.640457 209417
NO -25.857693 0.209747 0.244500 -21.807872 4653596
Na2 -0.381589 0.033132 0.026800 3.973495 42
NaCl -15.216563 0.140933 0.157400 -10.333019 51903
O2 -31.902999 0.161566 0.192400 -19.348624 10629003
OH -16.525977 0.155866 0.170200 -8.994886 7564
P2 -13.041387 0.147306 0.186000 -24.280718 4322583
PH2 -7.667888 0.222058 0.244000 -13.768674 65889
PH3 -8.298346 0.353121 0.389000 -22.514734 591428
S2 -20.289154 0.133327 0.164000 -19.247509 10738308
SO -26.108987 0.160357 0.200700 -25.315359 11162959
SO2 -42.129481 0.310134 0.414400 -65.427645 10412479
Si2 -7.597935 0.098883 0.121000 -13.878746 2003423
Si2H6 -11.283225 0.787804 0.849000 -38.401204 19555662
SiH2_1A1 -4.973084 0.224768 0.243000 -11.440868 15271
SiH2_3B1 -4.943786 0.195470 0.210000 -9.117502 43679
SiH3 -5.584801 0.337090 0.363000 -16.258612 260800
SiH4 -6.231119 0.484013 0.515000 -19.444443 1538523
SiO -19.885505 0.265263 0.306700 -26.002210 1775195
MAD 19.197649181818175
MAD = 19.20
QMC with Jastrow
Table
Total E Delta E Reference Error Ndet
Hartree Hartree Hartree kcal/mol
Be -1.006595 0.000022 20
C -5.431906 0.000093 256
Cl -14.961958 0.000401 8768
F -24.194111 0.000300 1123
H -0.500001 0.000005 1
Li -0.196327 0.000003 1
N -9.798247 0.000123 266
Na -0.182031 0.000014 1
O -15.901191 0.000224 720
P -6.472694 0.000166 883
S -10.124398 0.000232 2158
Si -3.765019 0.000078 280
BeH -1.578901 0.000071 0.072306 0.000075 0.079400 -4.451676 0.046990 233
C2H2 -12.497788 0.000824 0.633975 0.000845 0.642400 -5.286650 0.530369 3536175
C2H4 -13.749666 0.001750 0.885851 0.001760 0.899000 -8.250839 1.104670 13804446
C2H6 -14.986264 0.001844 1.122449 0.001854 1.136900 -9.068419 1.163298 16695116
CH -6.064139 0.000220 0.132232 0.000239 0.133900 -1.046559 0.149734 4503
CH2_1A1 -6.716863 0.000386 0.284956 0.000397 0.288900 -2.475141 0.249249 17886
CH2_3B1 -6.731490 0.000375 0.299583 0.000387 0.304100 -2.834312 0.242556 26137
CH3 -7.415891 0.000622 0.483984 0.000629 0.490800 -4.277356 0.394564 112935
CH3Cl -22.511612 0.002044 0.617747 0.002085 0.631000 -8.316552 1.308100 14187344
CH4 -8.095004 0.000385 0.663096 0.000396 0.670300 -4.520816 0.248672 933450
CN -15.513401 0.000697 0.283249 0.000714 0.288800 -3.483473 0.448137 2523139
CO -21.741989 0.000808 0.408892 0.000844 0.413700 -3.017062 0.529316 1727262
CO2 -37.838563 0.002474 0.604275 0.002516 0.621400 -10.745815 1.578520 11725352
CS -15.821184 0.000835 0.264880 0.000872 0.274000 -5.722774 0.547105 2658739
Cl2 -30.014456 0.001995 0.090541 0.002150 0.094000 -2.170680 1.349045 12609257
ClF -39.243560 0.001936 0.087491 0.001999 0.100100 -7.912075 1.254574 8476468
ClO -30.954676 0.001525 0.091528 0.001593 0.104700 -8.265845 0.999491 10858948
F2 -48.441060 0.000725 0.052839 0.000941 0.062200 -5.874238 0.590791 829438
H2CO -22.916965 0.001482 0.583867 0.001502 0.596700 -8.052762 0.942212 11090595
H2O -17.259101 0.000741 0.357910 0.000775 0.371900 -8.779163 0.486042 56247
H2O2 -33.204067 0.002796 0.401685 0.002831 0.429400 -17.391708 1.776731 19069926
H2S -11.410534 0.000195 0.286135 0.000303 0.292000 -3.680234 0.190292 172622
H3COH -24.132624 0.002133 0.799525 0.002147 0.818700 -12.032629 1.347382 16136860
H3CSH -18.298936 0.002118 0.742630 0.002133 0.757000 -9.017169 1.338446 15981581
HCN -16.220587 0.000843 0.490434 0.000857 0.496900 -4.057275 0.537619 2869501
HCO -22.267292 0.001637 0.434195 0.001655 0.444700 -6.591982 1.038261 11562913
HCl -15.629973 0.000818 0.168015 0.000911 0.171000 -1.873090 0.571667 54420
HF -24.910279 0.000519 0.216168 0.000600 0.226100 -6.232372 0.376339 6415
HOCl -31.613092 0.002201 0.249943 0.002248 0.264700 -9.260126 1.410753 11555771
Li2 -0.431190 0.000014 0.038535 0.000015 0.038900 -0.229050 0.009272 20
LiF -24.608427 0.000670 0.217989 0.000735 0.222000 -2.516888 0.460954 13192
LiH -0.788722 0.000024 0.092394 0.000025 0.092430 -0.022762 0.015673 43
N2 -19.952444 0.000503 0.355951 0.000560 0.364600 -5.427264 0.351126 823923
N2H4 -22.269791 0.002112 0.673296 0.002126 0.699600 -16.506001 1.334261 13428368
NH -10.426399 0.000367 0.128152 0.000387 0.133500 -3.355986 0.242715 11091
NH2 -11.080973 0.000650 0.282725 0.000662 0.290400 -4.816134 0.415426 64006
NH3 -11.760498 0.000201 0.462250 0.000236 0.475500 -8.314473 0.148102 209417
NO -25.934225 0.000944 0.234787 0.000978 0.244500 -6.094796 0.613971 4653596
Na2 -0.390447 0.000033 0.026385 0.000043 0.026800 -0.260328 0.027142 42
NaCl -15.304223 0.001254 0.160234 0.001316 0.157400 1.778302 0.825953 51903
O2 -31.982676 0.002096 0.180295 0.002144 0.192400 -7.596298 1.345131 10629003
OH -16.565295 0.000419 0.164104 0.000476 0.170200 -3.825607 0.298383 7564
P2 -13.121053 0.000916 0.175666 0.000974 0.186000 -6.484957 0.611206 4322583
PH2 -7.712194 0.000504 0.239499 0.000531 0.244000 -2.824522 0.332993 65889
PH3 -8.349444 0.000338 0.376748 0.000377 0.389000 -7.687997 0.236672 591428
S2 -20.400460 0.001613 0.151664 0.001679 0.164000 -7.740877 1.053356 10738308
SO -26.209236 0.001486 0.183648 0.001520 0.200700 -10.700392 0.953964 11162959
SO2 -42.298196 0.002883 0.371416 0.002927 0.414400 -26.972684 1.836681 10412479
Si2 -7.644812 0.000467 0.114774 0.000492 0.121000 -3.906972 0.308686 2003423
Si2H6 -11.372059 0.002008 0.842017 0.002014 0.849000 -4.381877 1.263767 19555662
SiH2_1A1 -5.006767 0.000368 0.241747 0.000376 0.243000 -0.786424 0.236112 15271
SiH2_3B1 -4.974273 0.000427 0.209253 0.000434 0.210000 -0.468768 0.272411 43679
SiH3 -5.623306 0.000662 0.358286 0.000667 0.363000 -2.958344 0.418358 260800
SiH4 -6.277594 0.000436 0.512572 0.000443 0.515000 -1.523325 0.278234 1538523
SiO -19.961945 0.000824 0.295735 0.000858 0.306700 -6.880821 0.538188 1775195
5.977284381818183 0.8346861627614188
MAD = 5.98 +/- 0.83

$\mu=5$

CIPSI
Table
e_cal ae_cal ae_nr ae_diff Ndet
Hartree Hartree Hartree kcal/mol
Be -1.000376 20
C -5.410380 263
Cl -14.881046 6494
F -24.111984 2062
H -0.499061 1
Li -0.195612 1
N -9.763552 541
Na -0.174227 1
O -15.839365 2128
P -6.443065 887
S -10.067504 4574
Si -3.748107 278
BeH -1.553839 0.054402 0.079400 -15.686777 233
C2H2 -12.412686 0.593804 0.642400 -30.494351 6437284
C2H4 -13.660002 0.842998 0.899000 -35.141559 10042908
C2H6 -14.886209 1.071084 1.136900 -41.300048 15548822
CH -6.032511 0.123070 0.133900 -6.795753 4563
CH2_1A1 -6.677066 0.268564 0.288900 -12.760815 33173
CH2_3B1 -6.696022 0.287520 0.304100 -10.404092 32666
CH3 -7.371993 0.464431 0.490800 -16.547001 164563
CH3Cl -22.373709 0.585101 0.631000 -28.802093 14867432
CH4 -8.044466 0.637844 0.670300 -20.366729 1872343
CN -15.427312 0.253380 0.288800 -22.226397 4111066
CO -21.633999 0.384253 0.413700 -18.478174 3069921
CO2 -37.647268 0.558157 0.621400 -39.685566 10668509
CS -15.721648 0.243764 0.274000 -18.973595 4545205
Cl2 -29.825298 0.063206 0.094000 -19.323669 10038408
ClF -39.059718 0.066688 0.100100 -20.966267 12928114
ClO -30.786196 0.065784 0.104700 -24.420007 12144026
F2 -48.257292 0.033324 0.062200 -18.120087 5326459
H2CO -22.801548 0.553681 0.596700 -26.994596 11136605
H2O -17.177034 0.339547 0.371900 -20.301762 109105
H2O2 -33.047087 0.370234 0.429400 -37.127006 10985101
H2S -11.332958 0.267332 0.292000 -15.479475 256788
H3COH -24.003383 0.757394 0.818700 -38.469859 17678584
H3CSH -18.170900 0.696772 0.757000 -37.793392 16397010
HCN -16.125520 0.452528 0.496900 -27.844052 5180719
HCO -22.155268 0.406462 0.444700 -23.994747 12216859
HCl -15.538103 0.157996 0.171000 -8.160063 97332
HF -24.815328 0.204283 0.226100 -13.690103 27889
HOCl -31.440622 0.221149 0.264700 -27.328400 17238463
Li2 -0.428786 0.037563 0.038900 -0.839265 20
LiF -24.503400 0.195804 0.222000 -16.438369 28554
LiH -0.779351 0.084679 0.092430 -4.863917 42
N2 -19.846393 0.319289 0.364600 -28.432826 1768856
N2H4 -22.135439 0.612093 0.699600 -54.911647 14198240
NH -10.379644 0.117031 0.133500 -10.334275 33361
NH2 -11.022778 0.261105 0.290400 -18.383085 67055
NH3 -11.693534 0.432800 0.475500 -26.794430 456987
NO -25.809084 0.206166 0.244500 -24.054658 10368223
Na2 -0.381508 0.033055 0.026800 3.925029 42
NaCl -15.192222 0.136949 0.157400 -12.833239 80657
O2 -31.836437 0.157706 0.192400 -21.770559 11523007
OH -16.492159 0.153733 0.170200 -10.333023 30153
P2 -13.027028 0.140898 0.186000 -28.301836 6278737
PH2 -7.659955 0.218769 0.244000 -15.832824 118456
PH3 -8.288560 0.348313 0.389000 -25.531647 606056
S2 -20.260869 0.125860 0.164000 -23.933039 11723081
SO -26.061106 0.154236 0.200700 -29.156347 10576126
SO2 -42.040831 0.294596 0.414400 -75.178079 10602735
Si2 -7.592499 0.096285 0.121000 -15.508628 2061669
Si2H6 -11.267397 0.776820 0.849000 -45.293883 12297841
SiH2_1A1 -4.969493 0.223265 0.243000 -12.383783 32755
SiH2_3B1 -4.939612 0.193384 0.210000 -10.426548 26983
SiH3 -5.579336 0.334047 0.363000 -18.168153 418101
SiH4 -6.224826 0.480476 0.515000 -21.664076 3474506
SiO -19.849364 0.261891 0.306700 -28.117864 4210107
MAD 22.928862981818188
MAD = 22.93
QMC with Jastrow
Table
Total E Delta E Reference Error Ndet
Hartree Hartree Hartree kcal/mol
Na -0.182031 0.000014 20
Li -0.196327 0.000003 263
Be -1.006664 0.000023 6494
C -5.431907 0.000095 2062
F -24.194681 0.000375 1
H -0.500001 0.000005 1
O -15.900981 0.000287 541
N -9.798393 0.000165 1
P -6.472602 0.000169 2128
Si -3.765070 0.000086 887
Cl -14.961838 0.000389 4574
S -10.124174 0.000246 278
BeH -1.578740 0.000073 0.072075 0.000077 0.079400 -4.596315 0.048049 233
C2H2 -12.495567 0.000935 0.631751 0.000955 0.642400 -6.682460 0.599080 6437284
C2H4 -13.747247 0.001348 0.883430 0.001362 0.899000 -9.770419 0.854619 10042908
C2H6 -14.983154 0.001875 1.119336 0.001885 1.136900 -11.021494 1.182746 15548822
CH -6.063608 0.000221 0.131700 0.000241 0.133900 -1.380442 0.151133 4563
CH2_1A1 -6.716850 0.000513 0.284942 0.000522 0.288900 -2.483772 0.327298 33173
CH2_3B1 -6.731493 0.000407 0.299585 0.000418 0.304100 -2.833394 0.262557 32666
CH3 -7.415403 0.000733 0.483494 0.000739 0.490800 -4.584446 0.463978 164563
CH3Cl -22.512288 0.002038 0.618541 0.002077 0.631000 -7.818214 1.303594 14867432
CH4 -8.094119 0.000507 0.662210 0.000517 0.670300 -5.076674 0.324265 1872343
CN -15.511895 0.000794 0.281595 0.000817 0.288800 -4.521172 0.512399 4111066
CO -21.740734 0.000859 0.407845 0.000910 0.413700 -3.673902 0.571331 3069921
CO2 -37.835298 0.002356 0.601428 0.002427 0.621400 -12.532638 1.522941 10668509
CS -15.822427 0.001073 0.266345 0.001105 0.274000 -4.803354 0.693625 4545205
Cl2 -30.012216 0.001912 0.088540 0.002064 0.094000 -3.426197 1.295187 10038408
ClF -39.245174 0.002160 0.088654 0.002227 0.100100 -7.182356 1.397462 12928114
ClO -30.954136 0.001757 0.091317 0.001822 0.104700 -8.398101 1.143378 12144026
F2 -48.445320 0.002051 0.055957 0.002184 0.062200 -3.917423 1.370273 5326459
H2CO -22.916768 0.001622 0.583878 0.001650 0.596700 -8.045842 1.035418 11136605
H2O -17.258077 0.000196 0.357095 0.000348 0.371900 -9.290509 0.218178 109105
H2O2 -33.210332 0.002973 0.408368 0.003028 0.429400 -13.197551 1.900072 10985101
H2S -11.410339 0.000216 0.286164 0.000328 0.292000 -3.662245 0.205664 256788
H3COH -24.130840 0.000815 0.797949 0.000869 0.818700 -13.021543 0.545607 17678584
H3CSH -18.297173 0.002210 0.741090 0.002226 0.757000 -9.983954 1.396599 16397010
HCN -16.219231 0.001067 0.488930 0.001084 0.496900 -5.001235 0.680359 5180719
HCO -22.263419 0.001572 0.430530 0.001601 0.444700 -8.891761 1.004345 12216859
HCl -15.630285 0.000882 0.168446 0.000964 0.171000 -1.602747 0.605229 97332
HF -24.908712 0.000747 0.214030 0.000835 0.226100 -7.574232 0.524267 27889
HOCl -31.616639 0.002357 0.253819 0.002406 0.264700 -6.827851 1.509663 17238463
Li2 -0.431197 0.000014 0.038543 0.000015 0.038900 -0.224216 0.009263 20
LiF -24.607924 0.000805 0.216915 0.000888 0.222000 -3.190759 0.557103 28554
LiH -0.788570 0.000027 0.092242 0.000028 0.092430 -0.117848 0.017467 42
N2 -19.949524 0.000705 0.352738 0.000778 0.364600 -7.443594 0.488192 1768856
N2H4 -22.264424 0.000801 0.667636 0.000867 0.699600 -20.057903 0.543954 14198240
NH -10.425639 0.000387 0.127246 0.000421 0.133500 -3.924735 0.264033 33361
NH2 -11.079829 0.000701 0.281434 0.000720 0.290400 -5.625967 0.451810 67055
NH3 -11.758725 0.000294 0.460330 0.000337 0.475500 -9.519450 0.211690 456987
NO -25.931221 0.001273 0.231847 0.001315 0.244500 -7.940176 0.825427 10368223
Na2 -0.390449 0.000037 0.026388 0.000046 0.026800 -0.258761 0.029155 42
NaCl -15.303432 0.001280 0.159563 0.001338 0.157400 1.357367 0.839496 80657
O2 -31.985779 0.001232 0.183816 0.001359 0.192400 -5.386395 0.852844 11523007
OH -16.565232 0.000569 0.164250 0.000637 0.170200 -3.733473 0.399660 30153
P2 -13.120376 0.001124 0.175172 0.001174 0.186000 -6.794374 0.736836 6278737
PH2 -7.711953 0.000628 0.239350 0.000651 0.244000 -2.918033 0.408342 118456
PH3 -8.349229 0.000333 0.376626 0.000374 0.389000 -7.764844 0.234377 606056
S2 -20.403220 0.001615 0.154872 0.001689 0.164000 -5.727888 1.059555 11723081
SO -26.208035 0.001912 0.182880 0.001949 0.200700 -11.182322 1.223248 10576126
SO2 -42.298542 0.003073 0.372405 0.003136 0.414400 -26.352288 1.967774 10602735
Si2 -7.645622 0.000477 0.115481 0.000507 0.121000 -3.463014 0.318418 2061669
Si2H6 -11.372804 0.001734 0.842660 0.001743 0.849000 -3.978605 1.093720 12297841
SiH2_1A1 -5.007868 0.000444 0.242796 0.000453 0.243000 -0.127880 0.284098 32755
SiH2_3B1 -4.974600 0.000423 0.209528 0.000432 0.210000 -0.295994 0.270890 26983
SiH3 -5.623635 0.000182 0.358563 0.000202 0.363000 -2.784482 0.126517 418101
SiH4 -6.277334 0.000611 0.512261 0.000617 0.515000 -1.718715 0.387297 3474506
SiO -19.963125 0.001051 0.297073 0.001093 0.306700 -6.040980 0.685650 4210107
6.1769510181818195 0.843234317831311
MAD = 6.18 +/- 0.84

FCI

CIPSI
Table
e_cal ae_cal ae_nr ae_diff Ndet
Hartree Hartree Hartree kcal/mol
Be -1.000525 21
C -5.409601 456
Cl -14.874670 11994
F -24.092712 5108
H -0.499045 1
Li -0.195611 1
N -9.760494 540
Na -0.174227 1
O -15.830021 2210
P -6.442091 471
S -10.064312 5056
Si -3.747834 521
BeH -1.553678 0.054107 0.079400 -15.871334 220
C2H2 -12.406308 0.589016 0.642400 -33.499063 6454115
C2H4 -13.654291 0.838909 0.899000 -37.707779 5034541
C2H6 -14.883776 1.070303 1.136900 -41.790396 8598467
CH -6.030933 0.122287 0.133900 -7.287361 4515
CH2_1A1 -6.674392 0.266701 0.288900 -13.929894 34672
CH2_3B1 -6.693524 0.285832 0.304100 -11.463058 33937
CH3 -7.368561 0.461825 0.490800 -18.182134 166085
CH3Cl -22.365873 0.584466 0.631000 -29.200268 7333845
CH4 -8.040301 0.634519 0.670300 -22.452979 3099616
CN -15.420599 0.250505 0.288800 -24.030615 4219016
CO -21.620625 0.381003 0.413700 -20.517751 4068758
CO2 -37.628565 0.558923 0.621400 -39.205250 6905562
CS -15.715849 0.241936 0.274000 -20.120211 6400896
Cl2 -29.813061 0.063720 0.094000 -19.001066 6484428
ClF -39.034108 0.066725 0.100100 -20.942989 5740918
ClO -30.770645 0.065953 0.104700 -24.314036 5667562
F2 -48.220427 0.035004 0.062200 -17.066000 5523335
H2CO -22.787839 0.550127 0.596700 -29.224860 5602854
H2O -17.164684 0.336572 0.371900 -22.168529 109904
H2O2 -33.028553 0.370420 0.429400 -37.010345 5197725
H2S -11.328300 0.265898 0.292000 -16.379580 270940
H3COH -23.991137 0.755334 0.818700 -39.762604 8668576
H3CSH -18.167888 0.697794 0.757000 -37.152112 8551390
HCN -16.117008 0.447868 0.496900 -30.767913 5338440
HCO -22.143105 0.404438 0.444700 -25.264958 5140901
HCl -15.530706 0.156990 0.171000 -8.791277 83389
HF -24.794333 0.202576 0.226100 -14.761344 27271
HOCl -31.423955 0.220218 0.264700 -27.912624 5003375
Li2 -0.429030 0.037807 0.038900 -0.685881 20
LiF -24.483186 0.194863 0.222000 -17.028990 30050
LiH -0.779466 0.084809 0.092430 -4.782273 42
N2 -19.835410 0.314422 0.364600 -31.487034 2995498
N2H4 -22.128697 0.611528 0.699600 -55.265985 7312563
NH -10.374955 0.115416 0.133500 -11.347816 19367
NH2 -11.017005 0.258421 0.290400 -20.067280 135451
NH3 -11.686446 0.428816 0.475500 -29.294652 939553
NO -25.793891 0.203376 0.244500 -25.805458 6283996
Na2 -0.381541 0.033087 0.026800 3.945450 42
NaCl -15.184843 0.135946 0.157400 -13.462618 80865
O2 -31.816781 0.156739 0.192400 -22.377521 5570757
OH -16.481147 0.152081 0.170200 -11.369835 32977
P2 -13.023492 0.139309 0.186000 -29.298875 4532735
PH2 -7.657879 0.217697 0.244000 -16.505552 118929
PH3 -8.286026 0.346799 0.389000 -26.481581 857334
S2 -20.256329 0.127706 0.164000 -22.775099 7259979
SO -26.048230 0.153898 0.200700 -29.368798 5584211
SO2 -42.028164 0.303811 0.414400 -69.395986 5055915
Si2 -7.591404 0.095736 0.121000 -15.853532 2075688
Si2H6 -11.270753 0.780813 0.849000 -42.788313 6185768
SiH2_1A1 -4.968424 0.222500 0.243000 -12.864193 37524
SiH2_3B1 -4.938794 0.192869 0.210000 -10.749905 25771
SiH3 -5.578071 0.333101 0.363000 -18.762185 422854
SiH4 -6.222955 0.478939 0.515000 -22.628450 2950551
SiO -19.838076 0.260221 0.306700 -29.166345 4353545
MAD 23.62
MAD = 23.62
QMC with Jastrow
Table
Total E Delta E Reference Error Ndet
Hartree Hartree Hartree kcal/mol
Be -1.007625 0.000014 0.000000 0.000020 21
C -5.431715 0.000065 0.000000 0.000092 456
Cl -14.962307 0.000256 0.000000 0.000362 11994
F -24.193487 0.000257 0.000000 0.000363 5108
H -0.499996 0.000007 0.000000 0.000010 1
Li -0.196329 0.000004 0.000000 0.000006 1
N -9.798226 0.000105 0.000000 0.000149 540
Na -0.182136 0.000008 0.000000 0.000011 1
O -15.900621 0.000176 0.000000 0.000249 2210
P -6.472697 0.000089 0.000000 0.000126 471
S -10.124922 0.000191 0.000000 0.000271 5056
Si -3.765137 0.000063 0.000000 0.000089 521
BeH -1.579924 0.000058 0.072304 0.000060 0.079400 -4.452718 0.037652 220
C2H2 -12.491177 0.001978 0.627755 0.001982 0.642400 -9.189949 1.243661 6454115
C2H4 -13.747858 0.002165 0.884445 0.002169 0.899000 -9.133250 1.360919 5034541
C2H6 -14.980890 0.002993 1.117486 0.002996 1.136900 -12.182781 1.880250 8598467
CH -6.063309 0.000142 0.131598 0.000156 0.133900 -1.444348 0.098110 4515
CH2_1A1 -6.715937 0.000274 0.284230 0.000282 0.288900 -2.930337 0.176733 34672
CH2_3B1 -6.730926 0.000247 0.299220 0.000256 0.304100 -3.062465 0.160633 33937
CH3 -7.415930 0.000433 0.484228 0.000439 0.490800 -4.124162 0.275260 166085
CH3Cl -22.511728 0.003261 0.617719 0.003272 0.631000 -8.333880 2.053169 7333845
CH4 -8.092352 0.001733 0.660654 0.001735 0.670300 -6.052881 1.088669 3099616
CN -15.511536 0.001716 0.281595 0.001721 0.288800 -4.521091 1.079775 4219016
CO -21.740502 0.002046 0.408166 0.002055 0.413700 -3.472682 1.289362 4068758
CO2 -37.838828 0.001777 0.605871 0.001812 0.621400 -9.744893 1.137305 6905562
CS -15.809393 0.002280 0.252755 0.002289 0.274000 -13.331407 1.436248 6400896
Cl2 -30.006770 0.001417 0.082156 0.001507 0.094000 -7.432073 0.945753 6484428
ClF -39.247103 0.001471 0.091309 0.001515 0.100100 -5.516449 0.950520 5740918
ClO -30.948491 0.002849 0.085563 0.002866 0.104700 -12.008590 1.798595 5667562
F2 -48.437580 0.002788 0.050606 0.002835 0.062200 -7.275352 1.779096 5523335
H2CO -22.914591 0.002667 0.582263 0.002674 0.596700 -9.059348 1.677865 5602854
H2O -17.257153 0.000554 0.356541 0.000582 0.371900 -9.637832 0.365219 109904
H2O2 -33.210861 0.001813 0.409628 0.001847 0.429400 -12.406998 1.158935 5197725
H2S -11.410576 0.000694 0.285663 0.000720 0.292000 -3.976713 0.451833 270940
H3COH -24.133288 0.001467 0.800970 0.001480 0.818700 -11.126046 0.928505 8668576
H3CSH -18.293307 0.003131 0.736687 0.003138 0.757000 -12.746473 1.969176 8551390
HCN -16.216313 0.002143 0.486376 0.002146 0.496900 -6.603748 1.346757 5338440
HCO -22.262328 0.002545 0.429996 0.002552 0.444700 -9.226696 1.601523 5140901
HCl -15.630053 0.000503 0.167751 0.000564 0.171000 -2.039062 0.354034 83389
HF -24.908111 0.000426 0.214628 0.000498 0.226100 -7.198764 0.312367 27271
HOCl -31.608392 0.001374 0.245468 0.001409 0.264700 -12.068155 0.883968 5003375
Li2 -0.431300 0.000009 0.038642 0.000012 0.038900 -0.162060 0.007643 20
LiF -24.606552 0.000507 0.216736 0.000568 0.222000 -3.303261 0.356414 30050
LiH -0.788098 0.000017 0.091774 0.000019 0.092430 -0.411737 0.011790 42
N2 -19.949099 0.001829 0.352648 0.001841 0.364600 -7.499767 1.155305 2995498
N2H4 -22.254991 0.001486 0.658557 0.001501 0.699600 -25.754667 0.941605 7312563
NH -10.425927 0.000232 0.127706 0.000255 0.133500 -3.635724 0.159726 19367
NH2 -11.079579 0.000445 0.281362 0.000457 0.290400 -5.671417 0.286744 135451
NH3 -11.758534 0.000858 0.460322 0.000865 0.475500 -9.524365 0.542585 939553
NO -25.925608 0.002478 0.226761 0.002487 0.244500 -11.131121 1.560528 6283996
Na2 -0.390694 0.000021 0.026422 0.000027 0.026800 -0.237078 0.016780 42
NaCl -15.300352 0.001292 0.155910 0.001317 0.157400 -0.935284 0.826560 80865
O2 -31.978613 0.002212 0.177370 0.002240 0.192400 -9.431204 1.405783 5570757
OH -16.563942 0.000322 0.163325 0.000367 0.170200 -4.313827 0.230286 32977
P2 -13.109626 0.002003 0.164231 0.002011 0.186000 -13.660387 1.262016 4532735
PH2 -7.712455 0.000403 0.239766 0.000413 0.244000 -2.656750 0.259404 118929
PH3 -8.350324 0.000878 0.377640 0.000883 0.389000 -7.128757 0.553934 857334
S2 -20.401043 0.002564 0.151199 0.002593 0.164000 -8.032937 1.626850 7259979
SO -26.212229 0.002411 0.186686 0.002425 0.200700 -8.794218 1.521950 5584211
SO2 -42.290926 0.002157 0.364762 0.002194 0.414400 -31.148522 1.377029 5055915
Si2 -7.640979 0.000961 0.110705 0.000969 0.121000 -6.460521 0.608056 2075688
Si2H6 -11.365871 0.002677 0.835623 0.002680 0.849000 -8.394027 1.681992 6185768
SiH2_1A1 -5.006581 0.000257 0.241453 0.000265 0.243000 -0.970756 0.166341 37524
SiH2_3B1 -4.974331 0.000249 0.209203 0.000258 0.210000 -0.499925 0.161639 25771
SiH3 -5.624316 0.000625 0.359192 0.000629 0.363000 -2.389674 0.394463 422854
SiH4 -6.276132 0.001187 0.511013 0.001189 0.515000 -2.502072 0.746197 2950551
SiO -19.954964 0.002217 0.289206 0.002225 0.306700 -10.977712 1.396411 4353545
7.38 1.08
MAD = 7.38 +/- 1.08

Optimal mu

QMC with Jastrow
Table
Total E Delta E Reference Error
Hartree Hartree Hartree kcal/mol
Be -1.007961 0.000022
C -5.432013 0.000206
Cl -14.962307 0.000512
F -24.194931 0.000739
H -0.500022 0.000032
Li -0.196348 0.000020
N -9.798642 0.000312
Na -0.182144 0.000028
O -15.901711 0.000538
P -6.472749 0.000369
S -10.124922 0.000382
Si -3.765137 0.000126
BeH -1.580513 0.000407 0.072529 0.000409 0.079400 -4.311370 0.256387
C2H2 -12.497801 0.001694 0.633731 0.001745 0.642400 -5.440198 1.094694
C2H4 -13.749665 0.003523 0.885550 0.003550 0.899000 -8.440135 2.227440
C2H6 -14.986262 0.003724 1.122103 0.003752 1.136900 -9.285391 2.354431
CH -6.064142 0.000457 0.132106 0.000503 0.133900 -1.125627 0.315451
CH2_1A1 -6.716895 0.001010 0.284838 0.001033 0.288900 -2.549197 0.647975
CH2_3B1 -6.731543 0.000876 0.299486 0.000903 0.304100 -2.895331 0.566423
CH3 -7.416233 0.000531 0.484153 0.000577 0.490800 -4.170871 0.362191
CH3Cl -22.512392 0.004245 0.618006 0.004282 0.631000 -8.153865 2.687107
CH4 -8.095023 0.000712 0.662922 0.000752 0.670300 -4.629957 0.472087
CN -15.513634 0.001488 0.282979 0.001535 0.288800 -3.652924 0.962969
CO -21.742290 0.001696 0.408566 0.001791 0.413700 -3.221699 1.124128
CO2 -37.838828 0.003554 0.603393 0.003719 0.621400 -11.299824 2.333753
CS -15.822821 0.002003 0.265886 0.002050 0.274000 -5.091867 1.286186
Cl2 -30.015283 0.004435 0.090669 0.004552 0.094000 -2.090487 2.856457
ClF -39.247103 0.002942 0.089865 0.003076 0.100100 -6.422690 1.930437
ClO -30.955721 0.003402 0.091703 0.003483 0.104700 -8.155559 2.185336
F2 -48.445326 0.004050 0.055463 0.004311 0.062200 -4.227347 2.705486
H2CO -22.917151 0.003311 0.583383 0.003361 0.596700 -8.356802 2.109346
H2O -17.259143 0.001461 0.357388 0.001558 0.371900 -9.106676 0.977963
H2O2 -33.212018 0.004669 0.408552 0.004792 0.429400 -13.082140 3.007219
H2S -11.410615 0.000390 0.285649 0.000550 0.292000 -3.985504 0.345063
H3COH -24.133288 0.002934 0.799476 0.002993 0.818700 -12.063503 1.877998
H3CSH -18.299331 0.004557 0.742307 0.004580 0.757000 -9.219753 2.873830
HCN -16.220753 0.001826 0.490076 0.001864 0.496900 -4.282254 1.169659
HCO -22.267303 0.003310 0.433557 0.003360 0.444700 -6.992344 2.108338
HCl -15.630371 0.001893 0.168042 0.001961 0.171000 -1.855924 1.230837
HF -24.910464 0.001192 0.215511 0.001403 0.226100 -6.644641 0.880240
HOCl -31.616696 0.004825 0.252656 0.004882 0.264700 -7.557479 3.063281
Li2 -0.431466 0.000036 0.038770 0.000054 0.038900 -0.081451 0.033708
LiF -24.608830 0.001551 0.217551 0.001718 0.222000 -2.791729 1.078113
LiH -0.788766 0.000031 0.092396 0.000049 0.092430 -0.021586 0.030456
N2 -19.952487 0.001049 0.355203 0.001221 0.364600 -5.896962 0.765953
N2H4 -22.269902 0.004250 0.672530 0.004297 0.699600 -16.986696 2.696516
NH -10.426484 0.000798 0.127820 0.000857 0.133500 -3.564320 0.537853
NH2 -11.080989 0.001362 0.282303 0.001399 0.290400 -5.081011 0.877824
NH3 -11.760519 0.000387 0.461811 0.000507 0.475500 -8.589922 0.317897
NO -25.934536 0.002075 0.234183 0.002166 0.244500 -6.474334 1.359054
Na2 -0.391093 0.000166 0.026804 0.000175 0.026800 0.002761 0.109755
NaCl -15.311160 0.005178 0.166709 0.005204 0.157400 5.841616 3.265409
O2 -31.985878 0.002795 0.182456 0.002995 0.192400 -6.240085 1.879195
OH -16.565762 0.001070 0.164028 0.001198 0.170200 -3.872678 0.751627
P2 -13.121588 0.002097 0.176090 0.002223 0.186000 -6.218310 1.395203
PH2 -7.712455 0.000806 0.239662 0.000889 0.244000 -2.722138 0.557797
PH3 -8.350324 0.001756 0.377509 0.001797 0.389000 -7.210717 1.127629
S2 -20.403404 0.003266 0.153560 0.003354 0.164000 -6.551016 2.104848
SO -26.212229 0.004822 0.185596 0.004867 0.200700 -9.477911 3.054056
SO2 -42.299896 0.006614 0.371552 0.006711 0.414400 -26.887737 4.211488
Si2 -7.645724 0.000950 0.115450 0.000983 0.121000 -3.482806 0.616932
Si2H6 -11.373082 0.003867 0.842676 0.003880 0.849000 -3.968499 2.434911
SiH2_1A1 -5.007910 0.000865 0.242729 0.000877 0.243000 -0.169992 0.550061
SiH2_3B1 -4.974640 0.000755 0.209459 0.000768 0.210000 -0.339169 0.482194
SiH3 -5.624316 0.001250 0.359113 0.001260 0.363000 -2.439131 0.790661
SiH4 -6.277691 0.000996 0.512466 0.001012 0.515000 -1.589922 0.634946
SiO -19.963415 0.001961 0.296567 0.002038 0.306700 -6.358245 1.278712
5.84 1.75
MAD = 5.84 +/- 1.75

pVTZ, BFD

CCSD(T)

Table
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
CH -6.056141 0.129627 0.133900 -2.681602
CH2_1A1 -6.705994 0.280436 0.288900 -5.311028
CH2_3B1 -6.722273 0.296716 0.304100 -4.633521
CH3 -7.404435 0.479834 0.490800 -6.880995
CH3Cl -22.480675 0.610676 0.631000 -12.753600
CH4 -8.080865 0.657222 0.670300 -8.206828
CN -15.488160 0.270098 0.288800 -11.735518
CO -21.710194 0.400519 0.413700 -8.271300
CO2 -37.788022 0.596143 0.621400 -15.849245
CS -15.802251 0.259732 0.274000 -8.953503
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
F2 -48.379472 0.052887 0.062200 -5.843976
H2CO -22.885687 0.577926 0.596700 -11.781052
H2O -17.231656 0.351366 0.371900 -12.885154
H2O2 -33.161842 0.399349 0.429400 -18.857479
H2S -11.395638 0.282505 0.292000 -5.958152
H3COH -24.096496 0.790649 0.818700 -17.602030
H3CSH -18.271027 0.732336 0.757000 -15.476709
HCN -16.195829 0.478724 0.496900 -11.405350
HCO -22.235478 0.426760 0.444700 -11.257525
HCl -15.609599 0.165158 0.171000 -3.665860
HF -24.873550 0.211214 0.226100 -9.341166
HOCl -31.571555 0.244910 0.264700 -12.418209
Li2 -0.431324 0.039137 0.038900 0.148744
LiF -24.571797 0.212411 0.222000 -6.016966
LiH -0.786075 0.090939 0.092430 -0.935801
N2 -19.923964 0.342783 0.364600 -13.690245
N2H4 -22.232092 0.654740 0.699600 -28.150360
NH -10.413905 0.124271 0.133500 -5.791039
NH2 -11.064019 0.275343 0.290400 -9.448561
NH3 -11.740597 0.452878 0.475500 -14.195353
NO -25.898524 0.225730 0.244500 -11.778343
Na2 -0.390139 0.026540 0.026800 -0.163335
NaCl -15.275523 0.148325 0.157400 -5.694556
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
SO -26.182182 0.184931 0.200700 -9.895046
SO2 -42.259095 0.379640 0.414400 -21.811970
Si2 -7.636796 0.111266 0.121000 -6.107879
Si2H6 -11.357558 0.837770 0.849000 -7.046836
SiH2_1A1 -5.001166 0.240315 0.243000 -1.684898
SiH2_3B1 -4.969181 0.208330 0.210000 -1.047681
SiH3 -5.617793 0.357899 0.363000 -3.201007
SiH4 -6.269768 0.510831 0.515000 -2.615881
SiO -19.935621 0.290652 0.306700 -10.070160
MAD 9.11
MAD = 9.11

DFT

PBE
Table
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
CH -6.051717 0.135139 0.133900 0.777688
CH2_1A1 -6.697363 0.283326 0.288900 -3.497800
CH2_3B1 -6.728559 0.314522 0.304100 6.539772
CH3 -7.408198 0.496701 0.490800 3.702898
CH3Cl -22.488662 0.632970 0.631000 1.236350
CH4 -8.079635 0.670679 0.670300 0.237715
CN -15.509687 0.303328 0.288800 9.116634
CO -21.732795 0.413881 0.413700 0.113545
CO2 -37.857917 0.639206 0.621400 11.173671
CS -15.808394 0.275919 0.274000 1.204396
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
F2 -48.457231 0.070838 0.062200 5.420598
H2CO -22.917097 0.603264 0.596700 4.118822
H2O -17.252686 0.357971 0.371900 -8.740856
H2O2 -33.216050 0.421539 0.429400 -4.932762
H2S -11.396219 0.287944 0.292000 -2.545448
H3COH -24.124195 0.815443 0.818700 -2.043976
H3CSH -18.279257 0.756944 0.757000 -0.034932
HCN -16.211030 0.507212 0.496900 6.470739
HCO -22.272333 0.455960 0.444700 7.065490
HCl -15.608881 0.167227 0.171000 -2.367787
HF -24.903909 0.213253 0.226100 -8.061664
HOCl -31.605991 0.264541 0.264700 -0.100055
Li2 -0.428730 0.027355 0.038900 -7.244695
LiF -24.607418 0.213534 0.222000 -5.312317
LiH -0.783761 0.085614 0.092430 -4.277016
N2 -19.944031 0.369549 0.364600 3.105646
N2H4 -22.260667 0.696348 0.699600 -2.040800
NH -10.424248 0.139547 0.133500 3.794796
NH2 -11.076950 0.294791 0.290400 2.755123
NH3 -11.750531 0.470912 0.475500 -2.878996
NO -25.943718 0.256682 0.244500 7.644064
Na2 -0.393856 0.018882 0.026800 -4.968665
NaCl -15.278649 0.146967 0.157400 -6.546793
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
SO -26.225336 0.212184 0.200700 7.206144
SO2 -42.334579 0.421631 0.414400 4.537734
Si2 -7.656755 0.126741 0.121000 3.602451
Si2H6 -11.347111 0.832340 0.849000 -10.454500
SiH2_1A1 -4.997928 0.238002 0.243000 -3.136498
SiH2_3B1 -4.973696 0.213769 0.210000 2.365398
SiH3 -5.615863 0.358477 0.363000 -2.838362
SiH4 -6.259303 0.504458 0.515000 -6.615368
SiO -19.964948 0.300145 0.306700 -4.113561
4.57
MAD = 4.57
BLYP
Table
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
CH -6.042774 0.135595 0.133900 1.063769
CH2_1A1 -6.685429 0.283108 0.288900 -3.634447
CH2_3B1 -6.705222 0.302901 0.304100 -0.752635
CH3 -7.384027 0.486563 0.490800 -2.659044
CH3Cl -22.426873 0.610143 0.631000 -13.088176
CH4 -8.051779 0.659172 0.670300 -6.983033
CN -15.473092 0.287482 0.288800 -0.826773
CO -21.705111 0.397465 0.413700 -10.187534
CO2 -37.806732 0.603475 0.621400 -11.248075
CS -15.760496 0.260665 0.274000 -8.367819
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
F2 -48.456313 0.064907 0.062200 1.698944
H2CO -22.881225 0.583293 0.596700 -8.413018
H2O -17.237978 0.352081 0.371900 -12.436373
H2O2 -33.189432 0.407925 0.429400 -13.475759
H2S -11.363324 0.285243 0.292000 -4.240357
H3COH -24.080384 0.792166 0.818700 -16.650319
H3CSH -18.213982 0.733579 0.757000 -14.696914
HCN -16.172336 0.491583 0.496900 -3.336267
HCO -22.239825 0.437036 0.444700 -4.809541
HCl -15.578024 0.163615 0.171000 -4.634269
HF -24.900105 0.209259 0.226100 -10.568046
HOCl -31.560892 0.250872 0.264700 -8.677149
Li2 -0.423039 0.030210 0.038900 -5.453102
LiF -24.606894 0.214776 0.222000 -4.533028
LiH -0.786019 0.094462 0.092430 1.274872
N2 -19.908692 0.361542 0.364600 -1.918770
N2H4 -22.209436 0.681714 0.699600 -11.223336
NH -10.409081 0.140364 0.133500 4.306933
NH2 -11.058095 0.294235 0.290400 2.406227
NH3 -11.726008 0.467004 0.475500 -5.331044
NO -25.914237 0.245052 0.244500 0.346439
Na2 -0.387892 0.021306 0.026800 -3.447793
NaCl -15.248963 0.146404 0.157400 -6.900326
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
SO -26.183279 0.199872 0.200700 -0.519508
SO2 -42.274016 0.394998 0.414400 -12.174640
Si2 -7.609889 0.118058 0.121000 -1.846244
Si2H6 -11.301180 0.838491 0.849000 -6.594540
SiH2_1A1 -4.981718 0.245516 0.243000 1.578798
SiH2_3B1 -4.950108 0.213906 0.210000 2.451146
SiH3 -5.595816 0.364471 0.363000 0.923186
SiH4 -6.241116 0.514629 0.515000 -0.232952
SiO -19.938421 0.296894 0.306700 -6.153216
5.58
MAD = 5.58
PBE0
Table
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
CH -6.053762 0.132501 0.133900 -0.878119
CH2_1A1 -6.700648 0.279961 0.288900 -5.609285
CH2_3B1 -6.733658 0.312971 0.304100 5.566845
CH3 -7.414741 0.494629 0.490800 2.402552
CH3Cl -22.497175 0.626590 0.631000 -2.767530
CH4 -8.087640 0.668102 0.670300 -1.378975
CN -15.491495 0.277853 0.288800 -6.869428
CO -21.719381 0.397198 0.413700 -10.355225
CO2 -37.829845 0.607314 0.621400 -8.839069
CS -15.800526 0.260403 0.274000 -8.532254
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
F2 -48.427906 0.044044 0.062200 -11.392800
H2CO -22.906759 0.585725 0.596700 -6.886885
H2O -17.248357 0.349159 0.371900 -14.270335
H2O2 -33.195453 0.395908 0.429400 -21.016443
H2S -11.401668 0.284530 0.292000 -4.687354
H3COH -24.122893 0.803008 0.818700 -9.846612
H3CSH -18.287977 0.750152 0.757000 -4.297097
HCN -16.200224 0.487156 0.496900 -6.114165
HCO -22.258027 0.436419 0.444700 -5.196545
HCl -15.614960 0.165061 0.171000 -3.726559
HF -24.898354 0.206998 0.226100 -11.986513
HOCl -31.597823 0.247577 0.264700 -10.744900
Li2 -0.429693 0.027640 0.038900 -7.065499
LiF -24.596813 0.203856 0.222000 -11.385494
LiH -0.784788 0.084336 0.092430 -5.079099
N2 -19.928903 0.345292 0.364600 -12.116270
N2H4 -22.257466 0.676153 0.699600 -14.713280
NH -10.425865 0.134634 0.133500 0.711350
NH2 -11.077845 0.287188 0.290400 -2.015515
NH3 -11.751984 0.461902 0.475500 -8.532720
NO -25.923450 0.231297 0.244500 -8.285315
Na2 -0.394033 0.018873 0.026800 -4.974234
NaCl -15.283835 0.145782 0.157400 -7.290276
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
SO -26.211842 0.193207 0.200700 -4.701706
SO2 -42.303546 0.384565 0.414400 -18.721908
Si2 -7.653405 0.120635 0.121000 -0.229187
Si2H6 -11.363882 0.834559 0.849000 -9.061833
SiH2_1A1 -5.001358 0.236123 0.243000 -4.315690
SiH2_3B1 -4.978607 0.213371 0.210000 2.115412
SiH3 -5.623570 0.358908 0.363000 -2.567531
SiH4 -6.269705 0.505619 0.515000 -5.886768
SiO -19.948316 0.281583 0.306700 -15.760880
6.40
MAD = 6.40
B3LYP
Table
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
CH -6.068218 0.135393 0.133900 0.936957
CH2_1A1 -6.718234 0.285162 0.288900 -2.345487
CH2_3B1 -6.738986 0.305914 0.304100 1.138201
CH3 -7.424792 0.491474 0.490800 0.422772
CH3Cl -22.509544 0.615972 0.631000 -9.430071
CH4 -8.100245 0.666680 0.670300 -2.271412
CN -15.505811 0.272167 0.288800 -10.437318
CO -21.747159 0.391502 0.413700 -13.929547
CO2 -37.870086 0.591351 0.621400 -18.855819
CS -15.808673 0.254014 0.274000 -12.541678
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
F2 -48.501355 0.048629 0.062200 -8.515754
H2CO -22.936484 0.580334 0.596700 -10.269904
H2O -17.275461 0.351890 0.371900 -12.556392
H2O2 -33.245379 0.398729 0.429400 -19.246046
H2S -11.410104 0.287530 0.292000 -2.804710
H3COH -24.153635 0.796992 0.818700 -13.621906
H3CSH -18.296977 0.741331 0.757000 -9.832294
HCN -16.217584 0.483693 0.496900 -8.287407
HCO -22.285837 0.429934 0.444700 -9.266125
HCl -15.625330 0.164831 0.171000 -3.871087
HF -24.935022 0.208413 0.226100 -11.098820
HOCl -31.628720 0.245143 0.264700 -12.272272
Li2 -0.432351 0.031357 0.038900 -4.733448
LiF -24.637498 0.210638 0.222000 -7.129861
LiH -0.795469 0.094726 0.092430 1.440471
N2 -19.950292 0.348162 0.364600 -10.315058
N2H4 -22.282112 0.678996 0.699600 -12.929499
NH -10.439126 0.137814 0.133500 2.707283
NH2 -11.093834 0.292276 0.290400 1.177336
NH3 -11.769157 0.467352 0.475500 -5.113110
NO -25.955135 0.230992 0.244500 -8.476416
Na2 -0.396296 0.022136 0.026800 -2.926456
NaCl -15.295499 0.148166 0.157400 -5.794155
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
SO -26.235507 0.190348 0.200700 -6.495673
SO2 -42.346045 0.377809 0.414400 -22.961482
Si2 -7.649142 0.116040 0.121000 -3.112604
Si2H6 -11.387458 0.852876 0.849000 2.432198
SiH2_1A1 -5.014671 0.247626 0.243000 2.903058
SiH2_3B1 -4.983754 0.216709 0.210000 4.210211
SiH3 -5.636906 0.369615 0.363000 4.150912
SiH4 -6.289854 0.522317 0.515000 4.591301
SiO -19.977315 0.287685 0.306700 -11.931853
7.27
MAD = 7.27

$\mu=0$

CIPSI
Table
e_cal ae_cal ae_nr ae_diff Ndet
Hartree Hartree Hartree kcal/mol
Be -0.995992 5
C -5.415558 15
Cl -14.940443 16
F -24.189715 31
H -0.500912 1
Li -0.196167 1
N -9.782786 29
Na -0.181859 1
O -15.894323 49
P -6.462420 13
S -10.109303 19
Si -3.762540 9
BeH -1.578351 0.081447 0.079400 1.284579 13
C2H2 -12.486658 0.653717 0.642400 7.101799 47
C2H4 -13.734919 0.900154 0.899000 0.724062 95
C2H6 -14.964457 1.127868 1.136900 -5.667860 191
CH -6.048645 0.132174 0.133900 -1.082932 33
CH2_1A1 -6.697257 0.279875 0.288900 -5.663400 47
CH2_3B1 -6.720982 0.303599 0.304100 -0.314363 73
CH3 -7.404619 0.486325 0.490800 -2.808176 72
CH3Cl -22.488560 0.629822 0.631000 -0.738983 191
CH4 -8.079908 0.660702 0.670300 -6.023073 95
CN -15.505024 0.306679 0.288800 11.219545 84
CO -21.732585 0.422703 0.413700 5.649403 95
CO2 -37.857754 0.653548 0.621400 20.173326 191
CS -15.808316 0.283454 0.274000 5.932583 95
Cl2 -29.988360 0.107474 0.094000 8.455052 47
ClF -39.243422 0.113264 0.100100 8.260677 95
ClO -30.958747 0.123980 0.104700 12.098658 240
F2 -48.456767 0.077338 0.062200 9.498968 47
H2CO -22.916997 0.605291 0.596700 5.390807 191
H2O -17.252411 0.356263 0.371900 -9.812252 23
H2O2 -33.215957 0.425486 0.429400 -2.455895 191
H2S -11.396005 0.284877 0.292000 -4.469499 23
H3COH -24.124753 0.811223 0.818700 -4.691679 383
H3CSH -18.278207 0.749697 0.757000 -4.582609 383
HCN -16.210857 0.511600 0.496900 9.224172 95
HCO -22.269427 0.458633 0.444700 8.743064 299
HCl -15.608318 0.166963 0.171000 -2.532958 11
HF -24.903995 0.213369 0.226100 -7.988970 47
HOCl -31.605570 0.269892 0.264700 3.258070 191
Li2 -0.428677 0.036343 0.038900 -1.604381 5
LiF -24.606297 0.220415 0.222000 -0.994505 23
LiH -0.783411 0.086332 0.092430 -3.826415 5
N2 -19.943963 0.378390 0.364600 8.653352 47
N2H4 -22.260976 0.691755 0.699600 -4.922720 383
NH -10.418508 0.134810 0.133500 0.821781 81
NH2 -11.073200 0.288590 0.290400 -1.136001 71
NH3 -11.750439 0.464916 0.475500 -6.641476 23
NO -25.940809 0.263699 0.244500 12.047451 157
Na2 -0.393635 0.029917 0.026800 1.956080 5
NaCl -15.277559 0.155257 0.157400 -1.344670 11
O2 -32.004245 0.215599 0.192400 14.557367 90
OH -16.560764 0.165529 0.170200 -2.931389 73
P2 -13.116300 0.191460 0.186000 3.426198 23
PH2 -7.703892 0.239648 0.244000 -2.730835 72
PH3 -8.339400 0.374244 0.389000 -9.259387 47
S2 -20.400926 0.182319 0.164000 11.495056 91
SO -26.221277 0.217650 0.200700 10.636558 167
SO2 -42.334377 0.436426 0.414400 13.821823 384
Si2 -7.651773 0.126693 0.121000 3.572196 43
Si2H6 -11.345989 0.815437 0.849000 -21.061197 191
SiH2_1A1 -4.997705 0.233341 0.243000 -6.061354 47
SiH2_3B1 -4.968252 0.203888 0.210000 -3.835575 67
SiH3 -5.612396 0.347120 0.363000 -9.965140 137
SiH4 -6.259889 0.493701 0.515000 -13.365151 95
SiO -19.964628 0.307765 0.306700 0.668260 47
MAD 6.31
MAD = 6.31
QMC with Jastrow
Table
Total E Delta E Reference Error Ndet
Hartree Hartree Hartree kcal/mol
Be -0.997691 0.000015 0.000000 0.000021 5
C -5.417028 0.000023 0.000000 0.000033 15
Cl -14.941519 0.000042 0.000000 0.000060 16
F -24.189637 0.000067 0.000000 0.000095 31
H -0.500002 0.000008 0.000000 0.000011 1
Li -0.196419 0.000002 0.000000 0.000003 1
N -9.789446 0.000116 0.000000 0.000164 29
Na -0.182142 0.000003 0.000000 0.000004 1
O -15.893331 0.000156 0.000000 0.000220 49
P -6.462465 0.000029 0.000000 0.000042 13
S -10.108990 0.000033 0.000000 0.000047 19
Si -3.758559 0.000026 0.000000 0.000037 9
BeH -1.587371 0.000685 0.089678 0.000685 0.079400 6.449530 0.430013 13
C2H2 -12.491119 0.000143 0.657059 0.000151 0.642400 9.198847 0.094977 47
C2H4 -13.744313 0.000153 0.910249 0.000163 0.899000 7.058664 0.102040 95
C2H6 -14.985780 0.000267 1.151713 0.000275 1.136900 9.295102 0.172290 191
CH -6.049921 0.000042 0.132891 0.000048 0.133900 -0.633032 0.030199 33
CH2_1A1 -6.705087 0.000064 0.288055 0.000070 0.288900 -0.530061 0.044019 47
CH2_3B1 -6.726587 0.000039 0.309555 0.000048 0.304100 3.423191 0.030193 73
CH3 -7.414304 0.000072 0.497270 0.000079 0.490800 4.060166 0.049375 72
CH3Cl -22.492938 0.000675 0.634386 0.000677 0.631000 2.124594 0.425075 191
CH4 -8.094450 0.000070 0.677415 0.000080 0.670300 4.464655 0.050041 95
CN -15.488826 0.000099 0.282352 0.000154 0.288800 -4.046143 0.096917 84
CO -21.724654 0.000105 0.414295 0.000189 0.413700 0.373618 0.118741 95
CO2 -37.830280 0.000259 0.626591 0.000406 0.621400 3.257186 0.254561 191
CS -15.795598 0.000131 0.269580 0.000138 0.274000 -2.773893 0.086306 95
Cl2 -29.976179 0.000188 0.093141 0.000206 0.094000 -0.538747 0.129335 47
ClF -39.225737 0.000248 0.094581 0.000260 0.100100 -3.463180 0.163182 95
ClO -30.932152 0.000271 0.097302 0.000315 0.104700 -4.642333 0.197734 240
F2 -48.426862 0.001154 0.047588 0.001161 0.062200 -9.169431 0.728730 47
H2CO -22.910378 0.000231 0.600016 0.000280 0.596700 2.080514 0.175622 191
H2O -17.256879 0.000058 0.363544 0.000167 0.371900 -5.243288 0.104655 23
H2O2 -33.198133 0.000311 0.411468 0.000440 0.429400 -11.252768 0.276385 191
H2S -11.398220 0.000062 0.289227 0.000072 0.292000 -1.740360 0.045276 23
H3COH -24.131832 0.000446 0.821466 0.000474 0.818700 1.735401 0.297488 383
H3CSH -18.285696 0.000340 0.759671 0.000344 0.757000 1.676056 0.215762 383
HCN -16.206981 0.000106 0.500506 0.000159 0.496900 2.262684 0.099662 95
HCO -22.254871 0.000219 0.444511 0.000270 0.444700 -0.118796 0.169367 299
HCl -15.611015 0.000052 0.169494 0.000067 0.171000 -0.944764 0.042175 11
HF -24.908333 0.000114 0.218694 0.000133 0.226100 -4.647615 0.083317 47
HOCl -31.591584 0.000264 0.256733 0.000310 0.264700 -4.999669 0.194331 191
Li2 -0.427761 0.000012 0.034924 0.000013 0.038900 -2.494725 0.007906 5
LiF -24.609167 0.000104 0.223111 0.000124 0.222000 0.697301 0.077810 23
LiH -0.788072 0.000014 0.091652 0.000016 0.092430 -0.488367 0.010340 5
N2 -19.933846 0.000123 0.354955 0.000262 0.364600 -6.052491 0.164617 47
N2H4 -22.262509 0.000229 0.683610 0.000327 0.699600 -10.033741 0.205384 383
NH -10.418696 0.000055 0.129248 0.000129 0.133500 -2.667891 0.080786 81
NH2 -11.075456 0.000060 0.286006 0.000131 0.290400 -2.756996 0.082387 71
NH3 -11.758903 0.000071 0.469451 0.000138 0.475500 -3.795498 0.086373 23
NO -25.914957 0.000143 0.232181 0.000241 0.244500 -7.730181 0.151360 157
Na2 -0.391236 0.000015 0.026952 0.000016 0.026800 0.095162 0.009813 5
NaCl -15.281468 0.000073 0.157807 0.000084 0.157400 0.255489 0.052819 11
O2 -31.970240 0.000181 0.183579 0.000360 0.192400 -5.535555 0.226038 90
OH -16.559080 0.000074 0.165748 0.000172 0.170200 -2.793854 0.108167 73
P2 -13.100373 0.000070 0.175443 0.000091 0.186000 -6.624373 0.057243 23
PH2 -7.704866 0.000059 0.242398 0.000068 0.244000 -1.005493 0.042425 72
PH3 -8.344545 0.000060 0.382074 0.000071 0.389000 -4.345991 0.044616 47
S2 -20.379447 0.000128 0.161467 0.000144 0.164000 -1.589492 0.090531 91
SO -26.199816 0.000166 0.197496 0.000230 0.200700 -2.010676 0.144225 167
SO2 -42.301927 0.000561 0.406276 0.000642 0.414400 -5.097743 0.402960 384
Si2 -7.632480 0.000083 0.115361 0.000098 0.121000 -3.538251 0.061258 43
Si2H6 -11.371770 0.000425 0.854641 0.000431 0.849000 3.539634 0.270357 191
SiH2_1A1 -5.002718 0.000059 0.244155 0.000066 0.243000 0.724775 0.041604 47
SiH2_3B1 -4.971805 0.000060 0.213242 0.000067 0.210000 2.034166 0.042232 67
SiH3 -5.623075 0.000093 0.364510 0.000100 0.363000 0.947580 0.062550 137
SiH4 -6.277757 0.000145 0.519191 0.000151 0.515000 2.629616 0.094560 95
SiO -19.955719 0.000131 0.303829 0.000205 0.306700 -1.801746 0.128826 47
3.52 0.19
MAD = 3.52 +/- 0.19

$\mu=1/4$

CIPSI
Table
e_cal ae_cal ae_nr ae_diff Ndet
Hartree Hartree Hartree kcal/mol
Be -0.994638 13
C -5.418798 18
Cl -14.939612 127
F -24.191803 31
H -0.498892 1
Li -0.198879 1
N -9.787920 29
Na -0.184562 1
O -15.896821 42
P -6.462610 61
S -10.108434 122
Si -3.760535 55
BeH -1.580067 0.086537 0.079400 4.478799 13
C2H2 -12.488247 0.652867 0.642400 6.568077 740
C2H4 -13.737941 0.904777 0.899000 3.625083 904
C2H6 -14.971590 1.140641 1.136900 2.347662 6100
CH -6.049247 0.131557 0.133900 -1.470090 66
CH2_1A1 -6.698159 0.281577 0.288900 -4.595339 171
CH2_3B1 -6.723904 0.307321 0.304100 2.021468 145
CH3 -7.407165 0.491690 0.490800 0.558782 162
CH3Cl -22.488919 0.633833 0.631000 1.777928 7505
CH4 -8.082097 0.667731 0.670300 -1.612386 411
CN -15.500503 0.293785 0.288800 3.128016 631
CO -21.736860 0.421241 0.413700 4.731779 410
CO2 -37.860561 0.648121 0.621400 16.767976 1516
CS -15.801669 0.274437 0.274000 0.274226 2396
Cl2 -29.982036 0.102812 0.094000 5.529465 2816
ClF -39.243721 0.112307 0.100100 7.659794 795
ClO -30.955604 0.119172 0.104700 9.081158 1948
F2 -48.459597 0.075991 0.062200 8.654136 90
H2CO -22.920253 0.606850 0.596700 6.369094 763
H2O -17.255917 0.361313 0.371900 -6.643652 47
H2O2 -33.221051 0.429625 0.429400 0.141428 673
H2S -11.392667 0.286450 0.292000 -3.482939 337
H3COH -24.132017 0.820830 0.818700 1.336494 3021
H3CSH -18.278197 0.755397 0.757000 -1.005804 16693
HCN -16.212193 0.506583 0.496900 6.076107 939
HCO -22.272113 0.457603 0.444700 8.096455 1414
HCl -15.606246 0.167743 0.171000 -2.044105 184
HF -24.907592 0.216897 0.226100 -5.775072 46
HOCl -31.605676 0.270351 0.264700 3.546025 1785
Li2 -0.427789 0.030031 0.038900 -5.565398 11
LiF -24.612130 0.221448 0.222000 -0.346485 23
LiH -0.785226 0.087455 0.092430 -3.122037 5
N2 -19.946137 0.370297 0.364600 3.574839 206
N2H4 -22.267523 0.696115 0.699600 -2.186674 10976
NH -10.420498 0.133686 0.133500 0.116507 83
NH2 -11.075118 0.289414 0.290400 -0.618891 152
NH3 -11.753609 0.469013 0.475500 -4.070381 192
NO -25.943535 0.258795 0.244500 8.969957 344
Na2 -0.390144 0.021020 0.026800 -3.627266 11
NaCl -15.278156 0.153981 0.157400 -2.145167 386
O2 -32.006548 0.212906 0.192400 12.867864 170
OH -16.563056 0.167343 0.170200 -1.792747 78
P2 -13.101771 0.176550 0.186000 -5.929775 2543
PH2 -7.700424 0.240030 0.244000 -2.491448 610
PH3 -8.335707 0.376421 0.389000 -7.893557 889
S2 -20.389744 0.172876 0.164000 5.569710 4209
SO -26.219941 0.214686 0.200700 8.776544 2239
SO2 -42.335431 0.433355 0.414400 11.894683 12283
Si2 -7.635373 0.114303 0.121000 -4.202640 2332
Si2H6 -11.347478 0.833056 0.849000 -10.005301 29250
SiH2_1A1 -4.994242 0.235923 0.243000 -4.441145 302
SiH2_3B1 -4.967755 0.209435 0.210000 -0.354267 269
SiH3 -5.612778 0.355567 0.363000 -4.664510 1302
SiH4 -6.260591 0.504488 0.515000 -6.596281 2019
SiO -19.964953 0.307597 0.306700 0.562795 845
MAD 4.58
MAD = 4.58
QMC with Jastrow
Table
Total E Delta E Reference Error Ndet
Hartree Hartree Hartree kcal/mol
Be -1.001590 0.000043 0.000000 0.000061 13
C -5.417927 0.000054 0.000000 0.000077 18
Cl -14.944713 0.000094 0.000000 0.000132 127
F -24.189771 0.000124 0.000000 0.000175 31
H -0.500003 0.000003 0.000000 0.000005 1
Li -0.196326 0.000001 0.000000 0.000002 1
N -9.789147 0.000096 0.000000 0.000136 29
Na -0.182144 0.000002 0.000000 0.000002 1
O -15.892839 0.000100 0.000000 0.000141 42
P -6.464868 0.000110 0.000000 0.000155 61
S -10.111848 0.000104 0.000000 0.000147 122
Si -3.760170 0.000093 0.000000 0.000131 55
BeH -1.587681 0.000968 0.086088 0.000969 0.079400 4.196953 0.608289 13
C2H2 -12.494217 0.000740 0.658358 0.000748 0.642400 10.013558 0.469329 740
C2H4 -13.746026 0.000731 0.910159 0.000739 0.899000 7.002674 0.463846 904
C2H6 -14.985624 0.001553 1.149751 0.001557 1.136900 8.064219 0.977011 6100
CH -6.051869 0.000149 0.133939 0.000158 0.133900 0.024473 0.099450 66
CH2_1A1 -6.707438 0.000168 0.289504 0.000177 0.288900 0.379233 0.110949 171
CH2_3B1 -6.727000 0.000195 0.309066 0.000202 0.304100 3.116501 0.127051 145
CH3 -7.414502 0.000267 0.496566 0.000273 0.490800 3.618093 0.171155 162
CH3Cl -22.497204 0.000814 0.634555 0.000821 0.631000 2.230530 0.515259 7505
CH4 -8.094889 0.000260 0.676949 0.000266 0.670300 4.172378 0.166671 411
CN -15.493316 0.000323 0.286242 0.000342 0.288800 -1.605145 0.214493 631
CO -21.727277 0.000591 0.416512 0.000602 0.413700 1.764715 0.377752 410
CO2 -37.834494 0.001061 0.630891 0.001081 0.621400 5.955412 0.678100 1516
CS -15.801754 0.000473 0.271980 0.000487 0.274000 -1.267778 0.305696 2396
Cl2 -29.983444 0.000262 0.094019 0.000322 0.094000 0.011860 0.202027 2816
ClF -39.230571 0.001266 0.096087 0.001275 0.100100 -2.518353 0.800330 795
ClO -30.938412 0.001326 0.100861 0.001333 0.104700 -2.409223 0.836426 1948
F2 -48.427172 0.001422 0.047629 0.001443 0.062200 -9.143526 0.905584 90
H2CO -22.912668 0.000971 0.601896 0.000978 0.596700 3.260448 0.613736 763
H2O -17.256742 0.000138 0.363897 0.000170 0.371900 -5.021915 0.106972 47
H2O2 -33.198202 0.001182 0.412518 0.001199 0.429400 -10.593674 0.752184 673
H2S -11.401024 0.000473 0.289170 0.000485 0.292000 -1.775791 0.304069 337
H3COH -24.134729 0.001455 0.823950 0.001459 0.818700 3.294480 0.915545 3021
H3CSH -18.292972 0.003027 0.763185 0.003029 0.757000 3.881053 1.900931 16693
HCN -16.209478 0.000514 0.502401 0.000525 0.496900 3.451700 0.329653 939
HCO -22.258099 0.001179 0.447330 0.001185 0.444700 1.650410 0.743419 1414
HCl -15.614199 0.000231 0.169483 0.000249 0.171000 -0.951770 0.156484 184
HF -24.908326 0.000208 0.218551 0.000242 0.226100 -4.737052 0.151753 46
HOCl -31.595232 0.000915 0.257677 0.000925 0.264700 -4.406973 0.580448 1785
Li2 -0.430590 0.000038 0.037938 0.000038 0.038900 -0.603381 0.023999 11
LiF -24.609057 0.000282 0.222960 0.000308 0.222000 0.602284 0.193372 23
LiH -0.788100 0.000043 0.091771 0.000043 0.092430 -0.413476 0.027256 5
N2 -19.936311 0.000241 0.358017 0.000309 0.364600 -4.130596 0.193700 206
N2H4 -22.258558 0.003514 0.680251 0.003519 0.699600 -12.141860 2.208304 10976
NH -10.419077 0.000161 0.129926 0.000187 0.133500 -2.242480 0.117556 83
NH2 -11.075986 0.000352 0.286832 0.000365 0.290400 -2.238731 0.229197 152
NH3 -11.759396 0.000193 0.470239 0.000216 0.475500 -3.301221 0.135443 192
NO -25.917099 0.000589 0.235113 0.000605 0.244500 -5.890165 0.379432 344
Na2 -0.390920 0.000014 0.026633 0.000015 0.026800 -0.104782 0.009254 11
NaCl -15.285027 0.000353 0.158171 0.000365 0.157400 0.483649 0.229282 386
O2 -31.972286 0.000872 0.186609 0.000894 0.192400 -3.634100 0.561121 170
OH -16.559185 0.000093 0.166343 0.000137 0.170200 -2.420451 0.085823 78
P2 -13.106552 0.000585 0.176816 0.000625 0.186000 -5.762973 0.392082 2543
PH2 -7.707343 0.000267 0.242468 0.000288 0.244000 -0.961238 0.180987 610
PH3 -8.346722 0.000297 0.381844 0.000317 0.389000 -4.490361 0.199092 889
S2 -20.383884 0.000874 0.160189 0.000899 0.164000 -2.391634 0.563876 4209
SO -26.204030 0.000807 0.199344 0.000820 0.200700 -0.851098 0.514585 2239
SO2 -42.296103 0.005871 0.398578 0.005875 0.414400 -9.928614 3.686681 12283
Si2 -7.636762 0.000526 0.116423 0.000558 0.121000 -2.872118 0.350000 2332
Si2H6 -11.374302 0.001091 0.853943 0.001107 0.849000 3.101642 0.694596 29250
SiH2_1A1 -5.004371 0.000299 0.244195 0.000313 0.243000 0.750010 0.196653 302
SiH2_3B1 -4.973388 0.000238 0.213212 0.000256 0.210000 2.015474 0.160451 269
SiH3 -5.625027 0.000373 0.364848 0.000385 0.363000 1.159498 0.241336 1302
SiH4 -6.279817 0.000685 0.519634 0.000691 0.515000 2.908075 0.433856 2019
SiO -19.958859 0.000768 0.305851 0.000780 0.306700 -0.532719 0.489741 845
3.39 0.77
MAD = 3.39 +/- 0.77

$\mu=1/2$

CIPSI
Table
e_cal ae_cal ae_nr ae_diff Ndet
Hartree Hartree Hartree kcal/mol
Be -0.998262 11
C -5.426287 142
Cl -14.945871 1745
F -24.216187 332
H -0.502296 1
Li -0.196739 1
N -9.802906 278
Na -0.182371 1
O -15.914975 369
P -6.465047 659
S -10.111838 1094
Si -3.759602 273
BeH -1.582425 0.081867 0.079400 1.547929 141
C2H2 -12.491868 0.634701 0.642400 -4.831432 24583
C2H4 -13.744979 0.883220 0.899000 -9.902176 48984
C2H6 -14.984867 1.118515 1.136900 -11.536821 387245
CH -6.054906 0.126323 0.133900 -4.754955 1207
CH2_1A1 -6.704228 0.273349 0.288900 -9.758615 1463
CH2_3B1 -6.732656 0.301776 0.304100 -1.458423 2609
CH3 -7.415705 0.482530 0.490800 -5.189750 3357
CH3Cl -22.496886 0.617839 0.631000 -8.258935 401797
CH4 -8.091636 0.656164 0.670300 -8.870454 27417
CN -15.500623 0.271430 0.288800 -10.899857 22915
CO -21.746748 0.405486 0.413700 -5.154533 10430
CO2 -37.874991 0.618753 0.621400 -1.660920 92560
CS -15.799741 0.261616 0.274000 -7.771368 149631
Cl2 -29.984427 0.092684 0.094000 -0.825724 188008
ClF -39.259993 0.097935 0.100100 -1.358376 46952
ClO -30.961899 0.101053 0.104700 -2.288617 87113
F2 -48.486273 0.053899 0.062200 -5.208688 8432
H2CO -22.931847 0.585993 0.596700 -6.719052 43317
H2O -17.271322 0.351755 0.371900 -12.641249 1685
H2O2 -33.239150 0.404607 0.429400 -15.557645 91645
H2S -11.395645 0.279215 0.292000 -8.022687 5996
H3COH -24.150723 0.800276 0.818700 -11.561197 145275
H3CSH -18.285085 0.737775 0.757000 -12.063768 1661290
HCN -16.216291 0.484802 0.496900 -7.591671 37520
HCO -22.281172 0.437613 0.444700 -4.447041 103416
HCl -15.611645 0.163478 0.171000 -4.720164 6332
HF -24.930165 0.211682 0.226100 -9.047528 1228
HOCl -31.616075 0.252932 0.264700 -7.384381 97849
Li2 -0.429005 0.035528 0.038900 -2.116218 11
LiF -24.633580 0.220654 0.222000 -0.844350 881
LiH -0.785530 0.086495 0.092430 -3.724376 11
N2 -19.952279 0.346468 0.364600 -11.377891 8914
N2H4 -22.281405 0.666410 0.699600 -20.827273 202086
NH -10.431265 0.126064 0.133500 -4.666383 1194
NH2 -11.085105 0.277607 0.290400 -8.027840 4200
NH3 -11.764141 0.454347 0.475500 -13.273966 6186
NO -25.953965 0.236084 0.244500 -5.280981 22374
Na2 -0.389555 0.024814 0.026800 -1.246371 11
NaCl -15.283496 0.155254 0.157400 -1.346838 5758
O2 -32.020282 0.190331 0.192400 -1.298124 19081
OH -16.579077 0.161805 0.170200 -5.267788 1692
P2 -13.097941 0.167847 0.186000 -11.390941 220607
PH2 -7.702488 0.232850 0.244000 -6.997041 7371
PH3 -8.338959 0.367024 0.389000 -13.790226 25692
S2 -20.386929 0.163252 0.164000 -0.469184 1342830
SO -26.225340 0.198527 0.200700 -1.363889 145468
SO2 -42.344413 0.402624 0.414400 -7.389652 1389460
Si2 -7.631560 0.112356 0.121000 -5.423939 139264
Si2H6 -11.359756 0.826776 0.849000 -13.946087 6730478
SiH2_1A1 -4.996287 0.232093 0.243000 -6.844398 3641
SiH2_3B1 -4.971317 0.207123 0.210000 -1.805359 4235
SiH3 -5.618778 0.352288 0.363000 -6.722127 20069
SiH4 -6.269140 0.500354 0.515000 -9.190360 41778
SiO -19.970646 0.296069 0.306700 -6.671243 26149
MAD 6.77
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
CH -6.056925 0.000143 0.133954 0.000155 0.133900 0.033677 0.097047
CH2_1A1 -6.712542 0.000231 0.289567 0.000239 0.288900 0.418832 0.149699
CH2_3B1 -6.728932 0.000180 0.305958 0.000190 0.304100 1.165904 0.118975
CH3 -7.415797 0.000290 0.492820 0.000296 0.490800 1.267433 0.185621
CH3Cl -22.505354 0.001446 0.629080 0.001463 0.631000 -1.204557 0.917741
CH4 -8.096248 0.000660 0.673268 0.000663 0.670300 1.862189 0.416055
CN -15.503306 0.000713 0.289272 0.000724 0.288800 0.296287 0.454036
CO -21.733058 0.000647 0.415158 0.000667 0.413700 0.915093 0.418591
CO2 -37.835639 0.001461 0.622807 0.001494 0.621400 0.882948 0.937235
CS -15.813849 0.001321 0.271948 0.001329 0.274000 -1.287607 0.833910
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
F2 -48.436023 0.001138 0.053704 0.001179 0.062200 -5.331380 0.740021
H2CO -22.915040 0.001390 0.597134 0.001400 0.596700 0.272229 0.878441
H2O -17.257413 0.000339 0.362474 0.000372 0.371900 -5.914913 0.233416
H2O2 -33.203269 0.001407 0.413398 0.001439 0.429400 -10.041147 0.903240
H2S -11.408073 0.000327 0.289133 0.000354 0.292000 -1.799156 0.221884
H3COH -24.131302 0.001079 0.813389 0.001091 0.818700 -3.332420 0.684594
H3CSH -18.295769 0.002132 0.753855 0.002137 0.757000 -1.973515 1.340994
HCN -16.215590 0.000516 0.501553 0.000530 0.496900 2.919772 0.332894
HCO -22.262855 0.000653 0.444952 0.000673 0.444700 0.157981 0.422590
HCl -15.623938 0.000347 0.170638 0.000405 0.171000 -0.226874 0.254259
HF -24.909404 0.000297 0.218241 0.000335 0.226100 -4.931461 0.209988
HOCl -31.605993 0.002131 0.257761 0.002147 0.264700 -4.354028 1.346990
Li2 -0.431440 0.000008 0.038788 0.000008 0.038900 -0.070155 0.005267
LiF -24.610538 0.000294 0.223053 0.000332 0.222000 0.660455 0.208127
LiH -0.788315 0.000019 0.091986 0.000020 0.092430 -0.278642 0.012388
N2 -19.943693 0.000729 0.361561 0.000760 0.364600 -1.907298 0.477133
N2H4 -22.265700 0.000962 0.683554 0.000986 0.699600 -10.068869 0.618588
NH -10.420721 0.000217 0.129651 0.000242 0.133500 -2.415160 0.152002
NH2 -11.077790 0.000288 0.286717 0.000307 0.290400 -2.310806 0.192766
NH3 -11.760358 0.000449 0.469282 0.000462 0.475500 -3.901685 0.289631
NO -25.923592 0.000854 0.237593 0.000874 0.244500 -4.333962 0.548545
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
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
SO -26.211899 0.000713 0.198033 0.000742 0.200700 -1.673620 0.465348
SO2 -42.321035 0.001403 0.412237 0.001442 0.414400 -1.357073 0.905064
Si2 -7.643183 0.000914 0.115225 0.000920 0.121000 -3.623714 0.577273
Si2H6 -11.372307 0.001113 0.844329 0.001118 0.849000 -2.930841 0.701582
SiH2_1A1 -5.008728 0.000218 0.244743 0.000224 0.243000 1.093599 0.140808
SiH2_3B1 -4.976426 0.000188 0.212441 0.000196 0.210000 1.531464 0.122724
SiH3 -5.628312 0.000438 0.364323 0.000441 0.363000 0.829994 0.276744
SiH4 -6.282931 0.000659 0.518938 0.000661 0.515000 2.471428 0.414901
SiO -19.963617 0.001184 0.304706 0.001195 0.306700 -1.251553 0.749863
2.30 0.60
MAD = 2.30 +/- 0.60
QMC with Jastrow
Table
Total E Delta E Reference Error Ndet
Hartree Hartree Hartree kcal/mol
Be -1.007279 0.000010 11
C -5.423300 0.000028 142
Cl -14.952683 0.000062 1745
F -24.190436 0.000075 332
H -0.499985 0.000011 1
Li -0.196399 0.000005 1
N -9.790924 0.000035 278
Na -0.182137 0.000007 1
O -15.894747 0.000067 369
P -6.470037 0.000035 659
S -10.119025 0.000035 1094
Si -3.763903 0.000028 273
BeH -1.588032 0.000589 0.080752 0.000589 0.079400 0.848293 0.369822 141
C2H2 -12.496830 0.000139 0.650259 0.000151 0.642400 4.931311 0.094797 24583
C2H4 -13.748335 0.000253 0.901793 0.000263 0.899000 1.752944 0.165097 48984
C2H6 -14.985987 0.000354 1.139475 0.000364 1.136900 1.616022 0.228669 387245
CH -6.057005 0.000034 0.133720 0.000045 0.133900 -0.113147 0.028276 1207
CH2_1A1 -6.712121 0.000156 0.288850 0.000160 0.288900 -0.031542 0.100246 1463
CH2_3B1 -6.728900 0.000059 0.305629 0.000069 0.304100 0.959761 0.043049 2609
CH3 -7.415471 0.000072 0.492215 0.000084 0.490800 0.888074 0.052768 3357
CH3Cl -22.505299 0.000372 0.629360 0.000380 0.631000 -1.029174 0.238397 401797
CH4 -8.094962 0.000117 0.671721 0.000128 0.670300 0.891799 0.080400 27417
CN -15.501002 0.000128 0.286778 0.000135 0.288800 -1.268868 0.085020 22915
CO -21.732238 0.000207 0.414190 0.000220 0.413700 0.307489 0.137747 10430
CO2 -37.834814 0.000405 0.622019 0.000427 0.621400 0.388267 0.268207 92560
CS -15.813266 0.000148 0.270940 0.000154 0.274000 -1.920002 0.096742 149631
Cl2 -29.998521 0.000254 0.093154 0.000283 0.094000 -0.530997 0.177333 188008
ClF -39.237751 0.000529 0.094632 0.000538 0.100100 -3.431508 0.337383 46952
ClO -30.946811 0.000668 0.099381 0.000675 0.104700 -3.337889 0.423311 87113
F2 -48.431519 0.000442 0.050646 0.000466 0.062200 -7.250132 0.292662 8432
H2CO -22.914978 0.000451 0.596960 0.000457 0.596700 0.163005 0.286691 43317
H2O -17.256930 0.000133 0.362213 0.000150 0.371900 -6.078877 0.094134 1685
H2O2 -33.202255 0.000303 0.412790 0.000332 0.429400 -10.422696 0.208441 91645
H2S -11.408279 0.000096 0.289284 0.000105 0.292000 -1.704594 0.065613 5996
H3COH -24.131103 0.000308 0.813114 0.000320 0.818700 -3.505144 0.200689 145275
H3CSH -18.294959 0.000174 0.752693 0.000185 0.757000 -2.702788 0.116026 1661290
HCN -16.213835 0.000178 0.499625 0.000183 0.496900 1.710061 0.115079 37520
HCO -22.261112 0.000252 0.443079 0.000262 0.444700 -1.017257 0.164520 103416
HCl -15.622819 0.000098 0.170150 0.000117 0.171000 -0.533467 0.073175 6332
HF -24.907600 0.000195 0.217179 0.000209 0.226100 -5.598263 0.131401 1228
HOCl -31.604134 0.000421 0.256718 0.000431 0.264700 -5.008728 0.270249 97849
Li2 -0.431447 0.000021 0.038648 0.000024 0.038900 -0.157824 0.014916 11
LiF -24.608673 0.000148 0.221837 0.000166 0.222000 -0.102139 0.104155 881
LiH -0.788327 0.000040 0.091942 0.000041 0.092430 -0.306019 0.026010 11
N2 -19.941389 0.000208 0.359541 0.000219 0.364600 -3.174437 0.137387 8914
N2H4 -22.263237 0.000279 0.681449 0.000291 0.699600 -11.390179 0.182758 202086
NH -10.420457 0.000137 0.129548 0.000142 0.133500 -2.479749 0.088842 1194
NH2 -11.077395 0.000094 0.286500 0.000103 0.290400 -2.447085 0.064421 4200
NH3 -11.759862 0.000048 0.468983 0.000068 0.475500 -4.089655 0.042624 6186
NO -25.922931 0.000257 0.237260 0.000268 0.244500 -4.543008 0.168125 22374
Na2 -0.391058 0.000020 0.026784 0.000024 0.026800 -0.010004 0.015159 11
NaCl -15.292371 0.000103 0.157551 0.000121 0.157400 0.094553 0.075647 5758
O2 -31.976012 0.000258 0.186517 0.000290 0.192400 -3.691362 0.181988 19081
OH -16.560473 0.000068 0.165740 0.000096 0.170200 -2.798447 0.060214 1692
P2 -13.118336 0.000191 0.178262 0.000204 0.186000 -4.855680 0.127801 220607
PH2 -7.712593 0.000079 0.242586 0.000089 0.244000 -0.887604 0.055943 7371
PH3 -8.351722 0.000110 0.381730 0.000120 0.389000 -4.562036 0.075358 25692
S2 -20.398476 0.000149 0.160426 0.000164 0.164000 -2.242847 0.103092 1342830
SO -26.210784 0.000392 0.197012 0.000399 0.200700 -2.314168 0.250272 145468
SO2 -42.314560 0.000791 0.406040 0.000803 0.414400 -5.245835 0.504063 1389460
Si2 -7.644133 0.000079 0.116326 0.000097 0.121000 -2.932796 0.060904 139264
Si2H6 -11.378951 0.000240 0.851233 0.000256 0.849000 1.401391 0.160643 6730478
SiH2_1A1 -5.008642 0.000074 0.244769 0.000083 0.243000 1.109872 0.051919 3641
SiH2_3B1 -4.976342 0.000071 0.212469 0.000080 0.210000 1.549174 0.050184 4235
SiH3 -5.627411 0.000065 0.363552 0.000079 0.363000 0.346558 0.049341 20069
SiH4 -6.281142 0.000138 0.517298 0.000148 0.515000 1.442121 0.092620 41778
SiO -19.963472 0.000273 0.304821 0.000282 0.306700 -1.178797 0.177217 26149
2.46 0.18
MAD = 2.46 +/- 0.18

$\mu=1$

CIPSI
Table
e_cal ae_cal ae_nr ae_diff Ndet
Hartree Hartree Hartree kcal/mol
Be -1.004590 10
C -5.426316 595
Cl -14.950775 14342
F -24.226718 2075
H -0.500912 1
Li -0.196167 1
N -9.805482 1010
Na -0.181859 1
O -15.916920 2197
P -6.468202 2442
S -10.115949 10386
Si -3.761555 1077
BeH -1.581295 0.075793 0.079400 -2.263666 433
C2H2 -12.488261 0.633806 0.642400 -5.392909 1724878
C2H4 -13.740253 0.883973 0.899000 -9.429309 10195715
C2H6 -14.974869 1.116766 1.136900 -12.634429 1342000
CH -6.054007 0.126780 0.133900 -4.468142 8664
CH2_1A1 -6.704677 0.276538 0.288900 -7.757554 21073
CH2_3B1 -6.729974 0.301834 0.304100 -1.421740 17180
CH3 -7.412471 0.483419 0.490800 -4.631504 53073
CH3Cl -22.496305 0.616478 0.631000 -9.112655 12059155
CH4 -8.089555 0.659591 0.670300 -6.719762 586258
CN -15.498796 0.266998 0.288800 -13.681140 2339948
CO -21.742030 0.398794 0.413700 -9.353728 825873
CO2 -37.863440 0.603285 0.621400 -11.367516 10551823
CS -15.804672 0.262407 0.274000 -7.274581 12788080
Cl2 -29.989661 0.088111 0.094000 -3.695499 12649041
ClF -39.264756 0.087263 0.100100 -8.055144 6058905
ClO -30.958888 0.091193 0.104700 -8.475641 10688267
F2 -48.490135 0.036699 0.062200 -16.002263 402515
H2CO -22.924975 0.579915 0.596700 -10.532790 6396819
H2O -17.270606 0.351863 0.371900 -12.573679 25915
H2O2 -33.229068 0.393404 0.429400 -22.587767 13264605
H2S -11.400389 0.282617 0.292000 -5.888208 201179
H3COH -24.143007 0.796123 0.818700 -14.167006 13019016
H3CSH -18.273976 0.728063 0.757000 -18.158141 1329615
HCN -16.210057 0.477347 0.496900 -12.269523 1516119
HCO -22.273743 0.429595 0.444700 -9.478440 11299202
HCl -15.617871 0.166184 0.171000 -3.021801 104095
HF -24.938806 0.211175 0.226100 -9.365274 10957
HOCl -31.614009 0.245402 0.264700 -12.109566 13009384
Li2 -0.430399 0.038065 0.038900 -0.523966 44
LiF -24.638816 0.215931 0.222000 -3.808194 13044
LiH -0.784321 0.087243 0.092430 -3.255145 41
N2 -19.943468 0.332504 0.364600 -20.140693 788381
N2H4 -22.267946 0.653334 0.699600 -29.032225 13887352
NH -10.428705 0.122311 0.133500 -7.021327 9467
NH2 -11.080938 0.273632 0.290400 -10.522195 60047
NH3 -11.760796 0.452578 0.475500 -14.383571 202812
NO -25.942374 0.219972 0.244500 -15.391587 1297991
Na2 -0.389558 0.025840 0.026800 -0.602301 22
NaCl -15.288006 0.155373 0.157400 -1.272018 97509
O2 -32.010191 0.176351 0.192400 -10.071008 1576234
OH -16.577892 0.160060 0.170200 -6.362841 11196
P2 -13.106612 0.170208 0.186000 -9.909477 13592438
PH2 -7.705149 0.235124 0.244000 -5.570016 242081
PH3 -8.341888 0.370950 0.389000 -11.326691 1018764
S2 -20.389652 0.157755 0.164000 -3.918892 18860200
SO -26.222120 0.189251 0.200700 -7.184305 19459285
SO2 -42.330625 0.380836 0.414400 -21.061450 10290826
Si2 -7.636181 0.113070 0.121000 -4.976334 5101174
Si2H6 -11.355831 0.827248 0.849000 -13.649441 1873959
SiH2_1A1 -4.999600 0.236221 0.243000 -4.253971 48779
SiH2_3B1 -4.971003 0.207623 0.210000 -1.491483 70543
SiH3 -5.619455 0.355164 0.363000 -4.917347 475546
SiH4 -6.270920 0.505717 0.515000 -5.825457 1594422
SiO -19.969677 0.291202 0.306700 -9.725354 1660400
MAD 9.06
MAD = 9.06
QMC with Jastrow
Table
Total E Delta E Reference Error Ndet
Hartree Hartree Hartree kcal/mol
Be -1.009333 0.000023 0.000000 0.000032 10
C -5.429952 0.000254 0.000000 0.000360 595
Cl -14.966696 0.000236 0.000000 0.000334 14342
F -24.189361 0.000258 0.000000 0.000365 2075
H -0.500004 0.000003 0.000000 0.000005 1
Li -0.196327 0.000001 0.000000 0.000002 1
N -9.796123 0.000634 0.000000 0.000896 1010
Na -0.182143 0.000002 0.000000 0.000003 1
O -15.897308 0.000167 0.000000 0.000236 2197
P -6.474481 0.000451 0.000000 0.000638 2442
S -10.128988 0.000160 0.000000 0.000226 10386
Si -3.766828 0.000191 0.000000 0.000270 1077
BeH -1.587760 0.000404 0.078422 0.000405 0.079400 -0.613625 0.254225 433
C2H2 -12.501205 0.000477 0.641292 0.000697 0.642400 -0.695563 0.437438 1724878
C2H4 -13.752980 0.001163 0.893057 0.001269 0.899000 -3.729083 0.796528 10195715
C2H6 -14.986407 0.001131 1.126476 0.001240 1.136900 -6.541293 0.778411 1342000
CH -6.063568 0.000138 0.133611 0.000289 0.133900 -0.181404 0.181661 8664
CH2_1A1 -6.717705 0.000218 0.287744 0.000335 0.288900 -0.725514 0.210234 21073
CH2_3B1 -6.731842 0.000180 0.301881 0.000312 0.304100 -1.392327 0.195630 17180
CH3 -7.417017 0.000286 0.487052 0.000383 0.490800 -2.352058 0.240377 53073
CH3Cl -22.512367 0.003390 0.615706 0.003407 0.631000 -9.597160 2.138213 12059155
CH4 -8.095743 0.000843 0.665773 0.000881 0.670300 -2.840799 0.552812 586258
CN -15.509921 0.002042 0.283845 0.002153 0.288800 -3.109134 1.351245 2339948
CO -21.736593 0.002474 0.409333 0.002493 0.413700 -2.740306 1.564333 825873
CO2 -37.834149 0.001030 0.609581 0.001112 0.621400 -7.416365 0.697814 10551823
CS -15.829831 0.001401 0.270891 0.001432 0.274000 -1.951220 0.898880 12788080
Cl2 -30.018175 0.001747 0.084783 0.001810 0.094000 -5.783619 1.135684 12649041
ClF -39.255045 0.003115 0.098988 0.003134 0.100100 -0.697741 1.966796 6058905
ClO -30.958774 0.001094 0.094771 0.001131 0.104700 -6.230738 0.709881 10688267
F2 -48.423955 0.001149 0.045233 0.001259 0.062200 -10.646862 0.790293 402515
H2CO -22.914273 0.002474 0.587004 0.002493 0.596700 -6.084427 1.564160 6396819
H2O -17.257799 0.000249 0.360482 0.000300 0.371900 -7.164861 0.188259 25915
H2O2 -33.201854 0.001451 0.407229 0.001489 0.429400 -13.912448 0.934071 13264605
H2S -11.416652 0.000452 0.287655 0.000480 0.292000 -2.726256 0.300976 201179
H3COH -24.100072 0.001474 0.772794 0.001505 0.818700 -28.806168 0.944554 13019016
H3CSH -18.301426 0.001376 0.742468 0.001409 0.757000 -9.118962 0.884061 1329615
HCN -16.222226 0.002577 0.496146 0.002666 0.496900 -0.473224 1.672950 1516119
HCO -22.262605 0.002012 0.435340 0.002035 0.444700 -5.873355 1.277162 11299202
HCl -15.635528 0.000529 0.168828 0.000580 0.171000 -1.362840 0.363821 104095
HF -24.906637 0.000675 0.217271 0.000723 0.226100 -5.540270 0.453406 10957
HOCl -31.612011 0.001290 0.248003 0.001322 0.264700 -10.477520 0.829696 13009384
Li2 -0.431540 0.000021 0.038886 0.000021 0.038900 -0.008849 0.012984 44
LiF -24.605932 0.000703 0.220244 0.000748 0.222000 -1.101968 0.469642 13044
LiH -0.788442 0.000037 0.092110 0.000037 0.092430 -0.200593 0.023276 41
N2 -19.949860 0.000510 0.357614 0.001366 0.364600 -4.383977 0.857123 788381
N2H4 -22.272664 0.001553 0.680400 0.002005 0.699600 -12.048205 1.257986 13887352
NH -10.425105 0.000181 0.128977 0.000659 0.133500 -2.837971 0.413506 9467
NH2 -11.081505 0.000371 0.285373 0.000735 0.290400 -3.154370 0.460917 60047
NH3 -11.761277 0.000333 0.465141 0.000716 0.475500 -6.500636 0.449305 202812
NO -25.933701 0.002844 0.240270 0.002919 0.244500 -2.654498 1.831658 1297991
Na2 -0.390864 0.000024 0.026578 0.000024 0.026800 -0.139466 0.015163 22
NaCl -15.305524 0.000510 0.156685 0.000562 0.157400 -0.448759 0.352652 97509
O2 -31.981433 0.003611 0.186818 0.003626 0.192400 -3.503007 2.275653 1576234
OH -16.562215 0.000325 0.164903 0.000365 0.170200 -3.323968 0.229135 11196
P2 -13.129317 0.000741 0.180355 0.001167 0.186000 -3.542582 0.732195 13592438
PH2 -7.719066 0.000307 0.244576 0.000546 0.244000 0.361317 0.342375 242081
PH3 -8.357136 0.000652 0.382641 0.000793 0.389000 -3.990083 0.497469 1018764
S2 -20.416423 0.001144 0.158447 0.001188 0.164000 -3.484794 0.745671 18860200
SO -26.220705 0.002360 0.194409 0.002372 0.200700 -3.947798 1.488270 19459285
SO2 -42.313367 0.001371 0.389763 0.001420 0.414400 -15.459897 0.891301 10290826
Si2 -7.646091 0.000638 0.112435 0.000744 0.121000 -5.374410 0.466847 5101174
Si2H6 -11.383403 0.000714 0.849720 0.000810 0.849000 0.452119 0.508139 1873959
SiH2_1A1 -5.011546 0.000151 0.244710 0.000243 0.243000 1.072803 0.152680 48779
SiH2_3B1 -4.979101 0.000156 0.212264 0.000247 0.210000 1.420988 0.154720 70543
SiH3 -5.630771 0.000326 0.363930 0.000378 0.363000 0.583770 0.236933 475546
SiH4 -6.282083 0.000683 0.515237 0.000709 0.515000 0.148971 0.445190 1594422
SiO -19.967377 0.002598 0.303241 0.002611 0.306700 -2.170380 1.638215 1660400
4.38 0.94
MAD = 4.38 +/- 0.94
Figure 
reset
set xtics rotate
plot data u 7:xtic(1) w l notitle, data u :7:8 w err notitle, 1 notitle, -1 notitle

/scemama/RSDFT-CIPSI-QMC/media/commit/6f080ee388bcc86f7a79b71603e1cf103cabde3a/Data/data-g2-qmc-tz-1.0-jast.png

pVQZ, BFD

CCSD(T)

Table
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
CH -6.063322 0.131782 0.133900 -1.329284
CH2_1A1 -6.715727 0.284271 0.288900 -2.905053
CH2_3B1 -6.730719 0.299262 0.304100 -3.035889
CH3 -7.415146 0.483774 0.490800 -4.409049
CH3Cl -22.517441 0.619462 0.631000 -7.240005
CH4 -8.093188 0.661900 0.670300 -5.271213
CN -15.508665 0.279009 0.288800 -6.143988
CO -21.737434 0.408590 0.413700 -3.206882
CO2 -37.835937 0.609872 0.621400 -7.233662
CS -15.827248 0.268069 0.274000 -3.721846
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
F2 -48.429318 0.057603 0.062200 -2.884515
H2CO -22.915905 0.587228 0.596700 -5.943614
H2O -17.255568 0.358516 0.371900 -8.398330
H2O2 -33.205024 0.410751 0.429400 -11.702127
H2S -11.415620 0.288234 0.292000 -2.363501
H3COH -24.130100 0.801592 0.818700 -10.735687
H3CSH -18.302410 0.743567 0.757000 -8.429457
HCN -16.218749 0.489177 0.496900 -4.846491
HCO -22.263922 0.435162 0.444700 -5.985318
HCl -15.635201 0.168679 0.171000 -1.456303
HF -24.901984 0.216210 0.226100 -6.205772
HOCl -31.618416 0.254674 0.264700 -6.291255
Li2 -0.431450 0.038836 0.038900 -0.040420
LiF -24.599303 0.217138 0.222000 -3.050674
LiH -0.787778 0.091555 0.092430 -0.549226
N2 -19.950557 0.354494 0.364600 -6.341628
N2H4 -22.265923 0.670196 0.699600 -18.451185
NH -10.425746 0.127799 0.133500 -3.577669
NH2 -11.079649 0.281785 0.290400 -5.405904
NH3 -11.759160 0.461381 0.475500 -8.859937
NO -25.930152 0.234900 0.244500 -6.024226
Na2 -0.390679 0.026719 0.026800 -0.050912
NaCl -15.302335 0.153750 0.157400 -2.290587
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
SO -26.220100 0.195325 0.200700 -3.372844
SO2 -42.326303 0.404308 0.414400 -6.332828
Si2 -7.650055 0.117888 0.121000 -1.952632
Si2H6 -11.382209 0.850547 0.849000 0.970490
SiH2_1A1 -5.010012 0.244097 0.243000 0.688283
SiH2_3B1 -4.977435 0.211520 0.210000 0.953656
SiH3 -5.628432 0.362600 0.363000 -0.250802
SiH4 -6.282376 0.516629 0.515000 1.022373
SiO -19.964702 0.301399 0.306700 -3.326636
MAD 4.52
MAD = 4.52

DFT

PBE
Table
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
CH -6.052660 0.134095 0.133900 0.122198
CH2_1A1 -6.698745 0.281086 0.288900 -4.903179
CH2_3B1 -6.729359 0.311700 0.304100 4.768983
CH3 -7.409139 0.492385 0.490800 0.994623
CH3Cl -22.491130 0.629667 0.631000 -0.836418
CH4 -8.080418 0.664570 0.670300 -3.595759
CN -15.511957 0.304722 0.288800 9.991015
CO -21.735759 0.415900 0.413700 1.380417
CO2 -37.861779 0.641531 0.621400 12.632694
CS -15.811579 0.278352 0.274000 2.731125
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
F2 -48.459866 0.071941 0.062200 6.112297
H2CO -22.920021 0.601974 0.596700 3.309249
H2O -17.255624 0.357046 0.371900 -9.320794
H2O2 -33.220408 0.421442 0.429400 -4.993414
H2S -11.398268 0.286323 0.292000 -3.562416
H3COH -24.127495 0.811259 0.818700 -4.669484
H3CSH -18.282355 0.752751 0.757000 -2.666170
HCN -16.213545 0.507216 0.496900 6.473084
HCO -22.275067 0.456114 0.444700 7.162174
HCl -15.610589 0.166785 0.171000 -2.645028
HF -24.907159 0.214102 0.226100 -7.528823
HOCl -31.610199 0.266007 0.264700 0.820118
Li2 -0.428778 0.026993 0.038900 -7.471700
LiF -24.608982 0.214127 0.222000 -4.940238
LiH -0.783966 0.083979 0.092430 -5.303148
N2 -19.947513 0.371984 0.364600 4.633387
N2H4 -22.264991 0.693084 0.699600 -4.088952
NH -10.425731 0.138871 0.133500 3.370565
NH2 -11.079235 0.293282 0.290400 1.808213
NH3 -11.753182 0.468134 0.475500 -4.622301
NO -25.946807 0.258654 0.244500 8.881465
Na2 -0.394252 0.018964 0.026800 -4.917279
NaCl -15.279954 0.147600 0.157400 -6.149729
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
SO -26.230786 0.216642 0.200700 10.003855
SO2 -42.348182 0.433649 0.414400 12.079208
Si2 -7.658985 0.128417 0.121000 4.654209
Si2H6 -11.352960 0.827826 0.849000 -13.286890
SiH2_1A1 -4.999649 0.236176 0.243000 -4.281950
SiH2_3B1 -4.975344 0.211872 0.210000 1.174493
SiH3 -5.618258 0.355690 0.363000 -4.586834
SiH4 -6.262304 0.500642 0.515000 -9.009586
SiO -19.969823 0.304150 0.306700 -1.599921
5.31
MAD = 5.31
BLYP
Table
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
CH -6.043997 0.134732 0.133900 0.521937
CH2_1A1 -6.687178 0.281244 0.288900 -4.804164
CH2_3B1 -6.706316 0.300382 0.304100 -2.333016
CH3 -7.385337 0.482736 0.490800 -5.060413
CH3Cl -22.429883 0.607440 0.631000 -14.784249
CH4 -8.052982 0.653713 0.670300 -10.408709
CN -15.475762 0.288949 0.288800 0.093706
CO -21.708370 0.399470 0.413700 -8.929264
CO2 -37.811066 0.605864 0.621400 -9.748869
CS -15.763990 0.263279 0.274000 -6.727259
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
F2 -48.459108 0.065827 0.062200 2.275710
H2CO -22.884610 0.582374 0.596700 -8.989620
H2O -17.241272 0.351634 0.371900 -12.717165
H2O2 -33.194243 0.408302 0.429400 -13.238958
H2S -11.365291 0.283842 0.292000 -5.119299
H3COH -24.084315 0.788744 0.818700 -18.797902
H3CSH -18.217455 0.730072 0.757000 -16.897596
HCN -16.175282 0.491801 0.496900 -3.199774
HCO -22.242930 0.437362 0.444700 -4.604523
HCl -15.579836 0.163327 0.171000 -4.814990
HF -24.903739 0.210430 0.226100 -9.832805
HOCl -31.565360 0.252548 0.264700 -7.625330
Li2 -0.423060 0.030014 0.038900 -5.575805
LiF -24.608480 0.215317 0.222000 -4.193856
LiH -0.786232 0.093041 0.092430 0.383328
N2 -19.912735 0.364304 0.364600 -0.185701
N2H4 -22.214434 0.679331 0.699600 -12.718722
NH -10.410820 0.139936 0.133500 4.038817
NH2 -11.060764 0.293212 0.290400 1.764813
NH3 -11.729136 0.464916 0.475500 -6.641279
NO -25.917673 0.247156 0.244500 1.666632
Na2 -0.388370 0.021343 0.026800 -3.424291
NaCl -15.250389 0.147034 0.157400 -6.504637
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
SO -26.188802 0.204387 0.200700 2.313621
SO2 -42.287717 0.407000 0.414400 -4.643549
Si2 -7.612194 0.119959 0.121000 -0.652987
Si2H6 -11.307383 0.835140 0.849000 -8.697220
SiH2_1A1 -4.983426 0.243973 0.243000 0.610412
SiH2_3B1 -4.951731 0.212278 0.210000 1.429302
SiH3 -5.598245 0.362124 0.363000 -0.549741
SiH4 -6.244183 0.511393 0.515000 -2.263286
SiO -19.943358 0.300938 0.306700 -3.615500
5.86
MAD = 5.86
PBE0
Table
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
CH -6.054538 0.131735 0.133900 -1.358557
CH2_1A1 -6.701849 0.278273 0.288900 -6.668662
CH2_3B1 -6.734346 0.310770 0.304100 4.185512
CH3 -7.415620 0.491270 0.490800 0.295188
CH3Cl -22.499556 0.624328 0.631000 -4.186577
CH4 -8.088442 0.663318 0.670300 -4.381238
CN -15.493699 0.279605 0.288800 -5.769987
CO -21.722253 0.399425 0.413700 -8.957910
CO2 -37.833733 0.610105 0.621400 -7.087414
CS -15.803592 0.262888 0.274000 -6.972920
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
F2 -48.430335 0.045504 0.062200 -10.476798
H2CO -22.909527 0.585152 0.596700 -7.246535
H2O -17.250915 0.348568 0.371900 -14.640869
H2O2 -33.199395 0.396249 0.429400 -20.802315
H2S -11.403814 0.283591 0.292000 -5.276874
H3COH -24.125892 0.799969 0.818700 -11.754054
H3CSH -18.291108 0.747309 0.757000 -6.081038
HCN -16.202675 0.487807 0.496900 -5.706188
HCO -22.260629 0.437027 0.444700 -4.814763
HCl -15.616600 0.164948 0.171000 -3.797412
HF -24.901005 0.207816 0.226100 -11.473292
HOCl -31.601767 0.249317 0.264700 -9.653257
Li2 -0.429768 0.027186 0.038900 -7.350531
LiF -24.598395 0.204688 0.222000 -10.863154
LiH -0.785007 0.082943 0.092430 -5.953161
N2 -19.932145 0.348013 0.364600 -10.408226
N2H4 -22.261313 0.674087 0.699600 -16.009406
NH -10.427051 0.134212 0.133500 0.446761
NH2 -11.079782 0.286169 0.290400 -2.654784
NH3 -11.754277 0.459890 0.475500 -9.795326
NO -25.926359 0.233495 0.244500 -6.906061
Na2 -0.394385 0.018931 0.026800 -4.937734
NaCl -15.284925 0.146320 0.157400 -6.952581
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
SO -26.217245 0.197770 0.200700 -1.838761
SO2 -42.317092 0.396818 0.414400 -11.033038
Si2 -7.655617 0.122398 0.121000 0.877309
Si2H6 -11.369931 0.832069 0.849000 -10.624086
SiH2_1A1 -5.003141 0.234985 0.243000 -5.029784
SiH2_3B1 -4.980327 0.212170 0.210000 1.361798
SiH3 -5.626105 0.357174 0.363000 -3.655693
SiH4 -6.272909 0.503205 0.515000 -7.401532
SiO -19.953249 0.285840 0.306700 -13.089596
6.28
MAD = 6.28
B3LYP
Table
e_cal ae_cal ae_nr ae_diff
Hartree Hartree Hartree kcal/mol
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
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
CH -6.069189 0.134717 0.133900 0.512485
CH2_1A1 -6.719706 0.283687 0.288900 -3.271109
CH2_3B1 -6.739885 0.303866 0.304100 -0.146864
CH3 -7.425926 0.488361 0.490800 -1.530256
CH3Cl -22.512309 0.614061 0.631000 -10.629428
CH4 -8.101321 0.662210 0.670300 -5.076642
CN -15.508332 0.273958 0.288800 -9.313486
CO -21.750271 0.393758 0.413700 -12.514055
CO2 -37.874378 0.594277 0.621400 -17.019776
CS -15.811994 0.256694 0.274000 -10.859752
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
F2 -48.503861 0.049897 0.062200 -7.720035
H2CO -22.939619 0.580012 0.596700 -10.471684
H2O -17.278376 0.351695 0.371900 -12.678768
H2O2 -33.249734 0.399465 0.429400 -18.784350
H2S -11.412149 0.286682 0.292000 -3.337173
H3COH -24.157150 0.794451 0.818700 -15.216770
H3CSH -18.300357 0.738872 0.757000 -11.375799
HCN -16.220379 0.484459 0.496900 -7.807004
HCO -22.288737 0.430677 0.444700 -8.799560
HCl -15.627044 0.164814 0.171000 -3.881629
HF -24.938080 0.209552 0.226100 -10.384114
HOCl -31.632890 0.247073 0.264700 -11.061366
Li2 -0.432372 0.031075 0.038900 -4.910377
LiF -24.639077 0.211447 0.222000 -6.622126
LiH -0.795699 0.093504 0.092430 0.673966
N2 -19.954026 0.351129 0.364600 -8.453201
N2H4 -22.286544 0.677462 0.699600 -13.891975
NH -10.440530 0.137535 0.133500 2.531993
NH2 -11.096101 0.291560 0.290400 0.727848
NH3 -11.771877 0.465789 0.475500 -6.093546
NO -25.958333 0.233297 0.244500 -7.030061
Na2 -0.396700 0.022161 0.026800 -2.911108
NaCl -15.296696 0.148743 0.157400 -5.432173
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
SO -26.240935 0.194973 0.200700 -3.593513
SO2 -42.359666 0.390116 0.414400 -15.238359
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
6.75
MAD = 6.75

$\mu=0$

CIPSI
Table
e_cal ae_cal ae_nr ae_diff Ndet
Hartree Hartree Hartree kcal/mol
Be -0.996113 5
C -5.415582 7
Cl -14.941294 15
F -24.190210 6
H -0.498770 1
Li -0.200729 1
N -9.783480 6
Na -0.187500 1
O -15.894959 9
P -6.462693 6
S -10.109762 19
Si -3.762672 9
BeH -1.583115 0.088232 0.079400 5.541972 12
C2H2 -12.488328 0.659624 0.642400 10.808245 47
C2H4 -13.736638 0.910393 0.899000 7.149120 95
C2H6 -14.966045 1.142260 1.136900 3.363185 95
CH -6.048946 0.134595 0.133900 0.435808 18
CH2_1A1 -6.698453 0.285331 0.288900 -2.239894 23
CH2_3B1 -6.721641 0.308519 0.304100 2.772746 17
CH3 -7.405463 0.493570 0.490800 1.738166 17
CH3Cl -22.490905 0.637718 0.631000 4.215912 191
CH4 -8.080312 0.669649 0.670300 -0.408667 23
CN -15.507119 0.308057 0.288800 12.084231 119
CO -21.735532 0.424992 0.413700 7.085892 47
CO2 -37.861631 0.656132 0.621400 21.794739 95
CS -15.811131 0.285787 0.274000 7.396201 47
Cl2 -29.991930 0.109342 0.094000 9.627435 47
ClF -39.247872 0.116368 0.100100 10.208333 95
ClO -30.963320 0.127067 0.104700 14.035822 154
F2 -48.459420 0.079000 0.062200 10.541862 11
H2CO -22.919626 0.611545 0.596700 9.315159 95
H2O -17.255335 0.362836 0.371900 -5.687902 11
H2O2 -33.220095 0.432637 0.429400 2.031210 95
H2S -11.398296 0.290993 0.292000 -0.631958 47
H3COH -24.128034 0.822412 0.818700 2.329429 383
H3CSH -18.281264 0.760838 0.757000 2.408673 383
HCN -16.213189 0.515356 0.496900 11.581428 47
HCO -22.271978 0.462668 0.444700 11.275066 107
HCl -15.610265 0.170201 0.171000 -0.501417 23
HF -24.906845 0.217864 0.226100 -5.168297 5
HOCl -31.609821 0.274799 0.264700 6.336979 191
Li2 -0.428651 0.027192 0.038900 -7.346835 5
LiF -24.608638 0.217698 0.222000 -2.699415 23
LiH -0.783831 0.084331 0.092430 -5.081944 5
N2 -19.947110 0.380149 0.364600 9.757363 11
N2H4 -22.265074 0.703032 0.699600 2.153374 191
NH -10.420125 0.137874 0.133500 2.744896 9
NH2 -11.075337 0.294316 0.290400 2.457367 17
NH3 -11.753018 0.473227 0.475500 -1.426539 11
NO -25.943564 0.265125 0.244500 12.942112 39
Na2 -0.393863 0.018862 0.026800 -4.980927 5
NaCl -15.279741 0.150947 0.157400 -4.049106 47
O2 -32.007136 0.217219 0.192400 15.574170 19
OH -16.562626 0.168897 0.170200 -0.817527 7
P2 -13.119641 0.194256 0.186000 5.180530 47
PH2 -7.705612 0.245379 0.244000 0.865167 75
PH3 -8.341991 0.382987 0.389000 -3.773112 95
S2 -20.404837 0.185312 0.164000 13.373657 91
SO -26.226737 0.222016 0.200700 13.375968 137
SO2 -42.347928 0.448248 0.414400 21.240017 190
Si2 -7.653149 0.127804 0.121000 4.269585 71
Si2H6 -11.351844 0.833877 0.849000 -9.490093 191
SiH2_1A1 -4.999333 0.239120 0.243000 -2.435017 47
SiH2_3B1 -4.969709 0.209496 0.210000 -0.316282 69
SiH3 -5.614626 0.355642 0.363000 -4.617318 122
SiH4 -6.262873 0.505119 0.515000 -6.200410 95
SiO -19.969703 0.312072 0.306700 3.370795 95
MAD 6.35
MAD = 6.35
QMC with Jastrow
Table
Total E Delta E Reference Error Ndet
Hartree Hartree Hartree kcal/mol
Be -0.998257 0.000053 0.000000 0.000075 5
C -5.416982 0.000100 0.000000 0.000142 7
Cl -14.941523 0.000161 0.000000 0.000228 15
F -24.189470 0.000252 0.000000 0.000356 6
H -0.500003 0.000003 0.000000 0.000004 1
Li -0.196353 0.000001 0.000000 0.000001 1
N -9.789185 0.000093 0.000000 0.000132 6
Na -0.182093 0.000011 0.000000 0.000016 1
O -15.893033 0.000140 0.000000 0.000197 9
P -6.462550 0.000105 0.000000 0.000148 6
S -10.108931 0.000147 0.000000 0.000208 19
Si -3.758660 0.000096 0.000000 0.000135 9
BeH -1.588246 0.000084 0.089987 0.000099 0.079400 6.643330 0.062381 12
C2H2 -12.491964 0.000440 0.657994 0.000483 0.642400 9.785361 0.303235 47
C2H4 -13.744427 0.000251 0.910452 0.000322 0.899000 7.186096 0.202087 95
C2H6 -14.986022 0.000351 1.152040 0.000405 1.136900 9.500747 0.253828 95
CH -6.050004 0.000152 0.133019 0.000182 0.133900 -0.552744 0.114077 18
CH2_1A1 -6.705378 0.000195 0.288390 0.000219 0.288900 -0.319736 0.137646 23
CH2_3B1 -6.726726 0.000187 0.309738 0.000212 0.304100 3.538175 0.133286 17
CH3 -7.414007 0.000222 0.497017 0.000244 0.490800 3.901101 0.152954 17
CH3Cl -22.495070 0.000373 0.636557 0.000419 0.631000 3.486858 0.262726 191
CH4 -8.094375 0.000303 0.677381 0.000319 0.670300 4.443631 0.200209 23
CN -15.490216 0.000461 0.284049 0.000481 0.288800 -2.981091 0.302079 119
CO -21.725909 0.000482 0.415893 0.000512 0.413700 1.376401 0.321142 47
CO2 -37.831330 0.000385 0.628281 0.000486 0.621400 4.317775 0.305191 95
CS -15.797010 0.000397 0.271097 0.000435 0.274000 -1.821748 0.272866 47
Cl2 -29.976935 0.000242 0.093889 0.000403 0.094000 -0.069604 0.253162 47
ClF -39.228659 0.000390 0.097667 0.000492 0.100100 -1.527010 0.308621 95
ClO -30.934421 0.000293 0.099865 0.000362 0.104700 -3.034285 0.227314 154
F2 -48.429157 0.000362 0.050217 0.000621 0.062200 -7.519357 0.389442 11
H2CO -22.910746 0.000299 0.600725 0.000345 0.596700 2.525867 0.216443 95
H2O -17.258069 0.000281 0.365030 0.000313 0.371900 -4.310869 0.196661 11
H2O2 -33.200067 0.000342 0.413994 0.000441 0.429400 -9.667135 0.276916 95
H2S -11.399427 0.000293 0.290491 0.000328 0.292000 -0.946842 0.205642 47
H3COH -24.131705 0.000519 0.821679 0.000547 0.818700 1.869087 0.343160 383
H3CSH -18.286397 0.000402 0.760473 0.000440 0.757000 2.179309 0.276279 383
HCN -16.208257 0.000508 0.502087 0.000526 0.496900 3.254822 0.329929 47
HCO -22.255600 0.000234 0.445582 0.000290 0.444700 0.553312 0.182042 107
HCl -15.612188 0.000262 0.170662 0.000308 0.171000 -0.211815 0.193041 23
HF -24.909398 0.000327 0.219925 0.000412 0.226100 -3.874563 0.258821 5
HOCl -31.593907 0.000403 0.259348 0.000456 0.264700 -3.358706 0.286314 191
Li2 -0.427836 0.000061 0.035130 0.000061 0.038900 -2.366012 0.038336 5
LiF -24.609450 0.000421 0.223627 0.000491 0.222000 1.021071 0.308070 23
LiH -0.788011 0.000060 0.091655 0.000060 0.092430 -0.486213 0.037934 5
N2 -19.935320 0.000390 0.356951 0.000433 0.364600 -4.799910 0.271597 11
N2H4 -22.263537 0.000345 0.685156 0.000393 0.699600 -9.063858 0.246605 191
NH -10.419103 0.000148 0.129915 0.000175 0.133500 -2.249665 0.110000 9
NH2 -11.076262 0.000210 0.287071 0.000230 0.290400 -2.088887 0.144120 17
NH3 -11.759717 0.000253 0.470523 0.000270 0.475500 -3.122881 0.169593 11
NO -25.917224 0.000550 0.235006 0.000575 0.244500 -5.957526 0.361063 39
Na2 -0.391522 0.000067 0.027336 0.000071 0.026800 0.336293 0.044569 5
NaCl -15.282153 0.000326 0.158537 0.000364 0.157400 0.713729 0.228455 47
O2 -31.970663 0.000677 0.184596 0.000732 0.192400 -4.897096 0.459369 19
OH -16.560230 0.000229 0.167193 0.000268 0.170200 -1.886629 0.168473 7
P2 -13.101963 0.000428 0.176863 0.000476 0.186000 -5.733488 0.298765 47
PH2 -7.705725 0.000325 0.243170 0.000341 0.244000 -0.521042 0.214293 75
PH3 -8.346554 0.000460 0.383995 0.000472 0.389000 -3.140509 0.296216 95
S2 -20.381617 0.000577 0.163756 0.000648 0.164000 -0.153240 0.406610 91
SO -26.203097 0.000227 0.201133 0.000304 0.200700 0.271627 0.190877 137
SO2 -42.310663 0.000660 0.415665 0.000732 0.414400 0.794017 0.459321 190
Si2 -7.634119 0.000349 0.116800 0.000398 0.121000 -2.635619 0.249912 71
Si2H6 -11.375782 0.000540 0.858445 0.000573 0.849000 5.927013 0.359364 191
SiH2_1A1 -5.003925 0.000286 0.245260 0.000302 0.243000 1.418044 0.189294 47
SiH2_3B1 -4.972627 0.000261 0.213961 0.000278 0.210000 2.485693 0.174270 69
SiH3 -5.625108 0.000419 0.366440 0.000430 0.363000 2.158357 0.269574 122
SiH4 -6.279824 0.000455 0.521153 0.000465 0.515000 3.861238 0.291920 95
SiO -19.956758 0.000627 0.305065 0.000650 0.306700 -1.025872 0.407693 95
MAD 3.16 0.26
MAD = 3.16 +/- 0.26

$\mu=1/4$

CIPSI
Table
e_cal ae_cal ae_nr ae_diff Ndet
Hartree Hartree Hartree kcal/mol
Be -0.995133 42
C -5.418574 5
Cl -14.940577 124
F -24.192413 8
H -0.500154 1
Li -0.199046 1
N -9.788884 5
Na -0.184711 1
O -15.896924 6
P -6.462873 91
S -10.109115 144
Si -3.760778 65
BeH -1.585287 0.089999 0.079400 6.651146 19
C2H2 -12.490143 0.652687 0.642400 6.454958 569
C2H4 -13.739967 0.902201 0.899000 2.008897 2140
C2H6 -14.973563 1.135490 1.136900 -0.885053 5884
CH -6.050076 0.131348 0.133900 -1.601662 59
CH2_1A1 -6.699553 0.280670 0.288900 -5.164125 120
CH2_3B1 -6.724838 0.305955 0.304100 1.164258 79
CH3 -7.408267 0.489230 0.490800 -0.985183 328
CH3Cl -22.491578 0.631964 0.631000 0.605081 10875
CH4 -8.083269 0.664078 0.670300 -3.904097 515
CN -15.503126 0.295668 0.288800 4.309557 721
CO -21.740138 0.424640 0.413700 6.864805 340
CO2 -37.865186 0.652764 0.621400 19.680965 1846
CS -15.805438 0.277750 0.274000 2.352969 1350
Cl2 -29.986173 0.105019 0.094000 6.914315 1326
ClF -39.248441 0.115450 0.100100 9.632539 829
ClO -30.960447 0.122946 0.104700 11.449436 1504
F2 -48.462443 0.077616 0.062200 9.673703 26
H2CO -22.923565 0.607758 0.596700 6.939081 1382
H2O -17.259107 0.361874 0.371900 -6.291285 23
H2O2 -33.225897 0.431740 0.429400 1.468151 2870
H2S -11.395256 0.285833 0.292000 -3.869862 345
H3COH -24.135671 0.819556 0.818700 0.537234 12607
H3CSH -18.282185 0.753880 0.757000 -1.957882 38269
HCN -16.215047 0.507435 0.496900 6.610525 781
HCO -22.275088 0.459436 0.444700 9.246837 1986
HCl -15.608648 0.167917 0.171000 -1.934630 290
HF -24.910577 0.218010 0.226100 -5.076654 5
HOCl -31.610886 0.273230 0.264700 5.352862 8312
Li2 -0.427563 0.029470 0.038900 -5.917275 25
LiF -24.614436 0.222976 0.222000 0.612559 23
LiH -0.785150 0.085949 0.092430 -4.066948 1
N2 -19.950249 0.372482 0.364600 4.946099 200
N2H4 -22.272004 0.693620 0.699600 -3.752678 13079
NH -10.421403 0.132365 0.133500 -0.712094 16
NH2 -11.077264 0.288072 0.290400 -1.460914 156
NH3 -11.756540 0.467194 0.475500 -5.212386 398
NO -25.946883 0.261075 0.244500 10.400909 241
Na2 -0.390791 0.021369 0.026800 -3.408245 55
NaCl -15.280424 0.155136 0.157400 -1.420803 2934
O2 -32.009793 0.215944 0.192400 14.774394 137
OH -16.564845 0.167766 0.170200 -1.527230 8
P2 -13.105693 0.179947 0.186000 -3.798549 1599
PH2 -7.702278 0.239097 0.244000 -3.076867 352
PH3 -8.338613 0.375277 0.389000 -8.611482 1420
S2 -20.394469 0.176240 0.164000 7.680452 4925
SO -26.225825 0.219786 0.200700 11.976514 2605
SO2 -42.350198 0.447235 0.414400 20.603995 17114
Si2 -7.637127 0.115571 0.121000 -3.407024 2494
Si2H6 -11.353425 0.830944 0.849000 -11.330617 12867
SiH2_1A1 -4.996184 0.235097 0.243000 -4.959125 354
SiH2_3B1 -4.969663 0.208577 0.210000 -0.893204 597
SiH3 -5.615196 0.353955 0.363000 -5.675996 1437
SiH4 -6.263611 0.502216 0.515000 -8.022127 2251
SiO -19.970255 0.312553 0.306700 3.672653 2155
MAD 5.48
MAD = 5.48
QMC with Jastrow
Table
Total E Delta E Reference Error Ndet
Hartree Hartree Hartree kcal/mol
Be -1.002938 0.000039 0.000000 0.000055 42
C -5.417876 0.000075 0.000000 0.000106 5
Cl -14.944556 0.000140 0.000000 0.000199 124
F -24.189626 0.000167 0.000000 0.000237 8
H -0.500003 0.000003 0.000000 0.000004 1
Li -0.196353 0.000001 0.000000 0.000001 1
N -9.789256 0.000069 0.000000 0.000098 5
Na -0.182093 0.000011 0.000000 0.000016 1
O -15.892887 0.000052 0.000000 0.000074 6
P -6.464934 0.000111 0.000000 0.000157 91
S -10.112105 0.000039 0.000000 0.000056 144
Si -3.760396 0.000027 0.000000 0.000039 65
BeH -1.589059 0.000072 0.086118 0.000082 0.079400 4.215448 0.051571 19
C2H2 -12.494091 0.000117 0.658333 0.000190 0.642400 9.997862 0.119078 569
C2H4 -13.746601 0.000181 0.910837 0.000235 0.899000 7.427667 0.147410 2140
C2H6 -14.986311 0.000323 1.150541 0.000356 1.136900 8.559772 0.223334 5884
CH -6.051364 0.000138 0.133485 0.000157 0.133900 -0.260635 0.098622 59
CH2_1A1 -6.707476 0.000171 0.289594 0.000187 0.288900 0.435632 0.117236 120
CH2_3B1 -6.727407 0.000155 0.309525 0.000172 0.304100 3.404335 0.108012 79
CH3 -7.414577 0.000228 0.496692 0.000240 0.490800 3.697052 0.150812 328
CH3Cl -22.499493 0.000431 0.637051 0.000459 0.631000 3.797375 0.288136 10875
CH4 -8.095278 0.000370 0.677390 0.000377 0.670300 4.449199 0.236721 515
CN -15.495774 0.000580 0.288642 0.000588 0.288800 -0.099272 0.369232 721
CO -21.728158 0.000517 0.417395 0.000525 0.413700 2.318495 0.329371 340
CO2 -37.832935 0.000818 0.629285 0.000828 0.621400 4.947609 0.519360 1846
CS -15.804483 0.000424 0.274501 0.000433 0.274000 0.314488 0.271590 1350
Cl2 -29.984598 0.000373 0.095485 0.000467 0.094000 0.932063 0.292734 1326
ClF -39.231612 0.000339 0.097430 0.000403 0.100100 -1.675158 0.253047 829
ClO -30.939375 0.000253 0.101932 0.000294 0.104700 -1.736998 0.184625 1504
F2 -48.430097 0.000224 0.050846 0.000403 0.062200 -7.125030 0.252866 26
H2CO -22.913163 0.000281 0.602393 0.000296 0.596700 3.572645 0.185497 1382
H2O -17.257894 0.000247 0.365002 0.000253 0.371900 -4.328755 0.158499 23
H2O2 -33.202749 0.000358 0.416969 0.000373 0.429400 -7.800661 0.233981 2870
H2S -11.402570 0.000078 0.290459 0.000088 0.292000 -0.967113 0.055028 345
H3COH -24.133042 0.000486 0.822267 0.000495 0.818700 2.238148 0.310451 12607
H3CSH -18.290270 0.000611 0.760277 0.000617 0.757000 2.056450 0.387332 38269
HCN -16.210974 0.000560 0.503839 0.000569 0.496900 4.354451 0.356994 781
HCO -22.257793 0.000227 0.447026 0.000244 0.444700 1.459740 0.153371 1986
HCl -15.615072 0.000064 0.170513 0.000154 0.171000 -0.305878 0.096843 290
HF -24.908978 0.000225 0.219349 0.000280 0.226100 -4.236047 0.175771 5
HOCl -31.597675 0.000535 0.260229 0.000556 0.264700 -2.805717 0.348806 8312
Li2 -0.430271 0.000068 0.037564 0.000068 0.038900 -0.838362 0.042777 25
LiF -24.609492 0.000101 0.223513 0.000195 0.222000 0.949174 0.122562 23
LiH -0.788002 0.000039 0.091645 0.000039 0.092430 -0.492316 0.024461 1
N2 -19.938355 0.000398 0.359843 0.000421 0.364600 -2.985240 0.264476 200
N2H4 -22.265279 0.000350 0.686756 0.000377 0.699600 -8.059900 0.236267 13079
NH -10.419028 0.000123 0.129769 0.000141 0.133500 -2.341308 0.088359 16
NH2 -11.076950 0.000227 0.287688 0.000237 0.290400 -1.701795 0.148942 156
NH3 -11.760248 0.000399 0.470983 0.000405 0.475500 -2.834438 0.254124 398
NO -25.919163 0.000536 0.237020 0.000543 0.244500 -4.693549 0.340530 241
Na2 -0.391199 0.000032 0.027012 0.000039 0.026800 0.133328 0.024282 55
NaCl -15.285533 0.000513 0.158884 0.000532 0.157400 0.930924 0.334005 2934
O2 -31.973871 0.000687 0.188097 0.000695 0.192400 -2.700261 0.435901 137
OH -16.560042 0.000126 0.167152 0.000136 0.170200 -1.912559 0.085442 8
P2 -13.109553 0.000568 0.179686 0.000610 0.186000 -3.962250 0.382525 1599
PH2 -7.708833 0.000244 0.243894 0.000268 0.244000 -0.066708 0.168278 352
PH3 -8.349334 0.000506 0.384392 0.000518 0.389000 -2.891463 0.325190 1420
S2 -20.388781 0.000236 0.164571 0.000249 0.164000 0.358163 0.156037 4925
SO -26.206785 0.000297 0.201793 0.000304 0.200700 0.685633 0.191019 2605
SO2 -42.317283 0.000835 0.419404 0.000843 0.414400 3.139903 0.528705 17114
Si2 -7.638372 0.000473 0.117580 0.000476 0.121000 -2.146359 0.298922 2494
Si2H6 -11.378770 0.000467 0.857960 0.000470 0.849000 5.622696 0.295226 12867
SiH2_1A1 -5.006050 0.000247 0.245648 0.000248 0.243000 1.661813 0.155917 354
SiH2_3B1 -4.974397 0.000267 0.213995 0.000268 0.210000 2.506722 0.168150 597
SiH3 -5.626385 0.000121 0.365980 0.000124 0.363000 1.870270 0.077904 1437
SiH4 -6.281099 0.000478 0.520692 0.000479 0.515000 3.571494 0.300315 2251
SiO -19.961401 0.000239 0.308118 0.000246 0.306700 0.889539 0.154490 2155
2.90 0.25
MAD = 2.90 +/- 0.25

$\mu=1/2$

CIPSI
Table
e_cal ae_cal ae_nr ae_diff Ndet
Hartree Hartree Hartree kcal/mol
Be -0.999244 53
C -5.426998 292
Cl -14.947964 3297
F -24.217393 222
H -0.503289 1
Li -0.196938 1
N -9.803449 161
Na -0.182546 1
O -15.916012 314
P -6.465937 1155
S -10.113623 2548
Si -3.760405 1064
BeH -1.588237 0.085704 0.079400 3.955757 832
C2H2 -12.494691 0.634115 0.642400 -5.198991 44849
C2H4 -13.748208 0.881053 0.899000 -11.261902 176223
C2H6 -14.988175 1.114441 1.136900 -14.093331 1730917
CH -6.056113 0.125825 0.133900 -5.067187 1347
CH2_1A1 -6.706420 0.272842 0.288900 -10.076400 6122
CH2_3B1 -6.733935 0.300358 0.304100 -2.348100 7896
CH3 -7.417628 0.480761 0.490800 -6.299356 22475
CH3Cl -22.501861 0.617031 0.631000 -8.765633 1481325
CH4 -8.093577 0.653421 0.670300 -10.591717 152351
CN -15.503961 0.273514 0.288800 -9.592282 48132
CO -21.750950 0.407940 0.413700 -3.614443 28515
CO2 -37.881120 0.622099 0.621400 0.438449 205259
CS -15.804719 0.264098 0.274000 -6.213870 210314
Cl2 -29.991909 0.095982 0.094000 1.243454 744248
ClF -39.267335 0.101978 0.100100 1.178535 91236
ClO -30.969026 0.105051 0.104700 0.220009 218230
F2 -48.491509 0.056722 0.062200 -3.437436 12994
H2CO -22.936125 0.586536 0.596700 -6.378001 96920
H2O -17.275666 0.353076 0.371900 -11.812535 6385
H2O2 -33.245714 0.407112 0.429400 -13.985917 224948
H2S -11.399974 0.279772 0.292000 -7.673428 24580
H3COH -24.155854 0.799686 0.818700 -11.931540 767277
H3CSH -18.290088 0.736309 0.757000 -12.983950 1471543
HCN -16.220032 0.486295 0.496900 -6.654462 90087
HCO -22.285095 0.438795 0.444700 -3.705432 264646
HCl -15.615378 0.164125 0.171000 -4.314148 11828
HF -24.934444 0.213761 0.226100 -7.742622 2438
HOCl -31.623491 0.256226 0.264700 -5.317269 833425
Li2 -0.429619 0.035744 0.038900 -1.980329 180
LiF -24.637272 0.222941 0.222000 0.590569 43868
LiH -0.786895 0.086668 0.092430 -3.615549 395
N2 -19.957050 0.350153 0.364600 -9.065931 13243
N2H4 -22.287467 0.667412 0.699600 -20.198424 852894
NH -10.433384 0.126646 0.133500 -4.300974 4446
NH2 -11.088118 0.278091 0.290400 -7.724329 9026
NH3 -11.767631 0.454313 0.475500 -13.294809 29383
NO -25.958343 0.238883 0.244500 -3.524805 43867
Na2 -0.390409 0.025317 0.026800 -0.930611 102
NaCl -15.286774 0.156265 0.157400 -0.712297 48248
O2 -32.025095 0.193072 0.192400 0.421444 34289
OH -16.582297 0.162996 0.170200 -4.520629 3298
P2 -13.103741 0.171867 0.186000 -8.868503 829197
PH2 -7.705763 0.233247 0.244000 -6.747395 24093
PH3 -8.343094 0.367289 0.389000 -13.623870 104522
S2 -20.394250 0.167004 0.164000 1.884880 4183273
SO -26.233230 0.203595 0.200700 1.816878 295075
SO2 -42.361600 0.415953 0.414400 0.974710 5879386
Si2 -7.634801 0.113992 0.121000 -4.397388 1158264
Si2H6 -11.366159 0.825613 0.849000 -14.675632 1649388
SiH2_1A1 -4.998740 0.231756 0.243000 -7.055508 9998
SiH2_3B1 -4.973700 0.206717 0.210000 -2.060386 16106
SiH3 -5.622160 0.351887 0.363000 -6.973443 78705
SiH4 -6.273254 0.499691 0.515000 -9.606554 95042
SiO -19.977172 0.300756 0.306700 -3.730222 127437
MAD 6.35
MAD = 6.35
QMC with Jastrow
Table
Total E Delta E Reference Error Ndet
Hartree Hartree Hartree kcal/mol
Be -1.008936 0.000023 0.000000 0.000033 53
C -5.423260 0.000076 0.000000 0.000107 292
Cl -14.954148 0.000202 0.000000 0.000286 3297
F -24.191477 0.000252 0.000000 0.000356 222
H -0.500003 0.000003 0.000000 0.000004 1
Li -0.196353 0.000001 0.000000 0.000001 1
N -9.791893 0.000090 0.000000 0.000127 161
Na -0.182093 0.000011 0.000000 0.000016 1
O -15.894937 0.000166 0.000000 0.000235 314
P -6.470693 0.000131 0.000000 0.000185 1155
S -10.120612 0.000159 0.000000 0.000225 2548
Si -3.764505 0.000087 0.000000 0.000123 1064
BeH -1.591076 0.000014 0.082138 0.000027 0.079400 1.717998 0.017147 832
C2H2 -12.498281 0.000132 0.651757 0.000201 0.642400 5.871354 0.126046 44849
C2H4 -13.750918 0.000161 0.904388 0.000221 0.899000 3.380793 0.138658 176223
C2H6 -14.988213 0.000510 1.141676 0.000532 1.136900 2.997250 0.333909 1730917
CH -6.057662 0.000209 0.134400 0.000222 0.133900 0.313648 0.139280 1347
CH2_1A1 -6.713371 0.000052 0.290105 0.000092 0.288900 0.756312 0.057541 6122
CH2_3B1 -6.729564 0.000048 0.306299 0.000090 0.304100 1.379802 0.056494 7896
CH3 -7.416224 0.000080 0.492956 0.000111 0.490800 1.352668 0.069349 22475
CH3Cl -22.507086 0.000639 0.629669 0.000675 0.631000 -0.835019 0.423506 1481325
CH4 -8.094495 0.000511 0.671224 0.000517 0.670300 0.579631 0.324427 152351
CN -15.503381 0.001043 0.288228 0.001049 0.288800 -0.358890 0.658412 48132
CO -21.735123 0.000184 0.416926 0.000259 0.413700 2.024133 0.162516 28515
CO2 -37.840680 0.000532 0.627546 0.000632 0.621400 3.856748 0.396313 205259
CS -15.817930 0.000160 0.274059 0.000238 0.274000 0.036753 0.149415 210314
Cl2 -30.003285 0.000697 0.094989 0.000806 0.094000 0.620667 0.505577 744248
ClF -39.242135 0.000505 0.096510 0.000599 0.100100 -2.252912 0.376015 91236
ClO -30.951000 0.000517 0.101915 0.000580 0.104700 -1.747928 0.363737 218230
F2 -48.435978 0.000535 0.053024 0.000735 0.062200 -5.758056 0.461165 12994
H2CO -22.917290 0.000421 0.599087 0.000459 0.596700 1.497898 0.288045 96920
H2O -17.259667 0.000126 0.364724 0.000209 0.371900 -4.502851 0.130863 6385
H2O2 -33.208496 0.001298 0.418616 0.001339 0.429400 -6.767230 0.840434 224948
H2S -11.410768 0.000106 0.290151 0.000191 0.292000 -1.160352 0.120076 24580
H3COH -24.140019 0.000912 0.821810 0.000930 0.818700 1.951836 0.583651 767277
H3CSH -18.294070 0.000783 0.750187 0.000803 0.757000 -4.274967 0.503869 1471543
HCN -16.212033 0.001145 0.496877 0.001151 0.496900 -0.014286 0.722279 90087
HCO -22.263218 0.000376 0.445018 0.000418 0.444700 0.199498 0.262080 264646
HCl -15.624439 0.000606 0.170288 0.000639 0.171000 -0.446721 0.400937 11828
HF -24.913752 0.001045 0.222272 0.001075 0.226100 -2.402033 0.674472 2438
HOCl -31.609230 0.000708 0.260142 0.000755 0.264700 -2.860417 0.473654 833425
Li2 -0.431518 0.000011 0.038811 0.000011 0.038900 -0.055827 0.006934 180
LiF -24.610026 0.000241 0.222196 0.000349 0.222000 0.122718 0.218790 43868
LiH -0.788462 0.000043 0.092105 0.000043 0.092430 -0.203712 0.026844 395
N2 -19.944826 0.000176 0.361039 0.000251 0.364600 -2.234271 0.157774 13243
N2H4 -22.269712 0.000946 0.685914 0.000963 0.699600 -8.587967 0.604160 852894
NH -10.421923 0.000057 0.130027 0.000107 0.133500 -2.179318 0.066882 4446
NH2 -11.078903 0.000085 0.287005 0.000124 0.290400 -2.130600 0.077538 9026
NH3 -11.761894 0.000080 0.469992 0.000121 0.475500 -3.456112 0.075924 29383
NO -25.926130 0.000479 0.239300 0.000515 0.244500 -3.263265 0.323094 43867
Na2 -0.391144 0.000023 0.026958 0.000032 0.026800 0.099104 0.020049 102
NaCl -15.295092 0.000675 0.158851 0.000705 0.157400 0.910275 0.442149 48248
O2 -31.979063 0.000287 0.189188 0.000439 0.192400 -2.015337 0.275350 34289
OH -16.562182 0.000069 0.167242 0.000180 0.170200 -1.856087 0.112682 3298
P2 -13.123155 0.000242 0.181769 0.000356 0.186000 -2.654890 0.223554 829197
PH2 -7.713700 0.000299 0.243002 0.000326 0.244000 -0.626468 0.204874 24093
PH3 -8.354123 0.000150 0.383421 0.000199 0.389000 -3.500612 0.125123 104522
S2 -20.405199 0.000543 0.163976 0.000630 0.164000 -0.015168 0.395217 4183273
SO -26.217414 0.000482 0.201865 0.000534 0.200700 0.731279 0.334908 295075
SO2 -42.325839 0.000976 0.415353 0.001043 0.414400 0.597851 0.654674 5879386
Si2 -7.645684 0.000467 0.116674 0.000498 0.121000 -2.714528 0.312416 1158264
Si2H6 -11.385204 0.000628 0.856177 0.000652 0.849000 4.503695 0.409268 1649388
SiH2_1A1 -5.010329 0.000061 0.245818 0.000106 0.243000 1.768226 0.066760 9998
SiH2_3B1 -4.978005 0.000055 0.213495 0.000103 0.210000 2.192943 0.064684 16106
SiH3 -5.629676 0.000090 0.365163 0.000126 0.363000 1.357086 0.078799 78705
SiH4 -6.284045 0.000114 0.519529 0.000144 0.515000 2.841690 0.090184 95042
SiO -19.967776 0.000424 0.308334 0.000463 0.306700 1.025334 0.290557 127437
2.06 0.35
MAD = 2.06 +/- 0.35

SHCI CBS extrpolation

e_cal ae_cal ae_nr ae_diff
Hartree Hartree Hartree kcal/mol
Be -14.619299
C -37.790303
Cl -459.707756
F -99.670712
H -0.500022
Li -7.432629
N -54.531128
Na -161.858676
O -75.006648
P -340.832654
S -397.676922
Si -288.940690
BeH -15.199473 0.080151 0.079400 0.471362
C2H2 -77.224092 0.643442 0.642400 0.654048
C2H4 -78.476138 0.895444 0.899000 -2.231310
C2H6 -79.714918 1.134180 1.136900 -1.706586
CH -38.424520 0.134195 0.133900 0.185192
CH2_1A1 -39.079299 0.288952 0.288900 0.032934
CH2_3B1 -39.093447 0.303101 0.304100 -0.627186
CH3 -39.779989 0.489620 0.490800 -0.740674
CH3Cl -499.629077 0.630952 0.631000 -0.030040
CH4 -40.459118 0.668727 0.670300 -0.987230
CN -92.608900 0.287470 0.288800 -0.834705
CO -113.209552 0.412602 0.413700 -0.689025
CO2 -188.423187 0.619589 0.621400 -1.136414
CS -435.741409 0.274185 0.274000 0.115810
Cl2 -919.514643 0.099132 0.094000 3.220430
ClF -559.480731 0.102263 0.100100 1.357171
ClO -534.820789 0.106386 0.104700 1.057672
F2 -199.403683 0.062259 0.062200 0.036747
H2CO -114.392685 0.595690 0.596700 -0.633632
H2O -76.378430 0.371738 0.371900 -0.101706
H2O2 -151.442605 0.429266 0.429400 -0.084188
H2S -398.970281 0.293315 0.292000 0.825212
H3COH -115.614657 0.817619 0.818700 -0.678576
H3CSH -438.224153 0.756840 0.757000 -0.100502
HCN -93.318972 0.497520 0.496900 0.388958
HCO -113.739917 0.442944 0.444700 -1.101779
HCl -460.381002 0.173224 0.171000 1.395590
HF -100.396928 0.226193 0.226100 0.058557
HOCl -535.480767 0.266342 0.264700 1.030108
Li2 -14.904025 0.038766 0.038900 -0.083782
LiF -107.324019 0.220678 0.222000 -0.829775
LiH -8.024795 0.092144 0.092430 -0.179530
N2 -109.425565 0.363309 0.364600 -0.809879
N2H4 -111.761469 0.699125 0.699600 -0.297956
NH -55.163729 0.132579 0.133500 -0.577957
NH2 -55.822341 0.291169 0.290400 0.482490
NH3 -56.506435 0.475241 0.475500 -0.162539
NO -129.780876 0.243101 0.244500 -0.877923
Na2 -323.743905 0.026553 0.026800 -0.155119
NaCl -621.727448 0.161016 0.157400 2.269060
O2 -150.205754 0.192459 0.192400 0.037001
OH -75.677816 0.171146 0.170200 0.593559
P2 -681.852605 0.187297 0.186000 0.814099
PH2 -342.081402 0.248704 0.244000 2.951632
PH3 -342.719845 0.387125 0.389000 -1.176798
S2 -795.520862 0.167018 0.164000 1.893839
SO -472.885918 0.202348 0.200700 1.034238
SO2 -548.110538 0.420321 0.414400 3.715458
Si2 -578.000623 0.119243 0.121000 -1.102673
Si2H6 -581.738255 0.856742 0.849000 4.858145
SiH2_1A1 -290.187000 0.246266 0.243000 2.049429
SiH2_3B1 -290.153964 0.213229 0.210000 2.026471
SiH3 -290.805608 0.364852 0.363000 1.161995
SiH4 -291.459934 0.519155 0.515000 2.607169
SiO -364.254311 0.306974 0.306700 0.171748
MAD 1.01

Data export 

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', '2.00', '5.00', '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)
print("Basis,Method,Mu,Molecule,TotalEnergy,TotalEnergyErr,AtomizationEnergy,AtomizationEnergyErr,Ndet")

def print_data(x,basis,method,mu):
ndet = ""
if mu is None:
 mu = ""
if len(x[0]) == 5:
 for line in x[2:]:
   if line[0] != "":
     if mu is not "":
       ndet = line[-1]
     line = [ line[0], line[1], "", line[2], ""]
     line = ",".join([str(x) for x in line[:5]])
     print (f"{basis},{method},{mu},{line},{ndet}")
else:
 for line in x[2:]:
   if line[0] != "":
     if mu is not "":
       ndet = line[-1]
     line = ",".join([str(x) for x in line[:5]])
     print (f"{basis},{method},{mu},{line},{ndet}")

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_cipsi_100,"cc-pVDZ","CIPSI","1.00"),
      (dz_cipsi_200,"cc-pVDZ","CIPSI","2.00"),
      (dz_cipsi_500,"cc-pVDZ","CIPSI","5.00"),
      (dz_cipsi_inf,"cc-pVDZ","CIPSI","inf"),
      (dz_dmc_000,"cc-pVDZ","DMC","0.00"),
      (dz_dmc_025,"cc-pVDZ","DMC","0.25"),
      (dz_dmc_050,"cc-pVDZ","DMC","0.50"),
      (dz_dmc_100,"cc-pVDZ","DMC","1.00"),
      (dz_dmc_200,"cc-pVDZ","DMC","2.00"),
      (dz_dmc_500,"cc-pVDZ","DMC","5.00"),
      (dz_dmc_inf,"cc-pVDZ","DMC","inf"),
      (dz_dmc_opt,"cc-pVDZ","DMC","opt"),
      (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"),
      (cbs_shci,"CBS","SHCI",None) 
]

# Extract reference data from a random data table
ref = [ [ x[0], " ", " ", x[5] ] for x in qz_dmc_000 if x[5] != ""]
print_data(ref, "", "Reference", "")

for name, basis, method, mu in data:
  print_data(name, basis, method, mu)

/scemama/RSDFT-CIPSI-QMC/src/commit/6f080ee388bcc86f7a79b71603e1cf103cabde3a/Data/rsdft.csv

Trash   ARCHIVE

C2

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

2
C2 
C       0.   0.  -0.62125
C       0.   0.   0.62125

Nuclear repulsion energy : 6.814354426334003

Pseudopotential 

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

cc-pVDZ-BFD 

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

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

C2 C
$\mu$ Ndet E(CIPSI) Ndet E(CIPSI) E_atomization
1.e-6 NA NA 22 -5.41505706988073 -10.830114
0.20 NA NA 9 -5.41545184840256 -10.830904
0.30 NA NA 21 -5.42042892115798 -10.840858
0.50 NA NA 135 -5.42445651484712 -10.848913
0.75 52960 -11.0308445085580 163 -5.42281416310061 0.18521618
1.00 104403 -11.0323357336759 330 -5.42008673295876 0.19216227
1.75 408078 -11.0314245120875 509 -5.41456475332999 0.20229501
2.50 822205 -11.0291998069478 513 -5.41233203015442 0.20453575
3.80 703001 -11.0267092471890 511 -5.41095120348554 0.20480684
5.70 715415 -11.0251197032813 498 -5.41028104327860 0.20455762
8.50 1421782 -11.0243736638120 498 -5.40994218754541 0.20448929
$\infty$ 722672 -11.0229208360228 498 -5.40958049910186 0.20375984
ExFCI NA -11.02347855 -5.40960365 0.20427125 
  reset
  set grid
  set xrange [0.0:6]
  set xtics 0.5
  set xlabel "1/$\mu$"
  set ylabel "E(sr-PBE)-E(FCI)"
  plot data u (1./$1):($3+11.02347855) w p notitle , data u (1./$1):($3+11.02347855) sm cs title "C_{2}", \
  data u (1./$1):(2.*$5+2.*5.40960365) w p notitle , data u (1./$1):(2.*$5+2.*5.40960365) sm cs title "C"

/scemama/RSDFT-CIPSI-QMC/media/commit/6f080ee388bcc86f7a79b71603e1cf103cabde3a/Data/c2-dz-bfd.png

QMC

#+NAME:c2-dz-bfd-qmc

C_2 C
$\mu$ Ndet E(DMC) Error Ndet E(DMC) Error E_atomization
1.e-6 NA NA NA 22 -5.4167052434 0.0000222156 -10.833410 - NA sqrt(9.8706577e-10 + NA^2)
0.20 NA NA NA 9 -5.4165906853 0.0000221124 -10.833181 - NA sqrt(9.7791647e-10 + NA^2)
0.30 NA NA NA 21 -5.4188382207 0.0000229444 -10.837676 - NA sqrt(1.0528910e-9 + NA^2)
0.50 NA NA NA 135 -5.4223620093 0.0000352887 -10.844724 - NA sqrt(2.4905847e-9 + NA^2)
0.75 52960 -11.0824209839 0.0002919653 163 -5.4269017472 0.0000303835 0.22861749 2.9511023e-4
1.00 104403 -11.0883588662 0.0003090548 330 -5.4297546085 0.0000282413 0.22884965 3.1162479e-4
1.75 408078 -11.0922216603 0.0003714282 509 -5.4319232617 0.0000273252 0.22837514 3.7343305e-4
2.50 822205 -11.0917742794 0.0007445867 513 -5.4320468517 0.0000326056 0.22768058 7.4601314e-4
3.80 703001 -11.0917756277 0.0005178753 511 -5.4319428879 0.0000258094 0.22788985 5.1915997e-4
5.70 715415 -11.0911492931 0.0005317107 498 -5.4318199101 0.0000282036 0.22750947 5.3320461e-4
8.50 1421782 -11.0904822882 0.0009636942 498 -5.4318044503 0.0000339472 0.22687339 9.6488929e-4
inf 722672 -11.0906232109 0.0004176631 498 -5.4317735738 0.0000258448 0.22707606 4.1925931e-4 
  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"

/scemama/RSDFT-CIPSI-QMC/media/commit/6f080ee388bcc86f7a79b71603e1cf103cabde3a/Data/c2-dz-bfd-qmc.png

Analyzis of coefficients

cc-pVTZ-BFD 

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

68 AOs, 58 MOs

HF energy:
C2
C
i-FCIQMC dissociation energy: 139.69(8) kcal/mol = 0.2226(1) au
CIPSI with natural orbitals
C2 C
$\mu$ Ndet E(CIPSI) Ndet 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 
   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"

/scemama/RSDFT-CIPSI-QMC/media/commit/6f080ee388bcc86f7a79b71603e1cf103cabde3a/Data/c2-tz-bfd.png

cc-pVQZ-BFD 

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

138 AOs, _ MOs HF energy:

HF energy:
C2
C
CCSD(T) dissociation energy: ??? au
CIPSI with natural orbitals

#+NAME:c2-qz-bfd

C2 C
$\mu$ Ndet E(CIPSI) Ndet 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

G2, $\mu=1/2$

FCI avec extrapolation

FCI avec mu=0.5, mu=1.0

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

Work

R

Initialize packages 

to_kcal <- 627.502164882
library(ggplot2)
library(latex2exp)
library(extrafont)
loadfonts()
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Read csv 

mad = function(x) { mean(abs(x)) }
raw_data <- read.csv("rsdft.csv")
ref <- subset(raw_data, Method == "Reference")[c("Molecule","AtomizationEnergy")]

tmp <- subset(raw_data, (Method == "DMC" & Basis == "cc-pVTZ" & AtomizationEnergy != 0.))[c("Molecule","AtomizationEnergy")]

get_ref = function(name) {
l <- subset(ref,(Molecule == name))$"AtomizationEnergy"
ifelse( length(l) == 0, 0.,l[1])
}
raw_data$ref <- sapply(raw_data$"Molecule", get_ref)
raw_data$ae.diff <- (raw_data$"AtomizationEnergy" - raw_data$ref) * to_kcal
summary(raw_data)
Basis          Method           Mu          Molecule   
 :  55   DMC    :1005          :1127   BeH    :  46  
 CBS    :  67   CIPSI  : 938   0.00   : 402   C2H2   :  46  
 cc-pVDZ:1340   B3LYP  : 201   0.25   : 402   C2H4   :  46  
 cc-pVQZ: 737   BLYP   : 201   0.50   : 402   C2H6   :  46  
 cc-pVTZ: 871   CCSD(T): 201   1.00   : 268   CH     :  46  
  PBE    : 201   2.00   : 134   CH2_1A1:  46  
  (Other): 323   (Other): 335   (Other):2794  
  TotalEnergy        TotalEnergyErr   AtomizationEnergy AtomizationEnergyErr
 Min.   :-919.5146   Min.   :0.0000   Min.   :0.0000    Min.   :-75.1781    
 1st Qu.: -22.9064   1st Qu.:0.0003   1st Qu.:0.1543    1st Qu.: -4.9786    
 Median : -14.9620   Median :0.0015   Median :0.2740    Median :  0.0002    
 Mean   : -20.5532   Mean   :0.1480   Mean   :0.3306    Mean   : -3.5419    
 3rd Qu.:  -6.7178   3rd Qu.:0.2385   3rd Qu.:0.4679    3rd Qu.:  0.0007    
 Max.   :  -0.0226   Max.   :1.1423   Max.   :1.1520    Max.   :198.3121    
 NA's   :55          NA's   :1295     NA's   :408       NA's   :1343        
Ndet               ref             ae.diff       
 Min.   :       0   Min.   :0.00000   Min.   :-70.699  
 1st Qu.:      31   1st Qu.:0.09243   1st Qu.: -5.196  
 Median :     899   Median :0.24300   Median :  0.000  
 Mean   : 1229087   Mean   :0.29096   Mean   : -3.109  
 3rd Qu.:   78705   3rd Qu.:0.42940   3rd Qu.:  0.000  
 Max.   :19555662   Max.   :1.13690   Max.   : 12.632  
 NA's   :1139                         NA's   :408

Overlap with Jastrow optimized wf

Parameters of the Jastrow: a r12 / (1 + b r12) p r12^2 / (1 + p r12^2) a = 1/2 b = 1/2(sqrt(pi)) = 0.886226925453 p_H = 0.3467 p_O = 1.1485 (energy minimization)

p <- ggplot(data = data.frame(x = 0), mapping = aes(x = x))
fun.0 <- function(x) (1.1485 * x^2) / (1 + 1.1485* x^2)
fun.1 <- function(x) (0.3467 * x^2) / (1 + 0.3467* x^2)
fun.2 <- function(x) (0.5 * x) / (1 + 0.5*sqrt(pi) * x)
p <- p + stat_function(fun = fun.0) + xlim(0,5)
p <- p + stat_function(fun = fun.1) + xlim(0,5)
p <- p + stat_function(fun = fun.2) + xlim(0,5)
p

/tmp/babel-0OtcKh/figurePGHfN9.png

normalize <- function(x) {x / sqrt(sum(x^2))}
FCI <- normalize(scan("fci.dat"))
d = data.frame(FCI)
d$mu_0 <- normalize(scan("mu00.dat"))
d$mu_025 <- normalize(scan("mu25.dat"))
d$mu_05 <- normalize(scan("mu05.dat"))
d$mu_1  <- normalize(scan("mu10.dat"))
d$mu_2  <- normalize(scan("mu20.dat"))
d$mu_5  <- normalize(scan("mu50.dat"))
d$mu_inf<- normalize(scan("diag.dat"))
d$jast  <- normalize(scan("jast.dat"))
overlap <- function(x) {x <- abs(crossprod(x,jast)[1]) }
ov <- apply(d,2,overlap)
ov
Read 200 items

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Read 200 items

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Read 200 items

 Named num [1:9] 0.991 0.988 0.989 0.992 0.994 ...
 - attr(*, "names")= chr [1:9] "FCI" "mu_0" "mu_025" "mu_05" ...

ov <- subset(ov, names(ov) != "jast" & names(ov) != "FCI")
mu <- c(0., 0.25, 0.5, 1., 2., 5., 1.e6)
X <- mu/(mu+1.)
mu <- as.character(mu)
mu[7] <- TeX("$\\infty$")
p <- ggplot(data.frame(ov, X), aes(y=ov, x=X))
p <- p + geom_point()
p <- p + scale_x_continuous(name=TeX("$\\mu$"), breaks=X, labels=mu) 
p <- p + scale_y_continuous(name = TeX("Overlap") )
p <- p + theme(text = element_text(size = 20, family="Times"), legend.position = c(.15, .15))
p

/tmp/babel-0OtcKh/figure6cb0ql.png

Optimal mu

Table

Find the optimal $\mu$ in cc-pVDZ for each molecule and atom, making a spline interpolation of the total energy wrt $\mu$.

rows <- list()
j <- 0
for (mol in levels(ref$"Molecule") )
{
data <- subset(raw_data, (Method == "DMC" & Basis == "cc-pVDZ" & Molecule == mol & Mu != "opt"))
data$"Mu" <- as.numeric(data$"Mu")
vdz        <- data["Mu"]
vdz$"X"    <- data$"Mu"/(data$"Mu"+1.)
vdz$"E"    <- data$"TotalEnergy"
vdz$"E.lo" <- data$"TotalEnergy" - data$"TotalEnergyErr"
vdz$"E.hi" <- data$"TotalEnergy" + data$"TotalEnergyErr"
vdz$"Basis" <- "VDZ-BFD"
vdz$"X"[7] <- 1.
vdz$"Mu"[7] <- TeX("$\\infty$")
vdz.spline_int <- as.data.frame(spline(vdz$"X", vdz$"E", n=101))
vdz.spline_int_lo <- as.data.frame(spline(vdz$"X", vdz$"E.lo", n=101))
vdz.spline_int_hi <- as.data.frame(spline(vdz$"X", vdz$"E.hi", n=101))
Emin = min(vdz.spline_int)
i <- which(vdz.spline_int$y == Emin)
x <- vdz.spline_int$x[i]
Eerr <- (vdz.spline_int_hi$y - vdz.spline_int_lo$y)[i] 
mu <- x / (1-x)
dat <- data.frame("Molecule"=mol, "Mu"=mu, "TotalEnergy"=Emin, "TotalEnergyErr"=Eerr)
j <- j + 1
rows[[j]] <- dat
}
mu_opt = do.call(rbind, rows)
mu_opt
Molecule        Mu TotalEnergy TotalEnergyErr
1        Be 22.076923  -1.0104925   5.769640e-06
2       BeH  3.918033  -1.5804522  -3.092773e-05
3         C  6.500000  -5.4320500   1.999488e-04
4      C2H2  5.976744 -12.4977890   1.631542e-03
5      C2H4  5.976744 -13.7496692   3.475880e-03
6      C2H6  5.976744 -14.9862763   3.649831e-03
7        CH  6.142857  -6.0641447   4.604460e-04
8   CH2_1A1  6.500000  -6.7168723   9.408143e-04
9   CH2_3B1  6.500000  -6.7315386   8.420592e-04
10      CH3  5.250000  -7.4161384   4.575831e-04
11    CH3Cl  6.692308 -22.5123351   4.313597e-03
12      CH4  5.818182  -8.0950439   6.943745e-04
13       Cl       Inf -14.9623070   5.120000e-04
14      Cl2  6.317073 -30.0149662   4.286545e-03
15      ClF       Inf -39.2471030   2.942000e-03
16      ClO  6.317073 -30.9553639   3.379987e-03
17       CN  6.142857 -15.5135815   1.475441e-03
18       CO  6.317073 -21.7422093   1.746556e-03
19      CO2       Inf -37.8388280   3.554000e-03
20       CS  8.090909 -15.8227883   2.261302e-03
21        F  6.692308 -24.1947898   7.291550e-04
22       F2 10.538462 -48.4486772   1.191581e-02
23        H  2.000000  -0.5000220   3.200000e-05
24     H2CO  6.317073 -22.9170478   3.280498e-03
25      H2O  6.142857 -17.2591198   1.451158e-03
26     H2O2 19.000000 -33.2358899  -4.071474e-03
27      H2S  6.317073 -11.4106220   4.174444e-04
28    H3COH       Inf -24.1332880   2.934000e-03
29    H3CSH  6.142857 -18.2991121   4.432337e-03
30      HCl  6.692308 -15.6303653   1.821596e-03
31      HCN  6.142857 -16.2206750   1.801664e-03
32      HCO  5.976744 -22.2672833   3.238134e-03
33       HF  6.142857 -24.9103839   1.130866e-03
34     HOCl  8.677419 -31.6179815   2.879019e-03
35       Li 22.076923  -0.1963761   3.904561e-05
36      Li2 22.076923  -0.4317381   1.040406e-04
37      LiF  6.317073 -24.6087084   1.505761e-03
38      LiH  6.142857  -0.7887410   3.993582e-05
39        N  6.500000  -9.7986241   2.993923e-04
40       N2  6.142857 -19.9524462   1.089443e-03
41     N2H4  5.976744 -22.2697720   4.213610e-03
42       Na 26.272727  -0.1822304   1.180745e-04
43      Na2 22.076923  -0.3915674   2.174183e-04
44     NaCl 19.000000 -15.3131353   9.113055e-03
45       NH  6.142857 -10.4264783   7.713270e-04
46      NH2  6.142857 -11.0809754   1.375113e-03
47      NH3  5.818182 -11.7605110   3.663185e-04
48       NO  6.142857 -25.9343787   2.038331e-03
49        O  6.317073 -15.9016039   5.110339e-04
50       O2  8.090909 -31.9863532  -1.189911e-03
51       OH  6.500000 -16.5656422   1.038452e-03
52        P  6.317073  -6.4727574   3.574169e-04
53       P2  6.317073 -13.1211638   2.071087e-03
54      PH2       Inf  -7.7124550   8.060000e-04
55      PH3       Inf  -8.3503240   1.756000e-03
56        S       Inf -10.1249220   3.820000e-04
57       S2 16.647059 -20.4112519  -1.963031e-03
58       Si       Inf  -3.7651370   1.260000e-04
59      Si2 10.538462  -7.6463418   1.778160e-04
60    Si2H6  8.677419 -11.3730775   3.703778e-04
61 SiH2_1A1 17.750000  -5.0122525   5.573410e-04
62 SiH2_3B1 19.000000  -4.9762802  -8.064654e-04
63     SiH3 22.076923  -5.6262336  -6.690674e-03
64     SiH4  6.142857  -6.2776229   9.405144e-04
65      SiO  7.571429 -19.9632204   2.175365e-03
66       SO       Inf -26.2122290   4.822000e-03
67      SO2  6.500000 -42.2992438   6.376208e-03
Atoms

Average percentage of the difference EDMC(KS) - EDMC(FCI) for all atoms.

atoms = c("Be", "C", "Cl", "F", "N", "O", "P", "S", "Si")
mid <- rep(0.,7)
hi  <- rep(0.,7)
lo  <- rep(0.,7)
x   <- rep(0.,7)

for (atom in atoms) {
data <- subset(raw_data, (Method == "DMC" & Basis == "cc-pVDZ" & Molecule == atom))
vdz        = data["Mu"]
data$"Mu" <- as.numeric(data$"Mu")
vdz$"X"    = data$"Mu"/(data$"Mu"+1.)
vdz$"E"    = data$"TotalEnergy"
vdz$"E.lo" = data$"TotalEnergy" - data$"TotalEnergyErr"
vdz$"E.hi" = data$"TotalEnergy" + data$"TotalEnergyErr"
vdz$"Basis"  = "VDZ-BFD"
vdz$"X"[7] <- 1.
vdz$"Mu"[7] <- TeX("$\\infty$")
#   vdz.spline_int <- as.data.frame(spline(vdz$"X", vdz$"E", n=101))
#   vdz.spline_int_lo <- as.data.frame(spline(vdz$"X", vdz$"E.lo", n=101))
#   vdz.spline_int_hi <- as.data.frame(spline(vdz$"X", vdz$"E.hi", n=101))

#   vdz.spline_int_lo$y <- (vdz.spline_int_lo$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101])
#   vdz.spline_int_hi$y <- (vdz.spline_int_hi$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101])
#   vdz.spline_int$y <- (vdz.spline_int$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101])

#   mid <- mid + vdz.spline_int$y 
#   hi  <- hi  + vdz.spline_int_hi$y 
#   lo  <- lo  + vdz.spline_int_lo$y 
#   x   <- vdz.spline_int$x

mid <- mid + (vdz$"E" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7])
hi  <- hi  + (vdz$"E.hi" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7])
lo  <- lo  + (vdz$"E.lo" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7])
x   <- vdz$"X"
}

out = data.frame(mid)
out$mid <- mid / length(atoms) 
out$hi  <- hi  / length(atoms) 
out$lo  <- lo  / length(atoms) 
out$x   <- x 

breaks <- vdz$"X"
labels <- vdz$"Mu" 
labels[7] <- TeX("$\\infty$")

p <- ggplot(out, aes(x=x, y=mid, ymin=lo, ymax=hi) )
p <- p + geom_point()
p <- p + geom_ribbon(alpha=0.5) 
p <- p + scale_x_continuous(name=TeX("$\\mu$"), breaks=breaks, labels=labels) 
p <- p + scale_y_continuous(name = TeX("\\frac{E_{DMC} - E_{DMC}(FCI)}{E_{DMC}(KS) - E_{DMC}(FCI)}"), breaks=seq(0.,1.,0.2))
p <- p + theme(text = element_text(size = 20, family="Times"), legend.position = c(.15, .15))
p

/tmp/babel-8WVd9w/figureBMs1Mr.png

Molecules 
molecules <- c("BeH", "C2H2", "C2H4", "C2H6", "CH", "CH2_1A1", "CH2_3B1", "CH3", "CH3Cl", "CH4", "CN", "CO", "CO2", "CS", "Cl2", "ClF", "ClO", "F2", "H2CO", "H2O", "H2O2", "H2S", "H3COH", "H3CSH", "HCN", "HCO", "HCl", "HF", "HOCl", "Li2", "LiF", "LiH", "N2", "N2H4", "NH", "NH2", "NH3", "NO", "Na2", "NaCl", "O2", "OH", "P2", "PH2", "PH3", "S2", "SO", "SO2", "Si2", "Si2H6", "SiH2_1A1", "SiH2_3B1", "SiH3", "SiH4", "SiO")
molecules <- c("H2O")
mid <- rep(0.,101)
hi  <- rep(0.,101)
lo  <- rep(0.,101)
x   <- rep(0.,101)

#mid <- rep(0.,7)
#hi  <- rep(0.,7)
#lo  <- rep(0.,7)
#x   <- rep(0.,7)

for (molecule in molecules) {
data <- subset(raw_data, (Method == "DMC" & Basis == "cc-pVDZ" & Molecule == molecule & Mu != "opt"))
vdz        = data["Mu"]
data$"Mu" <- na.omit(as.numeric(data$"Mu"))
vdz$"X"    = data$"Mu"/(data$"Mu"+1.)
vdz$"E"    = data$"TotalEnergy"
vdz$"E.lo" = data$"TotalEnergy" - data$"TotalEnergyErr"
vdz$"E.hi" = data$"TotalEnergy" + data$"TotalEnergyErr"
vdz$"Basis"  = "VDZ-BFD"
vdz$"X"[7] <- 1.
vdz$"Mu"[7] <- TeX("$\\infty$")
vdz.spline_int <- as.data.frame(spline(vdz$"X", vdz$"E", n=101))
vdz.spline_int_lo <- as.data.frame(spline(vdz$"X", vdz$"E.lo", n=101))
vdz.spline_int_hi <- as.data.frame(spline(vdz$"X", vdz$"E.hi", n=101))

vdz.spline_int_lo$y <- (vdz.spline_int_lo$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101])
vdz.spline_int_hi$y <- (vdz.spline_int_hi$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101])
vdz.spline_int$y <- (vdz.spline_int$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101])

mid <- mid + vdz.spline_int$y 
hi  <- hi  + vdz.spline_int_hi$y 
lo  <- lo  + vdz.spline_int_lo$y 
x   <- vdz.spline_int$x

#   mid <- mid + (vdz$"E" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7])
#   hi  <- hi  + (vdz$"E.hi" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7])
#   lo  <- lo  + (vdz$"E.lo" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7])
#   x   <- vdz$"X"
}

out = data.frame(mid)
out$mid <- mid / length(molecules) 
out$hi  <- hi  / length(molecules) 
out$lo  <- lo  / length(molecules) 
out$x   <- x 

breaks <- vdz$"X"
labels <- vdz$"Mu" 
labels[7] <- TeX("$\\infty$")

p <- ggplot(out, aes(x=x, y=mid, ymin=lo, ymax=hi) )
p <- p + geom_line()
p <- p + geom_ribbon(alpha=0.5) 
p <- p + scale_x_continuous(name=TeX("$\\mu$"), breaks=breaks, labels=labels) 
p <- p + scale_y_continuous(name = TeX("\\frac{E_{DMC} - E_{DMC}(FCI)}{E_{DMC}(KS) - E_{DMC}(FCI)}"))
p <- p + theme(text = element_text(size = 20, family="Times"), legend.position = c(.15, .15))
p

/tmp/babel-8WVd9w/figureRuNz9o.png

Figure H2O R 

str(data) 
data$X
data$X..mu.
'data.frame':	11 obs. of  8 variables:
 $ X..mu.   : num  0 0.2 0.5 0.75 1 1.75 2.5 3.8 5.7 8.5 ...
 $ X        : num  0 0.167 0.333 0.429 0.5 ...
 $ N_.det.  : int  11 23 1442 3213 6743 54540 51691 103059 102599 101803 ...
 $ E.DMC.   : num  -17.3 -17.3 -17.3 -17.3 -17.3 ...
 $ Error    : num  6.17e-05 6.74e-05 1.48e-04 1.76e-04 1.88e-04 ...
 $ N_.det..1: int  23 23 1699 13362 25673 207475 858123 1621513 1629655 1643301 ...
 $ E.DMC..1 : num  -17.3 -17.3 -17.3 -17.3 -17.3 ...
 $ Error.1  : num  6.75e-05 8.06e-05 1.59e-04 2.83e-04 2.16e-04 ...

 [1] 0.0000000 0.1666667 0.3333333 0.4285714 0.5000000 0.6363636 0.7142857
 [8] 0.7916667 0.8507463 0.8947368 1.0000000

 [1] 0.00 0.20 0.50 0.75 1.00 1.75 2.50 3.80 5.70 8.50  Inf

vdz        = data["X"]
vdz$"E"    = data$"E.DMC."
vdz$"E.lo" = data$"E.DMC." - data$"Error"
vdz$"E.hi" = data$"E.DMC." + data$"Error"
vdz$Basis  = "VDZ-BFD"
vdz.spline_int <- as.data.frame(spline(vdz$X, vdz$E))

vtz        = data["X"]
vtz$"E"    = data$"E.DMC..1"
vtz$"E.lo" = data$"E.DMC..1" - data$"Error.1"
vtz$"E.hi" = data$"E.DMC..1" + data$"Error.1"
vtz$Basis  = "VTZ-BFD"
vtz.spline_int <- as.data.frame(spline(vtz$X, vtz$E))

d = rbind(vdz,vtz)
str(vdz)

breaks <- data$"X"
labels <- data$"X..mu" 
labels[9] <- ""
labels[11] <- TeX("$\\infty$")

spline_int1 <- as.data.frame(spline(d$X, d$E))

p <- ggplot(d, aes(x=X, y=E, ymin=E.lo, ymax=E.hi, fill=Basis ))
p <- p + geom_point()
p <- p + geom_ribbon(alpha=0.5) 
	#p <- p + geom_smooth(span=.7, se=FALSE)
	#p <- p + geom_line(data = vdz.spline_int, aes(x = x, y = y))
p <- p + scale_x_continuous(name=TeX("$\\mu$"), breaks=breaks, labels=labels) 
p <- p + scale_y_continuous(name = TeX("Energy (a.u.)"), breaks=seq(-17.266,-17.252,0.002))
p <- p + theme(text = element_text(size = 20, family="Times"), legend.position = c(.15, .15))
p

/tmp/babel-cHKMq8/figureXKea51.png

pdf("../Manuscript/h2o-dmc.pdf", family="Times", width=8, height=5)
p
dev.off()

null device 
          1

Figure MAD R DZ 

data <- data.frame(ref["Molecule"])
data <- subset(raw_data, (Method == "DMC" & Basis == "cc-pVDZ" & AtomizationEnergy != 0.))
aggregate(ae.diff~Mu, na.omit(data), mad)
 Mu  ae.diff
1 0.00 5.069784
2 0.25 4.038558
3 0.50 3.743644
4 1.00 5.417523
5 2.00 5.977186
6 5.00 6.176869
7  inf 7.380395
8  opt 5.839398

fill <- "#4271AE"
line <- "#1F3552"
d = data[c("Mu","ae.diff","Molecule")]
d$Mu <- factor(d$Mu)

labels <- as.character(c("0.00", "0.25", "0.50", "1.00", "2.00", "5.00", "$\\infty$") )
labels[7] <- TeX(labels[7])
labels[8] <- "Optimal"
p <- ggplot(d, aes(x=Mu, y=ae.diff)) + geom_boxplot()
p <- p + scale_x_discrete(name=TeX("$\\mu$"), labels=labels) 
p <- p + scale_y_continuous(name = TeX("Error (kcal/mol)"))
p <- p + geom_boxplot(fill = fill, colour = line, alpha = 0.7, outlier.colour = "#1F3552", outlier.shape = 20) 
p <- p + geom_jitter(width=0.1,size=1.,aes(color=Molecule), show.legend=FALSE)
p <- p + theme(text = element_text(size = 20, family="Times"))
p

/tmp/babel-8WVd9w/figurePbpfm7.png

pdf("../Manuscript/g2-dmc-dz.pdf", family="Times", width=8, height=5)
p
dev.off()

null device 
          1

Figure MAD R TZ 

data <- data.frame(ref["Molecule"])
data <- subset(raw_data, (Method == "DMC" & Basis == "cc-pVTZ" & AtomizationEnergy != 0.))
aggregate(ae.diff~Mu, na.omit(data), mad)

    Mu  ae.diff
1 0.00 3.518005
2 0.25 3.390018
3 0.50 2.459888
4 1.00 4.383593

fill <- "#4271AE"
line <- "#1F3552"
d = data[c("Mu","ae.diff","Molecule")]
d$Mu <- factor(d$Mu)

labels <- as.character(c("0.00", "0.25", "0.50", "1.00" ) )
p <- ggplot(d, aes(x=Mu, y=ae.diff)) + geom_boxplot()
p <- p + scale_x_discrete(name=TeX("$\\mu$"),
 breaks=c("0", "0.25", "0.5", "1" ), labels=labels)
p <- p + scale_y_continuous(name = TeX("Error (kcal/mol)"))
p <- p + geom_boxplot(fill = fill, colour = line, alpha = 0.7, outlier.colour = "#1F3552", outlier.shape = 20) 
p <- p + geom_jitter(width=0.1,size=1.,aes(color=Molecule), show.legend=FALSE)
p <- p + theme(text = element_text(size = 20, family="Times"))
p

/tmp/babel-cHKMq8/figurebHUlqc.png

pdf("../Manuscript/g2-dmc-tz.pdf", family="Times", width=8, height=5)
p
dev.off()

null device 
          1

Figure MAD R QZ 

data <- data.frame(ref["Molecule"])
data <- subset(raw_data, (Method == "DMC" & Basis == "cc-pVQZ" & AtomizationEnergy != 0.))
aggregate(ae.diff~Mu, na.omit(data), mad)

    Mu  ae.diff
1 0.00 3.161299
2 0.25 2.899334
3 0.50 2.064813

fill <- "#4271AE"
line <- "#1F3552"
d = data[c("Mu","ae.diff","Molecule")]
d$Mu <- factor(d$Mu)

p <- ggplot(d, aes(x=Mu, y=ae.diff)) + geom_boxplot()
p <- p + scale_x_discrete(name=TeX("$\\mu$"),
 breaks=c("0", "0.25", "0.5" ),
 labels=as.character(c("0.00", "0.25", "0.50" ) ))
p <- p + scale_y_continuous(name = TeX("Error (kcal/mol)"))
p <- p + geom_boxplot(fill = fill, colour = line, alpha = 0.7, outlier.colour = "#1F3552", outlier.shape = 20) 
p <- p + geom_jitter(width=0.05,size=2.,aes(color=Molecule), show.legend=FALSE)
p <- p + theme(text = element_text(size = 20, family="Times"))
p

/tmp/babel-cHKMq8/figureZUK13c.png

pdf("../Manuscript/g2-dmc-qz.pdf", family="Times", width=8, height=5)
p
dev.off()

null device 
          1

Gnuplot

Figure H2O gnuplot

#+NAME:tab1

$\mu$ Ndet E(DMC) Error Ndet E(DMC) Error
0.00 0. 11 -17.2535927658 0.0000616883 23 -17.2567442368 0.0000674814
0.20 0.16666667 23 -17.2537299553 0.0000673868 23 -17.2567293499 0.0000806448
0.50 0.33333333 1442 -17.2539120512 0.0001475010 1699 -17.2577489156 0.0001590032
0.75 0.42857143 3213 -17.2551351593 0.0001757492 13362 -17.2583975528 0.0002828675
1.00 0.5 6743 -17.2566320269 0.0001881680 25673 -17.2609826285 0.0002158278
1.75 0.63636364 54540 -17.2595366309 0.0003193539 207475 -17.2635480054 0.0001864936
2.50 0.71428571 51691 -17.2593693798 0.0002564347 858123 -17.2643468817 0.0003484087
3.80 0.79166667 103059 -17.2586706893 0.0002222800 1621513 -17.2636697373 0.0002950991
5.70 0.85074627 102599 -17.2577349871 0.0002927319 1629655 -17.2631675892 0.0003358884
8.50 0.89473684 101803 -17.2572986405 0.0002283964 1643301 -17.2632963114 0.0003799317
inf 1 200521 -17.2567650693 0.0005779960 1631982 -17.2638832283 0.0002702253 
set termoption font "Times"
set termoption fontscale 0.6
reset
set grid
set xrange [.0:1.00]
set key top right

set xlabel "{/Symbol m}"
set ylabel "E_{DMC}"
set format y "%.3f"

set ytics 0.001
set xtics ("DFT" 0, "0.2" 0.2/1.2, "0.5" 0.5/1.5, "0.75" 0.75/1.75, "1.0" 0.5, \
"1.75" 1.75/2.75, "2.5" 2.5/3.5, "3.8" 3.8/4.8, "5.7" 5.7/6.7, "8.5" 8.5/9.5, "FCI" 1)

set style fill transparent solid 0.25 # partial transparency
set style fill noborder # no separate top/bottom lines

plot data u 2:($4+$5):($4-$5) w filledcurves notitle lc "blue", \
 data u 2:4 w l lc "blue" title "VDZ-BFD",\
 data u 2:($7+$8):($7-$8) w filledcurves notitle lc "red", \
 data u 2:7 w l lc "red" title "VTZ-BFD"

/scemama/RSDFT-CIPSI-QMC/src/commit/6f080ee388bcc86f7a79b71603e1cf103cabde3a/Manuscript/h2o-dmc.pdf

Figure H2O polar

#+NAME:tab1

$\mu$ Ndet E(DMC) Error Ndet E(DMC) Error
0.00 0. 11 -17.2535927658 0.0000616883 23 -17.2567442368 0.0000674814
0.20 0.16666667 23 -17.2537299553 0.0000673868 23 -17.2567293499 0.0000806448
0.50 0.33333333 1442 -17.2539120512 0.0001475010 1699 -17.2577489156 0.0001590032
0.75 0.42857143 3213 -17.2551351593 0.0001757492 13362 -17.2583975528 0.0002828675
1.00 0.5 6743 -17.2566320269 0.0001881680 25673 -17.2609826285 0.0002158278
1.75 0.63636364 54540 -17.2595366309 0.0003193539 207475 -17.2635480054 0.0001864936
2.50 0.71428571 51691 -17.2593693798 0.0002564347 858123 -17.2643468817 0.0003484087
3.80 0.79166667 103059 -17.2586706893 0.0002222800 1621513 -17.2636697373 0.0002950991
5.70 0.85074627 102599 -17.2577349871 0.0002927319 1629655 -17.2631675892 0.0003358884
8.50 0.89473684 101803 -17.2572986405 0.0002283964 1643301 -17.2632963114 0.0003799317
inf 1 200521 -17.2567650693 0.0005779960 1631982 -17.2638832283 0.0002702253 
set termoption font "Times"
set termoption fontscale 0.6
reset
set grid
set polar
#set xrange [.0:1.00]
set key top right

#set xlabel "{/Symbol m}"
#set ylabel "E_{DMC}"
#set format y "%.3f"

#set ytics 0.001
#set xtics ("DFT" 0, "0.2" 0.2/1.2, "0.5" 0.5/1.5, "0.75" 0.75/1.75, "1.0" 0.5, \
"1.75" 1.75/2.75, "2.5" 2.5/3.5, "3.8" 3.8/4.8, "5.7" 5.7/6.7, "8.5" 8.5/9.5, "FCI" 1)

set xrange [0:.012]
set yrange [0:.010]
set style fill transparent solid 0.25 # partial transparency
set style fill noborder # no separate top/bottom lines
a=-17.265
plot data u ($2*pi/2.):(($4+$5-a)):(($4-$5-a)) w filledcurves notitle lc "blue", \
 data u ($2*pi/2.):($4-a) w l lc "blue" title "VDZ-BFD",\
 data u ($2*pi/2.):($7+$8-a):(($7-$8-a)) w filledcurves notitle lc "red", \
 data u ($2*pi/2.):($7-a) w l lc "red" title "VTZ-BFD"

/scemama/RSDFT-CIPSI-QMC/media/commit/6f080ee388bcc86f7a79b71603e1cf103cabde3a/Manuscript/h2o-dmc.png

Figure MAD DZ 

tables =  [ dz_dmc_000 , dz_dmc_025, dz_dmc_050, dz_dmc_100, dz_dmc_inf, cbs_shci ]
import numpy as np

n=1000

# Find xmin, xmax
xmin = 0.
xmax = 0.
for tmp in tables:
data = [ x[6]  for x in tmp if x[7] ]
data = np.array(data)
xmin = min(xmin, np.min(data)-2.0)
xmax = max(xmax, np.max(data)+2.0)

x = np.linspace(xmin, xmax, n)

# Compute curves
def f(x0,sigma):
return 1./(sigma * np.sqrt(2.*np.pi)) * np.exp( -(x - x0)**2/(2.*sigma*sigma))

outputs = [x]
for tmp in tables:
data = [ [ x[6], 2.*x[7] ]  for x in tmp if x[7] ]
data = np.array(data)

y = f(1., 1.) - f(1.,1.)
for a,b in data:
    y += f(a,b)
outputs.append(y)

print("#+NAME: dmc-dz-curves")
for line in np.transpose(np.array(outputs)):
to_print = [ "%15.8e"%(X) for X in list(line) ]
print("| %s |"%("|".join(to_print)))
-3.56214050e+01 5.56092476e-02 2.74521425e-15 1.95328450e-14 5.56521016e-33 3.87405455e-02
-3.55761287e+01 6.07100053e-02 3.41841915e-15 2.28758856e-14 1.04032002e-32 3.97835011e-02
-3.55308525e+01 6.61455804e-02 4.25351493e-15 2.67798597e-14 1.93950519e-32 4.08434970e-02
-3.54855762e+01 7.19231502e-02 5.28864225e-15 3.13369448e-14 3.60623095e-32 4.19204072e-02
-3.54402999e+01 7.80483776e-02 6.57073571e-15 3.66541353e-14 6.68736025e-32 4.30140883e-02
-3.53950236e+01 8.45252312e-02 8.15750573e-15 4.28555700e-14 1.23678581e-31 4.41243797e-02
-3.53497474e+01 9.13558082e-02 1.01198565e-14 5.00852152e-14 2.28124985e-31 4.52511027e-02
-3.53044711e+01 9.85401615e-02 1.25448336e-14 5.85099578e-14 4.19652487e-31 4.63940608e-02
-3.52591948e+01 1.06076134e-01 1.55392135e-14 6.83231683e-14 7.69919530e-31 4.75530393e-02
-3.52139186e+01 1.13959204e-01 1.92338728e-14 7.97488044e-14 1.40876793e-30 4.87278049e-02
-3.51686423e+01 1.22182341e-01 2.37891009e-14 9.30461347e-14 2.57082291e-30 4.99181056e-02
-3.51233660e+01 1.30735876e-01 2.94010538e-14 1.08515172e-13 4.67889665e-30 5.11236709e-02
-3.50780898e+01 1.39607398e-01 3.63095900e-14 1.26502923e-13 8.49284754e-30 5.23442108e-02
-3.50328135e+01 1.48781658e-01 4.48077744e-14 1.47410572e-13 1.53745279e-29 5.35794166e-02
-3.49875372e+01 1.58240506e-01 5.52533966e-14 1.71701731e-13 2.77580424e-29 5.48289602e-02
-3.49422609e+01 1.67962852e-01 6.80829191e-14 1.99911919e-13 4.99820961e-29 5.60924942e-02
-3.48969847e+01 1.77924653e-01 8.38283535e-14 2.32659437e-13 8.97591394e-29 5.73696517e-02
-3.48517084e+01 1.88098929e-01 1.03137662e-13 2.70657851e-13 1.60761289e-28 5.86600468e-02
-3.48064321e+01 1.98455814e-01 1.26799404e-13 3.14730301e-13 2.87159286e-28 5.99632737e-02
-3.47611559e+01 2.08962637e-01 1.55772474e-13 3.65825906e-13 5.11567370e-28 6.12789077e-02
-3.47158796e+01 2.19584036e-01 1.91221978e-13 4.25038557e-13 9.08911063e-28 6.26065044e-02
-3.46706033e+01 2.30282108e-01 2.34562441e-13 4.93628438e-13 1.61056601e-27 6.39456004e-02
-3.46253271e+01 2.41016589e-01 2.87509845e-13 5.73046661e-13 2.84625793e-27 6.52957132e-02
-3.45800508e+01 2.51745077e-01 3.52144206e-13 6.64963446e-13 5.01658947e-27 6.66563411e-02
-3.45347745e+01 2.62423271e-01 4.30984801e-13 7.71300353e-13 8.81823070e-27 6.80269640e-02
-3.44894982e+01 2.73005259e-01 5.27080491e-13 8.94267113e-13 1.54594107e-26 6.94070428e-02
-3.44442220e+01 2.83443818e-01 6.44118108e-13 1.03640371e-12 2.70298103e-26 7.07960204e-02
-3.43989457e+01 2.93690755e-01 7.86552391e-13 1.20062846e-12 4.71337123e-26 7.21933214e-02
-3.43536694e+01 3.03697258e-01 9.59761628e-13 1.39029281e-12 8.19707446e-26 7.35983528e-02
-3.43083932e+01 3.13414276e-01 1.17023394e-12 1.60924398e-12 1.42175478e-25 7.50105041e-02
-3.42631169e+01 3.22792911e-01 1.42579004e-12 1.86189627e-12 2.45939961e-25 7.64291478e-02
-3.42178406e+01 3.31784818e-01 1.73584939e-12 2.15331239e-12 4.24299078e-25 7.78536398e-02
-3.41725644e+01 3.40342622e-01 2.11174799e-12 2.48929617e-12 7.30051774e-25 7.92833199e-02
-3.41272881e+01 3.48420324e-01 2.56711731e-12 2.87649798e-12 1.25277713e-24 8.07175119e-02
-3.40820118e+01 3.55973714e-01 3.11833609e-12 3.32253487e-12 2.14403840e-24 8.21555248e-02
-3.40367355e+01 3.62960770e-01 3.78506819e-12 3.83612714e-12 3.65956855e-24 8.35966528e-02
-3.39914593e+01 3.69342049e-01 4.59090255e-12 4.42725370e-12 6.22968084e-24 8.50401760e-02
-3.39461830e+01 3.75081057e-01 5.56411401e-12 5.10732857e-12 1.05764591e-23 8.64853612e-02
-3.39009067e+01 3.80144591e-01 6.73856693e-12 5.88940144e-12 1.79082593e-23 8.79314624e-02
-3.38556305e+01 3.84503068e-01 8.15478757e-12 6.78838540e-12 3.02416192e-23 8.93777215e-02
-3.38103542e+01 3.88130805e-01 9.86123568e-12 7.82131530e-12 5.09325349e-23 9.08233691e-02
-3.37650779e+01 3.91006273e-01 1.19158109e-11 9.00764100e-12 8.55508103e-23 9.22676253e-02
-3.37198016e+01 3.93112312e-01 1.43876363e-11 1.03695597e-11 1.43314967e-22 9.37097004e-02
-3.36745254e+01 3.94436300e-01 1.73591668e-11 1.19323926e-11 2.39440468e-22 9.51487956e-02
-3.36292491e+01 3.94970278e-01 2.09286821e-11 1.37250117e-11 3.98971748e-22 9.65841043e-02
-3.35839728e+01 3.94711031e-01 2.52132289e-11 1.57803229e-11 6.63017998e-22 9.80148127e-02
-3.35386966e+01 3.93660120e-01 3.03520922e-11 1.81358126e-11 1.09887192e-21 9.94401005e-02
-3.34934203e+01 3.91823867e-01 3.65108865e-11 2.08341662e-11 1.81638297e-21 1.00859142e-01
-3.34481440e+01 3.89213290e-01 4.38863743e-11 2.39239673e-11 2.99437612e-21 1.02271109e-01
-3.34028678e+01 3.85843995e-01 5.27121352e-11 2.74604878e-11 4.92315903e-21 1.03675167e-01
-3.33575915e+01 3.81736018e-01 6.32652303e-11 3.15065803e-11 8.07272138e-21 1.05070482e-01
-3.33123152e+01 3.76913629e-01 7.58740311e-11 3.61336853e-11 1.32018455e-20 1.06456218e-01
-3.32670389e+01 3.71405091e-01 9.09274064e-11 4.14229687e-11 2.15321757e-20 1.07831538e-01
-3.32217627e+01 3.65242387e-01 1.08885495e-10 4.74666034e-11 3.50251311e-20 1.09195609e-01
-3.31764864e+01 3.58460909e-01 1.30292325e-10 5.43692149e-11 5.68211746e-20 1.10547597e-01
-3.31312101e+01 3.51099119e-01 1.55790589e-10 6.22495103e-11 9.19346506e-20 1.11886675e-01
-3.30859339e+01 3.43198189e-01 1.86138917e-10 7.12421124e-11 1.48349756e-19 1.13212018e-01
-3.30406576e+01 3.34801614e-01 2.22232068e-10 8.14996247e-11 2.38744310e-19 1.14522808e-01
-3.29953813e+01 3.25954821e-01 2.65124494e-10 9.31949546e-11 3.83193212e-19 1.15818236e-01
-3.29501051e+01 3.16704754e-01 3.16057832e-10 1.06523926e-10 6.13396325e-19 1.17097500e-01
-3.29048288e+01 3.07099470e-01 3.76492944e-10 1.21708217e-10 9.79271502e-19 1.18359808e-01
-3.28595525e+01 2.97187719e-01 4.48147219e-10 1.38998658e-10 1.55920654e-18 1.19604381e-01
-3.28142762e+01 2.87018546e-01 5.33037974e-10 1.58678939e-10 2.47595510e-18 1.20830450e-01
-3.27690000e+01 2.76640888e-01 6.33532902e-10 1.81069765e-10 3.92121329e-18 1.22037264e-01
-3.27237237e+01 2.66103196e-01 7.52408648e-10 2.06533526e-10 6.19350870e-18 1.23224084e-01
-3.26784474e+01 2.55453065e-01 8.92918791e-10 2.35479526e-10 9.75644549e-18 1.24390191e-01
-3.26331712e+01 2.44736901e-01 1.05887264e-09 2.68369847e-10 1.53279854e-17 1.25534881e-01
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8.43240597e+00 1.03672047e-01 9.68837115e-04 2.96852733e-10 1.17938167e-01 1.64058912e-01
8.47768224e+00 9.76348983e-02 8.54150579e-04 2.29123832e-10 1.17518390e-01 1.62354872e-01
8.52295851e+00 9.18330744e-02 7.54290082e-04 1.78908474e-10 1.17077868e-01 1.60598022e-01
8.56823478e+00 8.62653339e-02 6.67271798e-04 1.41172195e-10 1.16616813e-01 1.58790463e-01
8.61351105e+00 8.09300690e-02 5.91368646e-04 1.12427276e-10 1.16135461e-01 1.56934342e-01
8.65878732e+00 7.58252648e-02 5.25080407e-04 9.02430141e-11 1.15634061e-01 1.55031841e-01
8.70406359e+00 7.09484711e-02 4.67106643e-04 7.29119294e-11 1.15112880e-01 1.53085180e-01
8.74933986e+00 6.62967871e-02 4.16322259e-04 5.92226847e-11 1.14572200e-01 1.51096608e-01
8.79461614e+00 6.18668569e-02 3.71755564e-04 4.83057716e-11 1.14012313e-01 1.49068402e-01
8.83989241e+00 5.76548748e-02 3.32568665e-04 3.95286543e-11 1.13433521e-01 1.47002861e-01
8.88516868e+00 5.36565993e-02 2.98040021e-04 3.24244384e-11 1.12836140e-01 1.44902299e-01
8.93044495e+00 4.98673737e-02 2.67548978e-04 2.66432186e-11 1.12220494e-01 1.42769048e-01
8.97572122e+00 4.62821531e-02 2.40562129e-04 2.19187482e-11 1.11586914e-01 1.40605444e-01
9.02099749e+00 4.28955361e-02 2.16621329e-04 1.80454582e-11 1.10935744e-01 1.38413832e-01
9.06627376e+00 3.97017994e-02 1.95333196e-04 1.48624762e-11 1.10267332e-01 1.36196556e-01
9.11155003e+00 3.66949364e-02 1.76359958e-04 1.22423889e-11 1.09582038e-01 1.33955957e-01
9.15682630e+00 3.38686962e-02 1.59411502e-04 1.00832377e-11 1.08880225e-01 1.31694369e-01
9.20210257e+00 3.12166245e-02 1.44238483e-04 8.30272951e-12 1.08162268e-01 1.29414114e-01
9.24737884e+00 2.87321043e-02 1.30626379e-04 6.83398006e-12 1.07428545e-01 1.27117500e-01
9.29265511e+00 2.64083961e-02 1.18390379e-04 5.62233078e-12 1.06679443e-01 1.24806813e-01
9.33793138e+00 2.42386772e-02 1.07370992e-04 4.62292674e-12 1.05915353e-01 1.22484321e-01
9.38320765e+00 2.22160802e-02 9.74302997e-05 3.79884378e-12 1.05136673e-01 1.20152261e-01
9.42848392e+00 2.03337285e-02 8.84487496e-05 3.11961875e-12 1.04343807e-01 1.17812846e-01
9.47376019e+00 1.85847709e-02 8.03224348e-05 2.56008093e-12 1.03537162e-01 1.15468250e-01
9.51903646e+00 1.69624131e-02 7.29607791e-05 2.09941273e-12 1.02717153e-01 1.13120616e-01
9.56431273e+00 1.54599469e-02 6.62845772e-05 1.72038798e-12 1.01884196e-01 1.10772045e-01
9.60958900e+00 1.40707770e-02 6.02243351e-05 1.40874978e-12 1.01038713e-01 1.08424598e-01 
reset
set termoption font "Times"
set termoption fontscale 0.6
set key top left
unset grid
set multiplot

set origin 0,0
set size 1,1
set yrange [0:]
set xrange [-35:]
set ylabel "Frequency"
set xlabel "Error in atomization energy (kcal/mol)"
set style fill transparent solid 0.25 # partial transparency
plot data u 1:(0.):2 w filledcurves notitle ls 1, \
 data u 1:(0.):6 w filledcurves notitle ls 2,\
 data u 1:(0.):4 w filledcurves notitle ls 3, \
 data u 1:2 w l title "DFT" ls 1, \
 data u 1:6 w l title "FCI" ls 2 ,\
 data u 1:4 w l title "{/Symbol m}=0.50"  ls 3

set origin 0.15,0.25
unset key
set size 0.5,0.5
set xrange [-1:1]
set ylabel ""
set xlabel ""
set style fill transparent solid 0.25 # partial transparency
plot data u 1:(0.):2 w filledcurves notitle ls 1, \
 data u 1:(0.):6 w filledcurves notitle ls 2,\
 data u 1:(0.):4 w filledcurves notitle ls 3, \
 data u 1:2 w l title "DFT" ls 1, \
 data u 1:6 w l title "FCI" ls 2 ,\
 data u 1:4 w l title "{/Symbol m}=0.50"  ls 3

unset multiplot

/scemama/RSDFT-CIPSI-QMC/src/commit/6f080ee388bcc86f7a79b71603e1cf103cabde3a/Manuscript/g2-dmc_dz.pdf

Figure MAD TZ 

tables =  [ tz_dmc_000 , tz_dmc_025, tz_dmc_050, tz_dmc_100 ]
import numpy as np

n=1000

# Find xmin, xmax
xmin = 0.
xmax = 0.
for tmp in tables:
data = [ x[6]  for x in tmp if x[7] ]
data = np.array(data)
xmin = min(xmin, np.min(data)-2.0)
xmax = max(xmax, np.max(data)+2.0)

x = np.linspace(xmin, xmax, n)

# Compute curves
def f(x0,sigma):
return 1./(sigma * np.sqrt(2.*np.pi)) * np.exp( -(x - x0)**2/(2.*sigma*sigma))

outputs = [x]
for tmp in tables:
data = [ [ x[6], 2.*x[7] ]  for x in tmp if x[7] ]
data = np.array(data)

y = f(1., 1.) - f(1.,1.)
for a,b in data:
    y += f(a,b)
outputs.append(y)

print("#+NAME: dmc-tz-curves")
for line in np.transpose(np.array(outputs)):
to_print = [ "%15.8e"%(X) for X in list(line) ]
print("| %s |"%("|".join(to_print)))
-3.08061680e+01 3.80551867e-49 9.94413269e-04 1.01462342e-140 1.20577406e-01
-3.07633054e+01 5.88621369e-49 1.01120151e-03 2.97905167e-140 1.23477112e-01
-3.07204428e+01 9.09667276e-49 1.02824518e-03 8.73104273e-140 1.26381475e-01
-3.06775802e+01 1.40460270e-48 1.04554776e-03 2.55428360e-139 1.29287577e-01
-3.06347176e+01 2.16694960e-48 1.06311281e-03 7.45911051e-139 1.32192434e-01
-3.05918551e+01 3.34016945e-48 1.08094391e-03 2.17430213e-138 1.35092994e-01
-3.05489925e+01 5.14413752e-48 1.09904469e-03 6.32656053e-138 1.37986144e-01
-3.05061299e+01 7.91554864e-48 1.11741884e-03 1.83751277e-137 1.40868716e-01
-3.04632673e+01 1.21695314e-47 1.13607008e-03 5.32731026e-137 1.43737491e-01
-3.04204047e+01 1.86935192e-47 1.15500221e-03 1.54170237e-136 1.46589204e-01
-3.03775421e+01 2.86901396e-47 1.17421904e-03 4.45356722e-136 1.49420554e-01
-3.03346795e+01 4.39945253e-47 1.19372446e-03 1.28419333e-135 1.52228203e-01
-3.02918169e+01 6.74045155e-47 1.21352241e-03 3.69630441e-135 1.55008789e-01
-3.02489543e+01 1.03181949e-46 1.23361686e-03 1.06198890e-134 1.57758931e-01
-3.02060918e+01 1.57813025e-46 1.25401186e-03 3.04570016e-134 1.60475231e-01
-3.01632292e+01 2.41160592e-46 1.27471150e-03 8.71905146e-134 1.63154288e-01
-3.01203666e+01 3.68208848e-46 1.29571993e-03 2.49153080e-133 1.65792698e-01
-3.00775040e+01 5.61702659e-46 1.31704134e-03 7.10686726e-133 1.68387068e-01
-3.00346414e+01 8.56136711e-46 1.33868001e-03 2.02350868e-132 1.70934016e-01
-2.99917788e+01 1.30377948e-45 1.36064024e-03 5.75104630e-132 1.73430183e-01
-2.99489162e+01 1.98376189e-45 1.38292642e-03 1.63156200e-131 1.75872241e-01
-2.99060536e+01 3.01577769e-45 1.40554297e-03 4.62035369e-131 1.78256896e-01
-2.98631911e+01 4.58071728e-45 1.42849440e-03 1.30605597e-130 1.80580898e-01
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-2.96060155e+01 5.52395921e-44 1.57349502e-03 6.41496948e-128 1.93076588e-01
-2.95631529e+01 8.33979339e-44 1.59892175e-03 1.79054661e-127 1.94890237e-01
-2.95202903e+01 1.25801118e-43 1.62472164e-03 4.98874829e-127 1.96619679e-01
-2.94774278e+01 1.89599894e-43 1.65089975e-03 1.38743446e-126 1.98262378e-01
-2.94345652e+01 2.85506540e-43 1.67746125e-03 3.85166305e-126 1.99815913e-01
-2.93917026e+01 4.29554639e-43 1.70441136e-03 1.06733075e-125 2.01277979e-01
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-2.92202522e+01 2.18208482e-42 1.81620521e-03 6.18089267e-124 2.06169942e-01
-2.91773896e+01 3.26885671e-42 1.84517949e-03 1.69737014e-123 2.07144642e-01
-2.91345270e+01 4.89265417e-42 1.87457535e-03 4.65282629e-123 2.08016839e-01
-2.90916645e+01 7.31673855e-42 1.90439857e-03 1.27312792e-122 2.08785203e-01
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-2.89202141e+01 3.62788417e-41 2.02808338e-03 7.00877484e-121 2.10799212e-01
-2.88773515e+01 5.40192230e-41 2.06013289e-03 1.90051777e-120 2.11033983e-01
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-2.86630386e+01 3.90291102e-40 2.22746592e-03 2.71172058e-118 2.10579500e-01
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-2.85344508e+01 1.26527640e-39 2.33377223e-03 5.20532478e-117 2.09012211e-01
-2.84915882e+01 1.86938932e-39 2.37023323e-03 1.38871133e-116 2.08277849e-01
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-2.83630005e+01 5.99776002e-39 2.48279320e-03 2.60851877e-115 2.05454702e-01
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-2.81915501e+01 2.80403128e-38 2.64056454e-03 1.26992739e-113 2.00301348e-01
-2.81486875e+01 4.11426487e-38 2.68143222e-03 3.33935379e-113 1.98777393e-01
-2.81058249e+01 6.03150959e-38 2.72288577e-03 8.76518122e-113 1.97163528e-01
-2.80629623e+01 8.83454481e-38 2.76493336e-03 2.29654146e-112 1.95462140e-01
-2.80200997e+01 1.29290530e-37 2.80758330e-03 6.00623895e-112 1.93675729e-01
-2.79772372e+01 1.89048672e-37 2.85084399e-03 1.56799923e-111 1.91806904e-01
-2.79343746e+01 2.76188079e-37 2.89472399e-03 4.08605314e-111 1.89858375e-01
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-2.78057868e+01 8.56732236e-37 3.03016715e-03 7.15266771e-110 1.83563074e-01
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-2.76771990e+01 2.63696711e-36 3.17150403e-03 1.23187434e-108 1.76656442e-01
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5.45558195e+00 2.39555601e-01 1.13403471e+00 4.59907219e-02 2.71346440e-01
5.49844453e+00 2.52942542e-01 1.12281418e+00 2.39923128e-02 2.66930106e-01
5.54130712e+00 2.66561819e-01 1.11267013e+00 1.18926087e-02 2.62491346e-01
5.58416971e+00 2.80329794e-01 1.10352136e+00 5.60125401e-03 2.58033010e-01
5.62703230e+00 2.94162915e-01 1.09529993e+00 2.50666640e-03 2.53557996e-01
5.66989489e+00 3.07977451e-01 1.08794657e+00 1.06588648e-03 2.49069237e-01
5.71275748e+00 3.21689413e-01 1.08140718e+00 4.30654043e-04 2.44569696e-01
5.75562007e+00 3.35214641e-01 1.07563041e+00 1.65329101e-04 2.40062357e-01
5.79848265e+00 3.48469034e-01 1.07056594e+00 6.03077837e-05 2.35550216e-01
5.84134524e+00 3.61368913e-01 1.06616325e+00 2.09026289e-05 2.31036279e-01
5.88420783e+00 3.73831507e-01 1.06237080e+00 6.88386546e-06 2.26523547e-01
5.92707042e+00 3.85775565e-01 1.05913558e+00 2.15411469e-06 2.22015016e-01
5.96993301e+00 3.97122145e-01 1.05640276e+00 6.40490829e-07 2.17513664e-01
6.01279560e+00 4.07795734e-01 1.05411553e+00 1.80955419e-07 2.13022450e-01
6.05565819e+00 4.17726081e-01 1.05221516e+00 4.85806916e-08 2.08544301e-01
6.09852077e+00 4.26851609e-01 1.05064099e+00 1.23948858e-08 2.04082112e-01
6.14138336e+00 4.35126165e-01 1.04933069e+00 3.00652916e-09 1.99638735e-01
6.18424595e+00 4.42532493e-01 1.04822040e+00 6.94090035e-10 1.95216977e-01
6.22710854e+00 4.49108244e-01 1.04724512e+00 1.53050843e-10 1.90819589e-01
6.26997113e+00 4.54993651e-01 1.04633902e+00 3.26112901e-11 1.86449268e-01
6.31283372e+00 4.60513336e-01 1.04543583e+00 6.97020408e-12 1.82108645e-01
6.35569631e+00 4.66306254e-01 1.04446932e+00 1.65884104e-12 1.77800284e-01
6.39855889e+00 4.73513983e-01 1.04337376e+00 5.27449743e-13 1.73526677e-01
6.44142148e+00 4.84023844e-01 1.04208438e+00 2.41706107e-13 1.69290239e-01
6.48428407e+00 5.00735527e-01 1.04053798e+00 1.38657343e-13 1.65093306e-01
6.52714666e+00 5.27777777e-01 1.03867337e+00 8.62355112e-14 1.60938128e-01
6.57000925e+00 5.70553409e-01 1.03643193e+00 5.47435604e-14 1.56826868e-01
6.61287184e+00 6.35456068e-01 1.03375819e+00 3.48440565e-14 1.52761599e-01
6.65573443e+00 7.29109945e-01 1.03060024e+00 2.21349526e-14 1.48744303e-01
6.69859702e+00 8.57063196e-01 1.02691033e+00 1.40186574e-14 1.44776863e-01
6.74145960e+00 1.02202817e+00 1.02264527e+00 8.84921330e-15 1.40861069e-01
6.78432219e+00 1.22198119e+00 1.01776688e+00 5.56737223e-15 1.36998608e-01
6.82718478e+00 1.44864101e+00 1.01224238e+00 3.49090883e-15 1.33191071e-01
6.87004737e+00 1.68693732e+00 1.00604473e+00 2.18156669e-15 1.29439943e-01
6.91290996e+00 1.91596903e+00 9.99152960e-01 1.35875155e-15 1.25746611e-01
6.95577255e+00 2.11160832e+00 9.91552338e-01 8.43437984e-16 1.22112357e-01
6.99863514e+00 2.25040589e+00 9.83234606e-01 5.21804469e-16 1.18538362e-01
7.04149772e+00 2.31396171e+00 9.74198067e-01 3.21739194e-16 1.15025701e-01
7.08436031e+00 2.29264766e+00 9.64447645e-01 1.97715939e-16 1.11575351e-01
7.12722290e+00 2.18764707e+00 9.53994868e-01 1.21093527e-16 1.08188184e-01
7.17008549e+00 2.01071911e+00 9.42857792e-01 7.39165543e-17 1.04864971e-01
7.21294808e+00 1.78175693e+00 9.31060854e-01 4.49680478e-17 1.01606387e-01
7.25581067e+00 1.52484385e+00 9.18634673e-01 2.72651500e-17 9.84130037e-02
7.29867326e+00 1.26388932e+00 9.05615778e-01 1.64760569e-17 9.52852988e-02
7.34153584e+00 1.01892840e+00 8.92046294e-01 9.92293653e-18 9.22236539e-02
7.38439843e+00 8.03833547e-01 8.77973564e-01 5.95619187e-18 8.92283575e-02
7.42726102e+00 6.25678034e-01 8.63449728e-01 3.56318754e-18 8.62996069e-02
7.47012361e+00 4.85510212e-01 8.48531261e-01 2.12446813e-18 8.34375105e-02
7.51298620e+00 3.79997785e-01 8.33278472e-01 1.26241834e-18 8.06420905e-02
7.55584879e+00 3.03335106e-01 8.17754968e-01 7.47649256e-19 7.79132852e-02
7.59871138e+00 2.48929802e-01 8.02027102e-01 4.41300127e-19 7.52509515e-02
7.64157396e+00 2.10601481e-01 7.86163392e-01 2.59604213e-19 7.26548683e-02
7.68443655e+00 1.83237816e-01 7.70233933e-01 1.52205714e-19 7.01247391e-02
7.72729914e+00 1.62999801e-01 7.54309802e-01 8.89388915e-20 6.76601950e-02
7.77016173e+00 1.47231511e-01 7.38462457e-01 5.17957355e-20 6.52607976e-02
7.81302432e+00 1.34226498e-01 7.22763148e-01 3.00633819e-20 6.29260428e-02
7.85588691e+00 1.22963342e-01 7.07282333e-01 1.73909457e-20 6.06553632e-02
7.89874950e+00 1.12874675e-01 6.92089109e-01 1.00265171e-20 5.84481320e-02
7.94161208e+00 1.03674428e-01 6.77250667e-01 5.76127409e-21 5.63036657e-02
7.98447467e+00 9.52432819e-02 6.62831766e-01 3.29935093e-21 5.42212281e-02
8.02733726e+00 8.75609151e-02 6.48894232e-01 1.88312878e-21 5.22000327e-02
8.07019985e+00 8.06712545e-02 6.35496499e-01 1.07120618e-21 5.02392470e-02
8.11306244e+00 7.46689595e-02 6.22693168e-01 6.07306110e-22 4.83379947e-02
8.15592503e+00 6.96987135e-02 6.10534613e-01 3.43149815e-22 4.64953600e-02
8.19878762e+00 6.59619017e-02 5.99066618e-01 1.93241956e-22 4.47103900e-02
8.24165020e+00 6.37274462e-02 5.88330052e-01 1.08457757e-22 4.29820985e-02
8.28451279e+00 6.33451191e-02 5.78360590e-01 6.06682328e-23 4.13094685e-02
8.32737538e+00 6.52611119e-02 5.69188468e-01 3.38223367e-23 3.96914558e-02
8.37023797e+00 7.00377283e-02 5.60838278e-01 1.87926233e-23 3.81269920e-02
8.41310056e+00 7.83825587e-02 5.53328811e-01 1.04066931e-23 3.66149870e-02
8.45596315e+00 9.11978325e-02 5.46672932e-01 5.74353960e-24 3.51543323e-02
8.49882574e+00 1.09667217e-01 5.40877505e-01 3.15927935e-24 3.37439036e-02
8.54168832e+00 1.35402255e-01 5.35943349e-01 1.73196047e-24 3.23825634e-02
8.58455091e+00 1.70667663e-01 5.31865242e-01 9.46301344e-25 3.10691641e-02
8.62741350e+00 2.18684405e-01 5.28631964e-01 5.15302768e-25 2.98025499e-02
8.67027609e+00 2.83962218e-01 5.26226370e-01 2.79664299e-25 2.85815596e-02
8.71313868e+00 3.72537495e-01 5.24625516e-01 1.51270109e-25 2.74050286e-02
8.75600127e+00 4.91904413e-01 5.23800813e-01 8.15475181e-26 2.62717917e-02
8.79886386e+00 6.50369849e-01 5.23718222e-01 4.38136981e-26 2.51806847e-02
8.84172644e+00 8.55599280e-01 5.24338488e-01 2.34612210e-26 2.41305465e-02
8.88458903e+00 1.11230936e+00 5.25617402e-01 1.25208222e-26 2.31202212e-02
8.92745162e+00 1.41940973e+00 5.27506110e-01 6.65972996e-27 2.21485599e-02
8.97031421e+00 1.76731530e+00 5.29951445e-01 3.53038386e-27 2.12144220e-02
9.01317680e+00 2.13645695e+00 5.32896295e-01 1.86521446e-27 2.03166773e-02
9.05603939e+00 2.49799597e+00 5.36280008e-01 9.82148493e-28 1.94542074e-02
9.09890198e+00 2.81726268e+00 5.40038812e-01 5.15426890e-28 1.86259068e-02
9.14176456e+00 3.05956416e+00 5.44106277e-01 2.69586739e-28 1.78306844e-02
9.18462715e+00 3.19704499e+00 5.48413789e-01 1.40530799e-28 1.70674646e-02
9.22748974e+00 3.21466984e+00 5.52891051e-01 7.30106211e-29 1.63351885e-02
9.27035233e+00 3.11347186e+00 5.57466603e-01 3.78043788e-29 1.56328148e-02
9.31321492e+00 2.91002461e+00 5.62068353e-01 1.95092109e-29 1.49593208e-02
9.35607751e+00 2.63234313e+00 5.66624118e-01 1.00341096e-29 1.43137030e-02
9.39894010e+00 2.31357602e+00 5.71062175e-01 5.14350909e-30 1.36949779e-02
9.44180268e+00 1.98543880e+00 5.75311809e-01 2.62773593e-30 1.31021827e-02
9.48466527e+00 1.67316610e+00 5.79303861e-01 1.33796719e-30 1.25343760e-02
9.52752786e+00 1.39298987e+00 5.82971266e-01 6.78970248e-31 1.19906377e-02
9.57039045e+00 1.15218156e+00 5.86249578e-01 3.43397842e-31 1.14700701e-02
9.61325304e+00 9.50935948e-01 5.89077477e-01 1.73095555e-31 1.09717977e-02
9.65611563e+00 7.85053737e-01 5.91397246e-01 8.69592537e-32 1.04949676e-02
9.69897822e+00 6.48492237e-01 5.93155229e-01 4.35398802e-32 1.00387497e-02
9.74184080e+00 5.35221566e-01 5.94302248e-01 2.17270214e-32 9.60233691e-03
9.78470339e+00 4.40231604e-01 5.94793979e-01 1.08057444e-32 9.18494503e-03
9.82756598e+00 3.59828204e-01 5.94591290e-01 5.35612526e-33 8.78581282e-03
9.87042857e+00 2.91484821e-01 5.93660530e-01 2.64599059e-33 8.40420196e-03
9.91329116e+00 2.33507949e-01 5.91973766e-01 1.30276896e-33 8.03939692e-03
9.95615375e+00 1.84696178e-01 5.89508965e-01 6.39275479e-34 7.69070483e-03
9.99901634e+00 1.44082208e-01 5.86250122e-01 3.12644092e-34 7.35745530e-03
1.00418789e+01 1.10778458e-01 5.82187331e-01 1.52389113e-34 7.03900014e-03
1.00847415e+01 8.39091168e-02 5.77316796e-01 7.40285418e-35 6.73471313e-03
1.01276041e+01 6.25988919e-02 5.71640784e-01 3.58414840e-35 6.44398971e-03
1.01704667e+01 4.59907769e-02 5.65167517e-01 1.72947508e-35 6.16624664e-03
1.02133293e+01 3.32730407e-02 5.57911017e-01 8.31733453e-36 5.90092165e-03
1.02561919e+01 2.37038382e-02 5.49890883e-01 3.98653487e-36 5.64747305e-03
1.02990545e+01 1.66281818e-02 5.41132029e-01 1.90435759e-36 5.40537933e-03
1.03419170e+01 1.14860627e-02 5.31664368e-01 9.06656900e-37 5.17413871e-03
1.03847796e+01 7.81270736e-03 5.21522452e-01 4.30208491e-37 4.95326874e-03
1.04276422e+01 5.23289718e-03 5.10745079e-01 2.03449450e-37 4.74230580e-03
1.04705048e+01 3.45145583e-03 4.99374858e-01 9.58905036e-38 4.54080468e-03
1.05133674e+01 2.24178933e-03 4.87457755e-01 4.50439238e-38 4.34833805e-03
1.05562300e+01 1.43396172e-03 4.75042611e-01 2.10881444e-38 4.16449600e-03
1.05990926e+01 9.03349121e-04 4.62180646e-01 9.83970446e-39 3.98888556e-03
1.06419552e+01 5.60511085e-04 4.48924955e-01 4.57580258e-39 3.82113019e-03
1.06848178e+01 3.42588826e-04 4.35329999e-01 2.12077229e-39 3.66086926e-03
1.07276803e+01 2.06297466e-04 4.21451097e-01 9.79630586e-40 3.50775759e-03
1.07705429e+01 1.22419045e-04 4.07343930e-01 4.50995459e-40 3.36146493e-03
1.08134055e+01 7.16122639e-05 3.93064060e-01 2.06930039e-40 3.22167546e-03
1.08562681e+01 4.13167818e-05 3.78666463e-01 9.46272991e-41 3.08808732e-03
1.08991307e+01 2.35279961e-05 3.64205090e-01 4.31271626e-41 2.96041208e-03
1.09419933e+01 1.32382709e-05 3.49732460e-01 1.95896585e-41 2.83837430e-03
1.09848559e+01 7.37146075e-06 3.35299274e-01 8.86838175e-42 2.72171103e-03
1.10277185e+01 4.07151881e-06 3.20954079e-01 4.00132134e-42 2.61017133e-03
1.10705811e+01 2.23813791e-06 3.06742959e-01 1.79930181e-42 2.50351584e-03
1.11134436e+01 1.23020444e-06 2.92709271e-01 8.06391871e-43 2.40151631e-03
1.11563062e+01 6.80403060e-07 2.78893418e-01 3.60188465e-43 2.30395513e-03
1.11991688e+01 3.81686364e-07 2.65332669e-01 1.60344843e-43 2.21062497e-03
1.12420314e+01 2.19142973e-07 2.52061016e-01 7.11412889e-44 2.12132825e-03
1.12848940e+01 1.29909060e-07 2.39109074e-01 3.14579196e-44 2.03587685e-03
1.13277566e+01 8.00303279e-08 2.26504021e-01 1.38637208e-44 1.95409160e-03
1.13706192e+01 5.13554409e-08 2.14269578e-01 6.08935291e-45 1.87580195e-03
1.14134818e+01 3.42453725e-08 2.02426019e-01 2.66565550e-45 1.80084558e-03
1.14563443e+01 2.35879279e-08 1.90990222e-01 1.16299657e-45 1.72906804e-03
1.14992069e+01 1.66544748e-08 1.79975750e-01 5.05701668e-46 1.66032238e-03
1.15420695e+01 1.19644222e-08 1.69392954e-01 2.19155247e-46 1.59446880e-03
1.15849321e+01 8.69119889e-09 1.59249108e-01 9.46565987e-47 1.53137435e-03
1.16277947e+01 6.35438134e-09 1.49548565e-01 4.07466073e-47 1.47091259e-03
1.16706573e+01 4.66078120e-09 1.40292924e-01 1.74812929e-47 1.41296327e-03
1.17135199e+01 3.42212341e-09 1.31481221e-01 7.47475876e-48 1.35741206e-03
1.17563825e+01 2.51177785e-09 1.23110126e-01 3.18538807e-48 1.30415027e-03
1.17992451e+01 1.84136367e-09 1.15174149e-01 1.35291046e-48 1.25307452e-03
1.18421076e+01 1.34754012e-09 1.07665852e-01 5.72686959e-49 1.20408657e-03
1.18849702e+01 9.84126165e-10 1.00576064e-01 2.41605641e-49 1.15709296e-03
1.19278328e+01 7.17111073e-10 9.38940922e-02 1.01587058e-49 1.11200486e-03
1.19706954e+01 5.21317390e-10 8.76079335e-02 4.25707433e-50 1.06873781e-03
1.20135580e+01 3.78069554e-10 8.17044786e-02 1.77797487e-50 1.02721148e-03

#+end_example

reset
set termoption font "Times"
set termoption fontscale 0.6
set key top left
unset grid
set multiplot

set origin 0,0
set size 1,1
set yrange [0:]
set xrange [-35:]
set ylabel "Frequency"
set xlabel "Error in atomization energy (kcal/mol)"
set style fill transparent solid 0.25 # partial transparency
plot data u 1:(0.):2 w filledcurves notitle ls 1, \
 data u 1:(0.):4 w filledcurves notitle ls 3, \
 data u 1:(0.):5 w filledcurves notitle ls 2,\
 data u 1:2 w l title "DFT" ls 1, \
 data u 1:4 w l title "{/Symbol m}=0.50" ls 3 ,\
 data u 1:5 w l title "{/Symbol m}=1.00" ls 2

set origin 0.15,0.25
unset key
set size 0.5,0.5
set xrange [-1:1]
set ylabel ""
set xlabel ""
set style fill transparent solid 0.25 # partial transparency
plot data u 1:(0.):2 w filledcurves notitle ls 1, \
 data u 1:(0.):5 w filledcurves notitle ls 2,\
 data u 1:(0.):4 w filledcurves notitle ls 3, \
 data u 1:2 w l title "DFT" ls 1, \
 data u 1:5 w l title "FCI" ls 2 ,\
 data u 1:4 w l title "{/Symbol m}=0.50"  ls 3

unset multiplot

/scemama/RSDFT-CIPSI-QMC/src/commit/6f080ee388bcc86f7a79b71603e1cf103cabde3a/Manuscript/g2-dmc_tz.pdf

Figure MAD QZ 

tables =  [ qz_dmc_000 , qz_dmc_025, qz_dmc_050 ]
import numpy as np

n=1000

# Find xmin, xmax
xmin = 0.
xmax = 0.
for tmp in tables:
data = [ x[6]  for x in tmp if x[7] ]
data = np.array(data)
xmin = min(xmin, np.min(data)-2.0)
xmax = max(xmax, np.max(data)+2.0)

x = np.linspace(xmin, xmax, n)

# Compute curves
def f(x0,sigma):
return 1./(sigma * np.sqrt(2.*np.pi)) * np.exp( -(x - x0)**2/(2.*sigma*sigma))

outputs = [x]
for tmp in tables:
data = [ [ x[6], 2.*x[7] ]  for x in tmp if x[7] ]
data = np.array(data)

y = f(1., 1.) - f(1.,1.)
for a,b in data:
    y += f(a,b)
outputs.append(y)

print("#+NAME: dmc-qz-curves")
for line in np.transpose(np.array(outputs)):
to_print = [ "%15.8e"%(X) for X in list(line) ]
print("| %s |"%("|".join(to_print)))
-1.16671350e+01 1.06218757e-03 1.88438935e-13 1.62303596e-02
-1.16434463e+01 1.23855899e-03 2.76015012e-13 1.70273749e-02
-1.16197576e+01 1.44158680e-03 4.03280300e-13 1.78575739e-02
-1.15960689e+01 1.67484183e-03 5.87751401e-13 1.87219916e-02
-1.15723803e+01 1.94229863e-03 8.54462138e-13 1.96216766e-02
-1.15486916e+01 2.24836982e-03 1.23909495e-12 2.05576898e-02
-1.15250029e+01 2.59794158e-03 1.79237589e-12 2.15311040e-02
-1.15013142e+01 2.99641038e-03 2.58622605e-12 2.25430024e-02
-1.14776255e+01 3.44972045e-03 3.72234727e-12 2.35944776e-02
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9.72374817e+00 1.36799904e+00 8.93688190e-01 8.46214491e-10
9.74743686e+00 1.35486142e+00 9.89773346e-01 7.09544144e-10
9.77112555e+00 1.33956541e+00 1.08729221e+00 5.94770594e-10
9.79481423e+00 1.32220372e+00 1.18421509e+00 4.98430825e-10
9.81850292e+00 1.30287812e+00 1.27834850e+00 4.17600096e-10
9.84219160e+00 1.28169840e+00 1.36740833e+00 3.49810045e-10
9.86588029e+00 1.25878138e+00 1.44910401e+00 2.92978935e-10
9.88956897e+00 1.23424983e+00 1.52122976e+00 2.45352304e-10
9.91325766e+00 1.20823137e+00 1.58175766e+00 2.05452507e-10
9.93694635e+00 1.18085740e+00 1.62892708e+00 1.72035856e-10
9.96063503e+00 1.15226202e+00 1.66132504e+00 1.44056249e-10
9.98432372e+00 1.12258095e+00 1.67795205e+00 1.20634324e-10
1.00080124e+01 1.09195050e+00 1.67826932e+00 1.01031328e-10
1.00317011e+01 1.06050659e+00 1.66222401e+00 8.46269929e-11
1.00553898e+01 1.02838381e+00 1.63025080e+00 7.09008241e-11
1.00790785e+01 9.95714521e-01 1.58324973e+00 5.94162864e-11
1.01027671e+01 9.62628047e-01 1.52254175e+00 4.98074467e-11
1.01264558e+01 9.29249930e-01 1.44980497e+00 4.17677044e-11
1.01501445e+01 8.95701255e-01 1.36699601e+00 3.50402886e-11
1.01738332e+01 8.62098052e-01 1.27626123e+00 2.94102514e-11
1.01975219e+01 8.28550789e-01 1.17984376e+00 2.46977270e-11
1.02212106e+01 7.95163929e-01 1.07999155e+00 2.07522604e-11
1.02448993e+01 7.62035581e-01 9.78871806e-01 1.74480395e-11
1.02685879e+01 7.29257221e-01 8.78496057e-01 1.46798897e-11
1.02922766e+01 6.96913495e-01 7.80659208e-01 1.23599103e-11
1.03159653e+01 6.65082084e-01 6.86894647e-01 1.04146534e-11
1.03396540e+01 6.33833650e-01 5.98446303e-01 8.78275743e-12
1.03633427e+01 6.03231839e-01 5.16257289e-01 7.41296472e-12
1.03870314e+01 5.73333340e-01 4.40973799e-01 6.26246104e-12
1.04107201e+01 5.44188006e-01 3.72962061e-01 5.29548562e-12
1.04344087e+01 5.15839015e-01 3.12335655e-01 4.48216841e-12
1.04580974e+01 4.88323079e-01 2.58990193e-01 3.79755778e-12
1.04817861e+01 4.61670683e-01 2.12642353e-01 3.22080787e-12
1.05054748e+01 4.35906361e-01 1.72870465e-01 2.73449973e-12
1.05291635e+01 4.11048991e-01 1.39154203e-01 2.32407433e-12
1.05528522e+01 3.87112118e-01 1.10911429e-01 1.97735933e-12
1.05765409e+01 3.64104284e-01 8.75307577e-02 1.68417403e-12
1.06002295e+01 3.42029368e-01 6.83989589e-02 1.43599994e-12
1.06239182e+01 3.20886941e-01 5.29227904e-02 1.22570582e-12
1.06476069e+01 3.00672612e-01 4.05452956e-02 1.04731857e-12
1.06712956e+01 2.81378377e-01 3.07569156e-02 8.95831998e-13
1.06949843e+01 2.62992964e-01 2.31020106e-02 7.67047553e-13
1.07186730e+01 2.45502168e-01 1.71815213e-02 6.57441409e-13
1.07423617e+01 2.28889179e-01 1.26525623e-02 5.64053719e-13
1.07660503e+01 2.13134892e-01 9.22572778e-03 4.84396248e-13
1.07897390e+01 1.98218211e-01 6.66083038e-03 4.16375349e-13
1.08134277e+01 1.84116336e-01 4.76170061e-03 3.58227723e-13
1.08371164e+01 1.70805028e-01 3.37056147e-03 3.08466812e-13
1.08608051e+01 1.58258869e-01 2.36237844e-03 2.65838071e-13
1.08844938e+01 1.46451494e-01 1.63947384e-03 2.29281620e-13
1.09081825e+01 1.35355816e-01 1.12659613e-03 1.97901039e-13
1.09318711e+01 1.24944226e-01 7.66552590e-04 1.70937305e-13
1.09555598e+01 1.15188782e-01 5.16448590e-04 1.47746981e-13
1.09792485e+01 1.06061381e-01 3.44528859e-04 1.27783973e-13
1.10029372e+01 9.75339111e-02 2.27583079e-04 1.10584257e-13
1.10266259e+01 8.95783945e-02 1.48858418e-04 9.57530675e-14
1.10503146e+01 8.21671119e-02 9.64117829e-05 8.29541616e-14
1.10740033e+01 7.52727146e-02 6.18323380e-05 7.19008021e-14
1.10976919e+01 6.88683232e-02 3.92678816e-05 6.23481793e-14
1.11213806e+01 6.29276137e-02 2.46947996e-05 5.40870368e-14
1.11450693e+01 5.74248921e-02 1.53791858e-05 4.69383031e-14
1.11687580e+01 5.23351590e-02 9.48505122e-06 4.07485659e-14
1.11924467e+01 4.76341623e-02 5.79362702e-06 3.53862517e-14
1.12161354e+01 4.32984424e-02 3.50511732e-06 3.07383974e-14
1.12398241e+01 3.93053673e-02 2.10062255e-06 2.67079184e-14
1.12635127e+01 3.56331604e-02 1.24727531e-06 2.32112943e-14
1.12872014e+01 3.22609209e-02 7.33931473e-07 2.01766057e-14
1.13108901e+01 2.91686370e-02 4.28144096e-07 1.75418671e-14
1.13345788e+01 2.63371936e-02 2.47746536e-07 1.52536083e-14
1.13582675e+01 2.37483740e-02 1.42321895e-07 1.32656669e-14
1.13819562e+01 2.13848569e-02 8.12700914e-08 1.15381591e-14
1.14056449e+01 1.92302083e-02 4.62182166e-08 1.00366002e-14
1.14293335e+01 1.72688702e-02 2.62520741e-08 8.73115338e-15
1.14530222e+01 1.54861454e-02 1.49562580e-08 7.59598707e-15
1.14767109e+01 1.38681786e-02 8.59869270e-09 6.60872350e-15
1.15003996e+01 1.24019361e-02 5.03021399e-09 5.74996640e-15
1.15240883e+01 1.10751816e-02 3.02531593e-09 5.00289500e-15
1.15477770e+01 9.87645149e-03 1.89172966e-09 4.35291519e-15
1.15714657e+01 8.79502737e-03 1.24182761e-09 3.78735923e-15
1.15951543e+01 7.82090814e-03 8.60270234e-10 3.29522705e-15
1.16188430e+01 6.94478050e-03 6.28213791e-10 2.86696324e-15
1.16425317e+01 6.15798903e-03 4.80371202e-10 2.49426460e-15
1.16662204e+01 5.45250561e-03 3.80936923e-10 2.16991385e-15
1.16899091e+01 4.82089877e-03 3.10221905e-10 1.88763593e-15
1.17135978e+01 4.25630282e-03 2.57302783e-10 1.64197368e-15
1.17372865e+01 3.75238730e-03 2.16012756e-10 1.42818023e-15
1.17609751e+01 3.30332668e-03 1.82770517e-10 1.24212576e-15
1.17846638e+01 2.90377056e-03 1.55410714e-10 1.08021669e-15
1.18083525e+01 2.54881451e-03 1.32555533e-10 9.39325634e-16
1.18320412e+01 2.23397166e-03 1.13276576e-10 8.16730569e-16
1.18557299e+01 1.95514508e-03 9.69116745e-11 7.10062055e-16
1.18794186e+01 1.70860122e-03 8.29642007e-11 6.17257397e-16
1.19031073e+01 1.49094417e-03 7.10463761e-11 5.36520813e-16
1.19267959e+01 1.29909117e-03 6.08462082e-11 4.66288816e-16
1.19504846e+01 1.13024907e-03 5.21073041e-11 4.05200117e-16
1.19741733e+01 9.81892028e-04 4.46158690e-11 3.52069452e-16
1.19978620e+01 8.51740292e-04 3.81918503e-11 3.05864809e-16

#+end_example

reset
set termoption font "Times"
set termoption fontscale 0.6
set key top left
unset grid
set multiplot

set origin 0,0
set size 1,1
set yrange [0:]
set xrange [-35:]
set ylabel "Frequency"
set xlabel "Error in atomization energy (kcal/mol)"
set style fill transparent solid 0.25 # partial transparency
plot data u 1:(0.):2 w filledcurves notitle ls 1, \
 data u 1:(0.):4 w filledcurves notitle ls 3, \
 data u 1:(0.):5 w filledcurves notitle ls 2,\
 data u 1:2 w l title "DFT" ls 1, \
 data u 1:4 w l title "{/Symbol m}=0.50" ls 3 ,\
 data u 1:5 w l title "{/Symbol m}=1.00" ls 2

set origin 0.15,0.25
unset key
set size 0.5,0.5
set xrange [-1:1]
set ylabel ""
set xlabel ""
set style fill transparent solid 0.25 # partial transparency
plot data u 1:(0.):2 w filledcurves notitle ls 1, \
 data u 1:(0.):4 w filledcurves notitle ls 3, \
 data u 1:2 w l title "DFT" ls 1, \
 data u 1:4 w l title "{/Symbol m}=0.50"  ls 3

unset multiplot

/scemama/RSDFT-CIPSI-QMC/src/commit/6f080ee388bcc86f7a79b71603e1cf103cabde3a/Manuscript/g2-dmc_qz.pdf