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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/529081f9ca41d8aa704ef044676c464978d5d62b/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/529081f9ca41d8aa704ef044676c464978d5d62b/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/529081f9ca41d8aa704ef044676c464978d5d62b/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/529081f9ca41d8aa704ef044676c464978d5d62b/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/529081f9ca41d8aa704ef044676c464978d5d62b/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/529081f9ca41d8aa704ef044676c464978d5d62b/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/529081f9ca41d8aa704ef044676c464978d5d62b/Data/h2o-qz-bfd.png

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/529081f9ca41d8aa704ef044676c464978d5d62b/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/529081f9ca41d8aa704ef044676c464978d5d62b/Data/c2-dz-bfd-qmc.png

Analyzis of coefficients

/scemama/RSDFT-CIPSI-QMC/media/commit/529081f9ca41d8aa704ef044676c464978d5d62b/Data/coefs-c2.png

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/529081f9ca41d8aa704ef044676c464978d5d62b/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

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

DONE 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
CH2_1A1 -6.673470 0.266138 0.288900 -14.283148
CH2_3B1 -6.693049 0.285717 0.304100 -11.535254
CH3 -7.368024 0.461647 0.490800 -18.293738
CH3Cl -22.364720 0.584048 0.631000 -29.462716
CH4 -8.039741 0.634319 0.670300 -22.578590
CH -6.030335 0.122048 0.133900 -7.437258
Cl2 -29.811893 0.063305 0.094000 -19.261488
ClF -39.032802 0.065982 0.100100 -21.409434
ClO -30.768878 0.064755 0.104700 -25.065634
CN -15.416198 0.246642 0.288800 -26.454701
CO -21.619072 0.380002 0.413700 -21.146121
CO2 -37.626356 0.557457 0.621400 -40.124644
CS -15.713978 0.240840 0.274000 -20.808005
F2 -48.218609 0.033557 0.062200 -17.973728
H2CO -22.786343 0.549183 0.596700 -29.817652
H2O -17.163976 0.336057 0.371900 -22.492118
H2O2 -33.026612 0.368864 0.429400 -37.986866
H2S -11.327615 0.265628 0.292000 -16.548623
H3COH -23.990033 0.754781 0.818700 -40.109587
H3CSH -18.166535 0.697217 0.757000 -37.514699
HCl -15.530195 0.156855 0.171000 -8.875933
HCN -16.115311 0.446710 0.496900 -31.494849
HCO -22.141199 0.403084 0.444700 -26.114492
HF -24.793702 0.202131 0.226100 -15.040593
HOCl -31.422422 0.219254 0.264700 -28.517956
Li2 -0.429057 0.037834 0.038900 -0.668695
LiF -24.482639 0.194502 0.222000 -17.255080
LiH -0.779499 0.084842 0.092430 -4.761288
N2 -19.833528 0.312898 0.364600 -32.443585
N2H4 -22.127370 0.610560 0.699600 -55.873786
Na2 -0.381541 0.033088 0.026800 3.945542
NaCl -15.184335 0.135814 0.157400 -13.545436
NH -10.374527 0.115167 0.133500 -11.504213
NH2 -11.016404 0.257998 0.290400 -20.332426
NH3 -11.685797 0.428347 0.475500 -29.589211
NO -25.791744 0.201600 0.244500 -26.919908
O2 -31.814603 0.154945 0.192400 -23.503111
OH -16.480633 0.151759 0.170200 -11.571802
P2 -13.021089 0.137672 0.186000 -30.326571
PH2 -7.657150 0.217351 0.244000 -16.722476
PH3 -8.285253 0.346409 0.389000 -26.726509
S2 -20.254169 0.126376 0.164000 -23.609301
Si2 -7.590140 0.095390 0.121000 -16.070463
Si2H6 -11.269121 0.780099 0.849000 -43.236122
SiH2_1A1 -4.967724 0.222259 0.243000 -13.015374
SiH2_3B1 -4.938176 0.192711 0.210000 -10.849330
SiH3 -5.577455 0.332944 0.363000 -18.860405
SiH4 -6.222332 0.478776 0.515000 -22.730902
SiO -19.836053 0.258849 0.306700 -30.026860
SO2 -42.025286 0.301732 0.414400 -70.700256
SO -26.046383 0.152658 0.200700 -30.147059
MAD 24.100605454545455
MAD = 24.10

DONE 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
CH2_1A1 -6.693746 0.280882 0.288900 -5.031326
CH2_3B1 -6.725160 0.312297 0.304100 5.143465
CH3 -7.403645 0.493315 0.490800 1.578365
CH3Cl -22.481075 0.628633 0.631000 -1.485142
CH4 -8.075706 0.667910 0.670300 -1.499859
CH -6.049219 0.133822 0.133900 -0.049116
Cl2 -29.973609 0.089386 0.094000 -2.895432
ClF -39.225356 0.094442 0.100100 -3.550567
ClO -30.943200 0.104354 0.104700 -0.217225
CN -15.499625 0.296596 0.288800 4.891804
CO -21.720791 0.406126 0.413700 -4.752941
CO2 -37.836708 0.625309 0.621400 2.452746
CS -15.798388 0.269061 0.274000 -3.099051
F2 -48.441579 0.063973 0.062200 1.112590
H2CO -22.906450 0.596851 0.596700 0.094987
H2O -17.246569 0.354901 0.371900 -10.667006
H2O2 -33.201882 0.413480 0.429400 -9.989827
H2S -11.389498 0.283169 0.292000 -5.541528
H3COH -24.113873 0.809342 0.818700 -5.872374
H3CSH -18.268976 0.749784 0.757000 -4.528211
HCl -15.604804 0.165226 0.171000 -3.623105
HCN -16.198534 0.498038 0.496900 0.713833
HCO -22.262019 0.449887 0.444700 3.254932
HF -24.897525 0.211255 0.226100 -9.315258
HOCl -31.590694 0.254381 0.264700 -6.475113
Li2 -0.428519 0.027204 0.038900 -7.339044
LiF -24.593998 0.204537 0.222000 -10.958023
LiH -0.782770 0.084646 0.092430 -4.884499
N2 -19.930500 0.360302 0.364600 -2.697095
N2H4 -22.248305 0.688242 0.699600 -7.127549
Na2 -0.388094 0.029199 0.026800 1.505153
NaCl -15.269819 0.148259 0.157400 -5.735881
NH -10.420288 0.137723 0.133500 2.649862
NH2 -11.071521 0.291489 0.290400 0.683363
NH3 -11.743856 0.466358 0.475500 -5.736732
NO -25.930965 0.249132 0.244500 2.906368
O2 -31.995301 0.201832 0.192400 5.918906
OH -16.559378 0.165177 0.170200 -3.152207
P2 -13.108144 0.181196 0.186000 -3.014399
PH2 -7.701329 0.242923 0.244000 -0.676083
PH3 -8.331783 0.375910 0.389000 -8.214205
S2 -20.389615 0.166824 0.164000 1.771909
Si2 -7.652895 0.123445 0.121000 1.533993
Si2H6 -11.328456 0.814207 0.849000 -21.832665
SiH2_1A1 -4.991833 0.232175 0.243000 -6.792524
SiH2_3B1 -4.967646 0.207988 0.210000 -1.262584
SiH3 -5.606754 0.349629 0.363000 -8.390186
SiH4 -6.248524 0.493933 0.515000 -13.219613
SiO -19.946833 0.285373 0.306700 -13.382961
SO2 -42.278179 0.373314 0.414400 -25.781815
SO -26.202316 0.194186 0.200700 -4.087746
5.02
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
CH2_1A1 -6.680512 0.280018 0.288900 -5.573735
CH2_3B1 -6.700676 0.300181 0.304100 -2.459253
CH3 -7.378027 0.482382 0.490800 -5.282205
CH3Cl -22.418187 0.605849 0.631000 -15.782783
CH4 -8.046184 0.655389 0.670300 -9.356578
CH -6.039336 0.133992 0.133900 0.057494
Cl2 -29.911351 0.077964 0.094000 -10.062795
ClF -39.192330 0.085712 0.100100 -9.028879
ClO -30.902002 0.093652 0.104700 -6.932904
CN -15.461499 0.280795 0.288800 -5.022934
CO -21.691791 0.389940 0.413700 -14.909668
CO2 -37.783235 0.589728 0.621400 -19.874348
CS -15.750022 0.254070 0.274000 -12.506389
F2 -48.439704 0.059855 0.062200 -1.471341
H2CO -22.868751 0.576600 0.596700 -12.612673
H2O -17.230950 0.348993 0.371900 -14.374084
H2O2 -33.174732 0.401119 0.429400 -17.746395
H2S -11.356030 0.279973 0.292000 -7.547210
H3COH -24.068207 0.785756 0.818700 -20.672837
H3CSH -18.202429 0.725877 0.757000 -19.530185
HCl -15.573480 0.161636 0.171000 -5.876015
HCN -16.157678 0.481825 0.496900 -9.459961
HCO -22.227978 0.430977 0.444700 -8.611273
HF -24.892357 0.207283 0.226100 -11.808019
HOCl -31.545554 0.242054 0.264700 -14.210349
Li2 -0.422799 0.030101 0.038900 -5.521584
LiF -24.592187 0.205913 0.222000 -10.094817
LiH -0.785101 0.093602 0.092430 0.735479
N2 -19.893203 0.352186 0.364600 -7.790038
N2H4 -22.195729 0.674112 0.699600 -15.994195
Na2 -0.382275 0.031458 0.026800 2.922856
NaCl -15.239428 0.147326 0.157400 -6.321734
NH -10.404192 0.138533 0.133500 3.158563
NH2 -11.051687 0.290878 0.290400 0.300194
NH3 -11.718246 0.462287 0.475500 -8.291101
NO -25.900491 0.238326 0.244500 -3.874276
O2 -31.970426 0.187114 0.192400 -3.317107
OH -16.550158 0.163352 0.170200 -4.296993
P2 -13.050474 0.179383 0.186000 -4.152363
PH2 -7.672579 0.246733 0.244000 1.715282
PH3 -8.300701 0.379706 0.389000 -5.832266
S2 -20.325400 0.153885 0.164000 -6.346952
Si2 -7.606253 0.115492 0.121000 -3.456402
Si2H6 -11.277898 0.816237 0.849000 -20.558971
SiH2_1A1 -4.974313 0.238632 0.243000 -2.740794
SiH2_3B1 -4.942689 0.207008 0.210000 -1.877254
SiH3 -5.584612 0.353781 0.363000 -5.784830
SiH4 -6.227515 0.501534 0.515000 -8.449969
SiO -19.919708 0.282671 0.306700 -15.078155
SO2 -42.216285 0.347216 0.414400 -42.158747
SO -26.160130 0.182716 0.200700 -11.284931
9.53
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
CH2_1A1 -6.697562 0.277555 0.288900 -7.119041
CH2_3B1 -6.730766 0.310759 0.304100 4.178584
CH3 -7.410762 0.491324 0.490800 0.328793
CH3Cl -22.489249 0.621414 0.631000 -6.015040
CH4 -8.084052 0.665184 0.670300 -3.210638
CH -6.051735 0.131158 0.133900 -1.720354
Cl2 -29.976361 0.079568 0.094000 -9.056149
ClF -39.215130 0.077587 0.100100 -14.126921
ClO -30.930958 0.084582 0.104700 -12.624402
CN -15.481772 0.269918 0.288800 -11.848704
CO -21.707474 0.388349 0.413700 -15.908271
CO2 -37.808272 0.591167 0.621400 -18.971563
CS -15.789677 0.252453 0.274000 -13.521048
F2 -48.413376 0.035084 0.062200 -17.015433
H2CO -22.896206 0.578219 0.596700 -11.597073
H2O -17.243034 0.346193 0.371900 -16.131389
H2O2 -33.181595 0.386774 0.429400 -26.748059
H2S -11.394289 0.279349 0.292000 -7.938658
H3COH -24.112980 0.796131 0.818700 -14.162344
H3CSH -18.277123 0.742176 0.757000 -9.302473
HCl -15.610641 0.162814 0.171000 -5.136966
HCN -16.188403 0.477119 0.496900 -12.412831
HCO -22.247789 0.429232 0.444700 -9.706149
HF -24.893575 0.204998 0.226100 -13.241447
HOCl -31.582495 0.236687 0.264700 -17.578181
Li2 -0.429515 0.027619 0.038900 -7.079069
LiF -24.584862 0.194768 0.222000 -17.088359
LiH -0.783495 0.083116 0.092430 -5.844810
N2 -19.915794 0.334378 0.364600 -18.964545
N2H4 -22.245726 0.666587 0.699600 -20.715792
Na2 -0.388297 0.029211 0.026800 1.512975
NaCl -15.275186 0.147246 0.157400 -6.371465
NH -10.422715 0.132576 0.133500 -0.579621
NH2 -11.073067 0.283498 0.290400 -4.331116
NH3 -11.745934 0.456934 0.475500 -11.650536
NO -25.910568 0.221880 0.244500 -14.194094
O2 -31.969016 0.173056 0.192400 -12.138469
OH -16.557417 0.160007 0.170200 -6.396441
P2 -13.099744 0.164149 0.186000 -13.711721
PH2 -7.705875 0.239216 0.244000 -3.002098
PH3 -8.337411 0.371321 0.389000 -11.093813
S2 -20.385501 0.153343 0.164000 -6.687206
Si2 -7.648771 0.116482 0.121000 -2.835333
Si2H6 -11.344420 0.815547 0.849000 -20.992322
SiH2_1A1 -4.995147 0.230141 0.243000 -8.069434
SiH2_3B1 -4.972367 0.207361 0.210000 -1.655782
SiH3 -5.614139 0.349702 0.363000 -8.344468
SiH4 -6.258532 0.494664 0.515000 -12.760999
SiO -19.928931 0.264807 0.306700 -26.288172
SO2 -42.244171 0.332133 0.414400 -51.623428
SO -26.187489 0.173431 0.200700 -17.111743
11.20
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
CH2_1A1 -6.714134 0.282217 0.288900 -4.193516
CH2_3B1 -6.735275 0.303358 0.304100 -0.465871
CH3 -7.419748 0.487578 0.490800 -2.021549
CH3Cl -22.501275 0.611009 0.631000 -12.544429
CH4 -8.095463 0.663040 0.670300 -4.555422
CH -6.065520 0.133856 0.133900 -0.027889
Cl2 -29.990079 0.073886 0.094000 -12.621473
ClF -39.257406 0.076811 0.100100 -14.613891
ClO -30.960845 0.082540 0.104700 -13.905499
CN -15.494947 0.264379 0.288800 -15.324218
CO -21.734424 0.382804 0.413700 -19.387516
CO2 -37.847080 0.575252 0.621400 -28.958440
CS -15.797931 0.246354 0.274000 -17.348432
F2 -48.486531 0.041533 0.062200 -12.968601
H2CO -22.924738 0.572612 0.596700 -15.115297
H2O -17.269507 0.348793 0.371900 -14.499605
H2O2 -33.231658 0.390736 0.429400 -24.261910
H2S -11.402655 0.281985 0.292000 -6.284520
H3COH -24.142533 0.789903 0.818700 -18.070330
H3CSH -18.285654 0.733067 0.757000 -15.018499
HCl -15.620958 0.162609 0.171000 -5.265529
HCN -16.204026 0.473206 0.496900 -14.868506
HCO -22.274671 0.422798 0.444700 -13.743833
HF -24.929058 0.206307 0.226100 -12.420602
HOCl -31.613929 0.235372 0.264700 -18.403511
Li2 -0.432168 0.031385 0.038900 -4.716027
LiF -24.624234 0.201344 0.222000 -12.962157
LiH -0.794310 0.093666 0.092430 0.775841
N2 -19.935745 0.337433 0.364600 -17.047592
N2H4 -22.269483 0.670161 0.699600 -18.473055
Na2 -0.390663 0.032439 0.026800 3.538531
NaCl -15.286310 0.149102 0.157400 -5.207230
NH -10.435276 0.135868 0.133500 1.485985
NH2 -11.088339 0.288679 0.290400 -1.080166
NH3 -11.762250 0.462337 0.475500 -8.259916
NO -25.941999 0.222635 0.244500 -13.720627
O2 -32.011133 0.170717 0.192400 -13.606397
OH -16.582737 0.162277 0.170200 -4.971952
P2 -13.098680 0.169644 0.186000 -10.263348
PH2 -7.712417 0.247394 0.244000 2.129876
PH3 -8.347350 0.382075 0.389000 -4.345558
S2 -20.387748 0.147418 0.164000 -10.405389
Si2 -7.645154 0.112706 0.121000 -5.204294
Si2H6 -11.364090 0.830127 0.849000 -11.842896
SiH2_1A1 -5.007363 0.240635 0.243000 -1.484352
SiH2_3B1 -4.976415 0.209686 0.210000 -0.196828
SiH3 -5.625722 0.358740 0.363000 -2.673003
SiH4 -6.276243 0.509010 0.515000 -3.759095
SiO -19.957807 0.271375 0.306700 -22.166550
SO2 -42.286626 0.326044 0.414400 -55.444250
SO -26.211855 0.171481 0.200700 -18.335010
11.27
MAD = 11.27

DONE $\mu=0$

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

DONE $\mu=1/4$

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

DONE $\mu=1/2$

CIPSI
Table
e_cal ae_cal ae_nr ae_diff
Hartree Hartree Hartree kcal/mol
Be -0.992733
C -5.424193
Cl -14.936917
F -24.211164
H -0.502302
Li -0.196387
N -9.800001
Na -0.174540
O -15.911458
P -6.459292
S -10.103616
Si -3.755570
BeH -1.559665 0.064630 0.079400 -9.268590
C2H2 -12.471534 0.618546 0.642400 -14.968783
C2H4 -13.729919 0.872327 0.899000 -16.737595
C2H6 -14.972133 1.109937 1.136900 -16.919464
CH -6.051231 0.124737 0.133900 -5.750116
CH2_1A1 -6.698845 0.270049 0.288900 -11.829303
CH2_3B1 -6.727757 0.298961 0.304100 -3.224773
CH3 -7.409416 0.478319 0.490800 -7.832194
CH3Cl -22.477835 0.609820 0.631000 -13.290489
CH4 -8.084849 0.651450 0.670300 -11.828671
CN -15.486349 0.262155 0.288800 -16.719820
CO -21.730324 0.394674 0.413700 -11.939218
CO2 -37.845033 0.597923 0.621400 -14.731778
CS -15.779785 0.251977 0.274000 -13.819555
Cl2 -29.950545 0.076711 0.094000 -10.848822
ClF -39.229805 0.081725 0.100100 -11.530775
ClO -30.931179 0.082804 0.104700 -13.740165
F2 -48.464871 0.042543 0.062200 -12.334916
H2CO -22.915457 0.575202 0.596700 -13.490053
H2O -17.262607 0.346545 0.371900 -15.910229
H2O2 -33.218344 0.390824 0.429400 -24.206976
H2S -11.381054 0.272835 0.292000 -12.026395
H3COH -24.134504 0.789646 0.818700 -18.231622
H3CSH -18.264445 0.727429 0.757000 -18.556005
HCN -16.198797 0.472302 0.496900 -15.435639
HCO -22.265861 0.427908 0.444700 -10.537012
HCl -15.598913 0.159695 0.171000 -7.094202
HF -24.921651 0.208185 0.226100 -11.241954
HOCl -31.588809 0.238132 0.264700 -16.671508
Li2 -0.428159 0.035385 0.038900 -2.205628
LiF -24.616249 0.208698 0.222000 -8.347308
LiH -0.783586 0.084897 0.092430 -4.726728
NaCl -15.261719 0.150263 0.157400 -4.478848
N2 -19.934126 0.334123 0.364600 -19.124792
N2H4 -22.263550 0.654340 0.699600 -28.400957
NH -10.426427 0.124124 0.133500 -5.883439
NH2 -11.077771 0.273166 0.290400 -10.814775
NH3 -11.754660 0.447753 0.475500 -17.411264
NO -25.936476 0.225016 0.244500 -12.226195
Na2 -0.382440 0.033360 0.026800 4.116616
O2 -32.000687 0.177770 0.192400 -9.180349
OH -16.572557 0.158797 0.170200 -7.155712
P2 -13.076194 0.157610 0.186000 -17.814920
PH2 -7.690653 0.226758 0.244000 -10.819833
PH3 -8.323782 0.357585 0.389000 -19.713400
S2 -20.355983 0.148751 0.164000 -9.568719
SO -26.191085 0.176011 0.200700 -15.492522
SO2 -42.269696 0.343164 0.414400 -44.701439
Si2 -7.617058 0.105918 0.121000 -9.464121
Si2H6 -11.328621 0.803669 0.849000 -28.445369
SiH2_1A1 -4.985178 0.225004 0.243000 -11.292633
SiH2_3B1 -4.960320 0.200146 0.210000 -6.183349
SiH3 -5.604066 0.341591 0.363000 -13.434514
SiH4 -6.251949 0.487171 0.515000 -17.462796
SiO -19.943845 0.276817 0.306700 -18.752034
MAD 13.42
MAD = 13.42
QMC without Jastrow
Table
Total E Delta E Ref Error
Hartree Hartree kcal/mol
Be -1.005406 0.000017
C -5.422342 0.000063
Cl -14.949570 0.000204
F -24.189415 0.000167
H -0.499999 0.000005
Li -0.196328 0.000003
N -9.789680 0.000095
Na -0.182036 0.000014
O -15.893123 0.000111
P -6.467707 0.000099
S -10.115998 0.000111
Si -3.762843 0.000063
C2H2 -12.489387 0.000584 0.644707 0.000598 0.642400 1.447461 0.375096
C2H4 -13.744276 0.000668 0.899598 0.000680 0.899000 0.375397 0.426707
C2H6 -14.983379 0.000770 1.138704 0.000781 1.136900 1.132012 0.490174
CH2_1A1 -6.711544 0.000153 0.289206 0.000166 0.288900 0.191740 0.103885
CH2_3B1 -6.727420 0.000148 0.305081 0.000161 0.304100 0.615573 0.101272
CH3 -7.413712 0.000178 0.491374 0.000189 0.490800 0.360485 0.118741
CH3Cl -22.500012 0.000804 0.628105 0.000832 0.631000 -1.816343 0.521865
CH4 -8.094266 0.000377 0.671930 0.000383 0.670300 1.022969 0.240071
CH -6.056035 0.000123 0.133695 0.000138 0.133900 -0.128821 0.086597
Cl2 -29.987308 0.000616 0.088169 0.000739 0.094000 -3.659111 0.463821
ClF -39.228251 0.000660 0.089267 0.000710 0.100100 -6.797869 0.445649
ClO -30.935265 0.000858 0.092573 0.000889 0.104700 -7.609892 0.557853
CN -15.498861 0.000499 0.286838 0.000512 0.288800 -1.230928 0.321064
CO -21.728832 0.000552 0.413368 0.000567 0.413700 -0.208251 0.355755
CO2 -37.823698 0.002088 0.615111 0.002100 0.621400 -3.946408 1.318062
CS -15.809147 0.000535 0.270807 0.000550 0.274000 -2.003750 0.345077
F2 -48.428399 0.000642 0.049569 0.000723 0.062200 -7.926000 0.453759
H2CO -22.911646 0.000726 0.596184 0.000738 0.596700 -0.323590 0.462837
H2O -17.253919 0.000265 0.360799 0.000287 0.371900 -6.965878 0.180187
H2O2 -33.196548 0.000794 0.410305 0.000824 0.429400 -11.982031 0.517188
H2S -11.403524 0.000238 0.287529 0.000263 0.292000 -2.805611 0.165046
H3COH -24.125546 0.001003 0.810087 0.001011 0.818700 -5.404473 0.634540
H3CSH -18.285601 0.002003 0.747267 0.002008 0.757000 -6.107676 1.259772
HCl -15.619019 0.000217 0.169451 0.000298 0.171000 -0.971823 0.186909
HCN -16.208970 0.000638 0.496949 0.000648 0.496900 0.031033 0.406775
HCO -22.257070 0.000696 0.441607 0.000708 0.444700 -1.940837 0.444111
HF -24.905752 0.000192 0.216339 0.000254 0.226100 -6.125233 0.159473
HOCl -31.593260 0.002090 0.250570 0.002103 0.264700 -8.866896 1.319641
Li2 -0.431228 0.000009 0.038572 0.000011 0.038900 -0.206025 0.006888
LiF -24.604326 0.000217 0.218583 0.000273 0.222000 -2.143995 0.171552
LiH -0.787889 0.000024 0.091562 0.000024 0.092430 -0.544720 0.015313
N2 -19.936415 0.000503 0.357054 0.000538 0.364600 -4.735054 0.337403
N2H4 -22.257362 0.001121 0.678007 0.001137 0.699600 -13.549683 0.713532
Na2 -0.391012 0.000017 0.026941 0.000032 0.026800 0.088254 0.020137
NH -10.418918 0.000163 0.129239 0.000189 0.133500 -2.673761 0.118450
NH2 -11.074786 0.000206 0.285108 0.000227 0.290400 -3.320737 0.142472
NH3 -11.756541 0.000361 0.466865 0.000373 0.475500 -5.418711 0.234145
NO -25.917223 0.000491 0.234420 0.000512 0.244500 -6.325104 0.321302
O2 -31.970735 0.000656 0.184490 0.000692 0.192400 -4.963399 0.434474
OH -16.558893 0.000192 0.165772 0.000221 0.170200 -2.778520 0.138972
P2 -13.112334 0.000859 0.176919 0.000881 0.186000 -5.698304 0.552833
PH2 -7.708514 0.000219 0.240809 0.000241 0.244000 -2.002124 0.151062
PH3 -8.346294 0.000373 0.378591 0.000386 0.389000 -6.531782 0.242174
S2 -20.389230 0.000632 0.157233 0.000670 0.164000 -4.246237 0.420170
Si2 -7.640306 0.000661 0.114620 0.000673 0.121000 -4.003500 0.422277
Si2H6 -11.363397 0.002095 0.837720 0.002099 0.849000 -7.078147 1.317096
SiH2_1A1 -5.005431 0.000169 0.242591 0.000180 0.243000 -0.256638 0.113068
SiH2_3B1 -4.973161 0.000149 0.210321 0.000162 0.210000 0.201243 0.101394
SiH3 -5.622956 0.000215 0.360118 0.000224 0.363000 -1.808494 0.140653
SiH4 -6.276317 0.000343 0.513480 0.000349 0.515000 -0.953891 0.219015
SiO -19.954192 0.000771 0.298227 0.000781 0.306700 -5.317083 0.490341
SO2 -42.282962 0.001156 0.380718 0.001182 0.414400 -21.135723 0.741873
SO -26.198185 0.000889 0.189064 0.000903 0.200700 -7.301947 0.566667
3.87 0.50
MAD = 3.9 +/- 0.5
QMC with Jastrow
Table
Total E Delta E Ref Error
Hartree Hartree kcal/mol
Be -1.005733 0.000012 0.000000 0.000018
C -5.422446 0.000070 0.000000 0.000100
Cl -14.949689 0.000087 0.000000 0.000122
F -24.188815 0.000114 0.000000 0.000161
H -0.499996 0.000007 0.000000 0.000010
Li -0.196329 0.000004 0.000000 0.000006
N -9.789676 0.000079 0.000000 0.000112
Na -0.182136 0.000008 0.000000 0.000011
O -15.893286 0.000064 0.000000 0.000091
P -6.467896 0.000077 0.000000 0.000109
S -10.115941 0.000074 0.000000 0.000104
Si -3.762860 0.000047 0.000000 0.000066
BeH -1.580444 0.000075 0.074715 0.000076 0.079400 -2.939685 0.047668
C2H2 -12.491168 0.000383 0.646285 0.000408 0.642400 2.437853 0.256215
C2H4 -13.744599 0.000444 0.899725 0.000466 0.899000 0.455073 0.292715
C2H6 -14.983176 0.000623 1.138311 0.000640 1.136900 0.885531 0.401733
CH2_1A1 -6.711440 0.000139 0.289004 0.000157 0.288900 0.064962 0.098268
CH2_3B1 -6.727391 0.000143 0.304954 0.000160 0.304100 0.535803 0.100646
CH3 -7.413712 0.000127 0.491280 0.000147 0.490800 0.301192 0.092205
CH3Cl -22.499891 0.000809 0.627770 0.000817 0.631000 -2.026712 0.512703
CH4 -8.093698 0.000266 0.671270 0.000276 0.670300 0.608405 0.173340
CH -6.056197 0.000083 0.133756 0.000109 0.133900 -0.090328 0.068429
Cl2 -29.987339 0.000995 0.087961 0.001010 0.094000 -3.789372 0.633674
ClF -39.225577 0.000775 0.087074 0.000788 0.100100 -8.174187 0.494734
ClO -30.934845 0.000499 0.091871 0.000511 0.104700 -8.050392 0.320560
CN -15.497971 0.000251 0.285850 0.000272 0.288800 -1.851206 0.170797
CO -21.728259 0.000361 0.412527 0.000373 0.413700 -0.735981 0.234286
CO2 -37.827070 0.001289 0.618053 0.001297 0.621400 -2.100522 0.813791
CS -15.807213 0.000434 0.268826 0.000446 0.274000 -3.246664 0.279694
F2 -48.424857 0.000827 0.047228 0.000857 0.062200 -9.394885 0.538069
H2CO -22.912166 0.000600 0.596443 0.000608 0.596700 -0.161127 0.381237
H2O -17.254291 0.000159 0.361014 0.000172 0.371900 -6.831237 0.107807
H2O2 -33.194557 0.000902 0.407994 0.000911 0.429400 -13.432729 0.571901
H2S -11.403508 0.000134 0.287577 0.000153 0.292000 -2.775745 0.096133
H3COH -24.128469 0.000930 0.812755 0.000936 0.818700 -3.730536 0.587170
H3CSH -18.289905 0.000597 0.751536 0.000607 0.757000 -3.428421 0.380612
HCl -15.618568 0.000238 0.168884 0.000254 0.171000 -1.328058 0.159119
HCN -16.209503 0.000366 0.497386 0.000382 0.496900 0.305097 0.239420
HCO -22.256546 0.000832 0.440819 0.000838 0.444700 -2.435571 0.525542
HF -24.905370 0.000150 0.216560 0.000189 0.226100 -5.986662 0.118575
HOCl -31.594348 0.000910 0.251377 0.000916 0.264700 -8.360050 0.574866
Li2 -0.431297 0.000010 0.038639 0.000013 0.038900 -0.163614 0.008245
LiF -24.603053 0.000218 0.217910 0.000246 0.222000 -2.566504 0.154164
LiH -0.788039 0.000016 0.091715 0.000018 0.092430 -0.448955 0.011471
N2 -19.937268 0.000408 0.357917 0.000438 0.364600 -4.193666 0.274874
N2H4 -22.257960 0.000674 0.678627 0.000693 0.699600 -13.161038 0.434984
Na2 -0.391068 0.000018 0.026796 0.000024 0.026800 -0.002375 0.015169
NaCl -15.287768 0.000707 0.155943 0.000712 0.157400 -0.913983 0.446988
NH -10.418942 0.000074 0.129271 0.000109 0.133500 -2.654017 0.068307
NH2 -11.074886 0.000191 0.285219 0.000208 0.290400 -3.250996 0.130244
NH3 -11.756232 0.000175 0.466569 0.000194 0.475500 -5.604107 0.121553
NO -25.917289 0.000376 0.234327 0.000389 0.244500 -6.383679 0.244231
O2 -31.967636 0.000316 0.181064 0.000341 0.192400 -7.113317 0.214147
OH -16.558421 0.000179 0.165140 0.000190 0.170200 -3.175345 0.119481
P2 -13.111447 0.000355 0.175656 0.000388 0.186000 -6.491089 0.243166
PH2 -7.708803 0.000129 0.240916 0.000151 0.244000 -1.935333 0.094517
PH3 -8.346383 0.000201 0.378501 0.000216 0.389000 -6.588341 0.135759
S2 -20.388289 0.000574 0.156408 0.000593 0.164000 -4.764171 0.371910
Si2 -7.641189 0.000167 0.115469 0.000191 0.121000 -3.470581 0.120134
Si2H6 -11.371029 0.000691 0.845336 0.000699 0.849000 -2.299207 0.438595
SiH2_1A1 -5.005695 0.000197 0.242843 0.000202 0.243000 -0.098230 0.127067
SiH2_3B1 -4.973133 0.000133 0.210282 0.000142 0.210000 0.176718 0.088899
SiH3 -5.623565 0.000149 0.360719 0.000157 0.363000 -1.431566 0.098601
SiH4 -6.276686 0.000227 0.513844 0.000233 0.515000 -0.725479 0.146503
SiO -19.954139 0.000398 0.297994 0.000406 0.306700 -5.463401 0.254487
SO2 -42.287379 0.001756 0.384866 0.001762 0.414400 -18.532671 1.105766
SO -26.197448 0.000375 0.188221 0.000388 0.200700 -7.830742 0.243477
3.74 0.35
MAD = 3.74 +/- 0.35

DONE $\mu=1$

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

DONE FCI

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

pVTZ, BFD

DONE 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
CH2_1A1 -6.705994 0.280436 0.288900 -5.311028
CH2_3B1 -6.722273 0.296716 0.304100 -4.633521
CH3 -7.404435 0.479834 0.490800 -6.880995
CH3Cl -22.480675 0.610676 0.631000 -12.753600
CH4 -8.080865 0.657222 0.670300 -8.206828
CH -6.056141 0.129627 0.133900 -2.681602
Cl2 -29.974170 0.083373 0.094000 -6.668402
ClF -39.196743 0.088052 0.100100 -7.560187
ClO -30.917944 0.090342 0.104700 -9.010093
CN -15.488160 0.270098 0.288800 -11.735518
CO -21.710194 0.400519 0.413700 -8.271300
CO2 -37.788022 0.596143 0.621400 -15.849245
CS -15.802251 0.259732 0.274000 -8.953503
F2 -48.379472 0.052887 0.062200 -5.843976
H2CO -22.885687 0.577926 0.596700 -11.781052
H2O -17.231656 0.351366 0.371900 -12.885154
H2O2 -33.161842 0.399349 0.429400 -18.857479
H2S -11.395638 0.282505 0.292000 -5.958152
H3COH -24.096496 0.790649 0.818700 -17.602030
H3CSH -18.271027 0.732336 0.757000 -15.476709
HCl -15.609599 0.165158 0.171000 -3.665860
HCN -16.195829 0.478724 0.496900 -11.405350
HCO -22.235478 0.426760 0.444700 -11.257525
HF -24.873550 0.211214 0.226100 -9.341166
HOCl -31.571555 0.244910 0.264700 -12.418209
Li2 -0.431324 0.039137 0.038900 0.148744
LiF -24.571797 0.212411 0.222000 -6.016966
LiH -0.786075 0.090939 0.092430 -0.935801
N2 -19.923964 0.342783 0.364600 -13.690245
N2H4 -22.232092 0.654740 0.699600 -28.150360
Na2 -0.390139 0.026540 0.026800 -0.163335
NaCl -15.275523 0.148325 0.157400 -5.694556
NH -10.413905 0.124271 0.133500 -5.791039
NH2 -11.064019 0.275343 0.290400 -9.448561
NH3 -11.740597 0.452878 0.475500 -14.195353
NO -25.898524 0.225730 0.244500 -11.778343
O2 -31.942255 0.177847 0.192400 -9.131896
OH -16.541168 0.159921 0.170200 -6.450081
P2 -13.102262 0.164729 0.186000 -13.347871
PH2 -7.703585 0.236733 0.244000 -4.560283
PH3 -8.339517 0.373622 0.389000 -9.650012
S2 -20.378843 0.148748 0.164000 -9.570940
Si2 -7.636796 0.111266 0.121000 -6.107879
Si2H6 -11.357558 0.837770 0.849000 -7.046836
SiH2_1A1 -5.001166 0.240315 0.243000 -1.684898
SiH2_3B1 -4.969181 0.208330 0.210000 -1.047681
SiH3 -5.617793 0.357899 0.363000 -3.201007
SiH4 -6.269768 0.510831 0.515000 -2.615881
SiO -19.935621 0.290652 0.306700 -10.070160
SO2 -42.259095 0.379640 0.414400 -21.811970
SO -26.182182 0.184931 0.200700 -9.895046
MAD 9.11
MAD = 9.11

DONE 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
CH2_1A1 -6.697363 0.283326 0.288900 -3.497800
CH2_3B1 -6.728559 0.314522 0.304100 6.539772
CH3 -7.408198 0.496701 0.490800 3.702898
CH3Cl -22.488662 0.632970 0.631000 1.236350
CH4 -8.079635 0.670679 0.670300 0.237715
CH -6.051717 0.135139 0.133900 0.777688
Cl2 -29.988660 0.100271 0.094000 3.935165
ClF -39.243727 0.106336 0.100100 3.913345
ClO -30.962770 0.118780 0.104700 8.835315
CN -15.509687 0.303328 0.288800 9.116634
CO -21.732795 0.413881 0.413700 0.113545
CO2 -37.857917 0.639206 0.621400 11.173671
CS -15.808394 0.275919 0.274000 1.204396
F2 -48.457231 0.070838 0.062200 5.420598
H2CO -22.917097 0.603264 0.596700 4.118822
H2O -17.252686 0.357971 0.371900 -8.740856
H2O2 -33.216050 0.421539 0.429400 -4.932762
H2S -11.396219 0.287944 0.292000 -2.545448
H3COH -24.124195 0.815443 0.818700 -2.043976
H3CSH -18.279257 0.756944 0.757000 -0.034932
HCl -15.608881 0.167227 0.171000 -2.367787
HCN -16.211030 0.507212 0.496900 6.470739
HCO -22.272333 0.455960 0.444700 7.065490
HF -24.903909 0.213253 0.226100 -8.061664
HOCl -31.605991 0.264541 0.264700 -0.100055
Li2 -0.428730 0.027355 0.038900 -7.244695
LiF -24.607418 0.213534 0.222000 -5.312317
LiH -0.783761 0.085614 0.092430 -4.277016
N2 -19.944031 0.369549 0.364600 3.105646
N2H4 -22.260667 0.696348 0.699600 -2.040800
Na2 -0.393856 0.018882 0.026800 -4.968665
NaCl -15.278649 0.146967 0.157400 -6.546793
NH -10.424248 0.139547 0.133500 3.794796
NH2 -11.076950 0.294791 0.290400 2.755123
NH3 -11.750531 0.470912 0.475500 -2.878996
NO -25.943718 0.256682 0.244500 7.644064
O2 -32.009634 0.210042 0.192400 11.070235
OH -16.564199 0.166943 0.170200 -2.043735
P2 -13.116488 0.189243 0.186000 2.034774
PH2 -7.707406 0.248864 0.244000 3.052369
PH3 -8.339672 0.383670 0.389000 -3.344494
S2 -20.403913 0.177201 0.164000 8.283867
Si2 -7.656755 0.126741 0.121000 3.602451
Si2H6 -11.347111 0.832340 0.849000 -10.454500
SiH2_1A1 -4.997928 0.238002 0.243000 -3.136498
SiH2_3B1 -4.973696 0.213769 0.210000 2.365398
SiH3 -5.615863 0.358477 0.363000 -2.838362
SiH4 -6.259303 0.504458 0.515000 -6.615368
SiO -19.964948 0.300145 0.306700 -4.113561
SO2 -42.334579 0.421631 0.414400 4.537734
SO -26.225336 0.212184 0.200700 7.206144
4.57
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
CH2_1A1 -6.685429 0.283108 0.288900 -3.634447
CH2_3B1 -6.705222 0.302901 0.304100 -0.752635
CH3 -7.384027 0.486563 0.490800 -2.659044
CH3Cl -22.426873 0.610143 0.631000 -13.088176
CH4 -8.051779 0.659172 0.670300 -6.983033
CH -6.042774 0.135595 0.133900 1.063769
Cl2 -29.925185 0.086653 0.094000 -4.610273
ClF -39.211343 0.096374 0.100100 -2.338174
ClO -30.921408 0.106531 0.104700 1.148990
CN -15.473092 0.287482 0.288800 -0.826773
CO -21.705111 0.397465 0.413700 -10.187534
CO2 -37.806732 0.603475 0.621400 -11.248075
CS -15.760496 0.260665 0.274000 -8.367819
F2 -48.456313 0.064907 0.062200 1.698944
H2CO -22.881225 0.583293 0.596700 -8.413018
H2O -17.237978 0.352081 0.371900 -12.436373
H2O2 -33.189432 0.407925 0.429400 -13.475759
H2S -11.363324 0.285243 0.292000 -4.240357
H3COH -24.080384 0.792166 0.818700 -16.650319
H3CSH -18.213982 0.733579 0.757000 -14.696914
HCl -15.578024 0.163615 0.171000 -4.634269
HCN -16.172336 0.491583 0.496900 -3.336267
HCO -22.239825 0.437036 0.444700 -4.809541
HF -24.900105 0.209259 0.226100 -10.568046
HOCl -31.560892 0.250872 0.264700 -8.677149
Li2 -0.423039 0.030210 0.038900 -5.453102
LiF -24.606894 0.214776 0.222000 -4.533028
LiH -0.786019 0.094462 0.092430 1.274872
N2 -19.908692 0.361542 0.364600 -1.918770
N2H4 -22.209436 0.681714 0.699600 -11.223336
Na2 -0.387892 0.021306 0.026800 -3.447793
NaCl -15.248963 0.146404 0.157400 -6.900326
NH -10.409081 0.140364 0.133500 4.306933
NH2 -11.058095 0.294235 0.290400 2.406227
NH3 -11.726008 0.467004 0.475500 -5.331044
NO -25.914237 0.245052 0.244500 0.346439
O2 -31.984541 0.193320 0.192400 0.577220
OH -16.555878 0.165124 0.170200 -3.185129
P2 -13.059180 0.186958 0.186000 0.601303
PH2 -7.679821 0.253424 0.244000 5.913901
PH3 -8.310387 0.388847 0.389000 -0.095742
S2 -20.338710 0.163119 0.164000 -0.553088
Si2 -7.609889 0.118058 0.121000 -1.846244
Si2H6 -11.301180 0.838491 0.849000 -6.594540
SiH2_1A1 -4.981718 0.245516 0.243000 1.578798
SiH2_3B1 -4.950108 0.213906 0.210000 2.451146
SiH3 -5.595816 0.364471 0.363000 0.923186
SiH4 -6.241116 0.514629 0.515000 -0.232952
SiO -19.938421 0.296894 0.306700 -6.153216
SO2 -42.274016 0.394998 0.414400 -12.174640
SO -26.183279 0.199872 0.200700 -0.519508
5.58
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
CH2_1A1 -6.700648 0.279961 0.288900 -5.609285
CH2_3B1 -6.733658 0.312971 0.304100 5.566845
CH3 -7.414741 0.494629 0.490800 2.402552
CH3Cl -22.497175 0.626590 0.631000 -2.767530
CH4 -8.087640 0.668102 0.670300 -1.378975
CH -6.053762 0.132501 0.133900 -0.878119
Cl2 -29.992501 0.091554 0.094000 -1.534621
ClF -39.232663 0.090259 0.100100 -6.175081
ClO -30.950426 0.099605 0.104700 -3.196895
CN -15.491495 0.277853 0.288800 -6.869428
CO -21.719381 0.397198 0.413700 -10.355225
CO2 -37.829845 0.607314 0.621400 -8.839069
CS -15.800526 0.260403 0.274000 -8.532254
F2 -48.427906 0.044044 0.062200 -11.392800
H2CO -22.906759 0.585725 0.596700 -6.886885
H2O -17.248357 0.349159 0.371900 -14.270335
H2O2 -33.195453 0.395908 0.429400 -21.016443
H2S -11.401668 0.284530 0.292000 -4.687354
H3COH -24.122893 0.803008 0.818700 -9.846612
H3CSH -18.287977 0.750152 0.757000 -4.297097
HCl -15.614960 0.165061 0.171000 -3.726559
HCN -16.200224 0.487156 0.496900 -6.114165
HCO -22.258027 0.436419 0.444700 -5.196545
HF -24.898354 0.206998 0.226100 -11.986513
HOCl -31.597823 0.247577 0.264700 -10.744900
Li2 -0.429693 0.027640 0.038900 -7.065499
LiF -24.596813 0.203856 0.222000 -11.385494
LiH -0.784788 0.084336 0.092430 -5.079099
N2 -19.928903 0.345292 0.364600 -12.116270
N2H4 -22.257466 0.676153 0.699600 -14.713280
Na2 -0.394033 0.018873 0.026800 -4.974234
NaCl -15.283835 0.145782 0.157400 -7.290276
NH -10.425865 0.134634 0.133500 0.711350
NH2 -11.077845 0.287188 0.290400 -2.015515
NH3 -11.751984 0.461902 0.475500 -8.532720
NO -25.923450 0.231297 0.244500 -8.285315
O2 -31.984919 0.184225 0.192400 -5.130183
OH -16.561463 0.161690 0.170200 -5.340024
P2 -13.109172 0.173603 0.186000 -7.779456
PH2 -7.712147 0.245512 0.244000 0.948883
PH3 -8.345644 0.379583 0.389000 -5.909120
S2 -20.401825 0.165251 0.164000 0.785044
Si2 -7.653405 0.120635 0.121000 -0.229187
Si2H6 -11.363882 0.834559 0.849000 -9.061833
SiH2_1A1 -5.001358 0.236123 0.243000 -4.315690
SiH2_3B1 -4.978607 0.213371 0.210000 2.115412
SiH3 -5.623570 0.358908 0.363000 -2.567531
SiH4 -6.269705 0.505619 0.515000 -5.886768
SiO -19.948316 0.281583 0.306700 -15.760880
SO2 -42.303546 0.384565 0.414400 -18.721908
SO -26.211842 0.193207 0.200700 -4.701706
6.40
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
CH2_1A1 -6.718234 0.285162 0.288900 -2.345487
CH2_3B1 -6.738986 0.305914 0.304100 1.138201
CH3 -7.424792 0.491474 0.490800 0.422772
CH3Cl -22.509544 0.615972 0.631000 -9.430071
CH4 -8.100245 0.666680 0.670300 -2.271412
CH -6.068218 0.135393 0.133900 0.936957
Cl2 -30.004344 0.083838 0.094000 -6.376706
ClF -39.275124 0.088509 0.100100 -7.273579
ClO -30.979586 0.096255 0.104700 -5.299467
CN -15.505811 0.272167 0.288800 -10.437318
CO -21.747159 0.391502 0.413700 -13.929547
CO2 -37.870086 0.591351 0.621400 -18.855819
CS -15.808673 0.254014 0.274000 -12.541678
F2 -48.501355 0.048629 0.062200 -8.515754
H2CO -22.936484 0.580334 0.596700 -10.269904
H2O -17.275461 0.351890 0.371900 -12.556392
H2O2 -33.245379 0.398729 0.429400 -19.246046
H2S -11.410104 0.287530 0.292000 -2.804710
H3COH -24.153635 0.796992 0.818700 -13.621906
H3CSH -18.296977 0.741331 0.757000 -9.832294
HCl -15.625330 0.164831 0.171000 -3.871087
HCN -16.217584 0.483693 0.496900 -8.287407
HCO -22.285837 0.429934 0.444700 -9.266125
HF -24.935022 0.208413 0.226100 -11.098820
HOCl -31.628720 0.245143 0.264700 -12.272272
Li2 -0.432351 0.031357 0.038900 -4.733448
LiF -24.637498 0.210638 0.222000 -7.129861
LiH -0.795469 0.094726 0.092430 1.440471
N2 -19.950292 0.348162 0.364600 -10.315058
N2H4 -22.282112 0.678996 0.699600 -12.929499
Na2 -0.396296 0.022136 0.026800 -2.926456
NaCl -15.295499 0.148166 0.157400 -5.794155
NH -10.439126 0.137814 0.133500 2.707283
NH2 -11.093834 0.292276 0.290400 1.177336
NH3 -11.769157 0.467352 0.475500 -5.113110
NO -25.955135 0.230992 0.244500 -8.476416
O2 -32.025725 0.179569 0.192400 -8.051430
OH -16.587322 0.163998 0.170200 -3.892121
P2 -13.107901 0.178382 0.186000 -4.780522
PH2 -7.719460 0.254207 0.244000 6.404796
PH3 -8.356920 0.391420 0.389000 1.518645
S2 -20.402174 0.158012 0.164000 -3.757373
Si2 -7.649142 0.116040 0.121000 -3.112604
Si2H6 -11.387458 0.852876 0.849000 2.432198
SiH2_1A1 -5.014671 0.247626 0.243000 2.903058
SiH2_3B1 -4.983754 0.216709 0.210000 4.210211
SiH3 -5.636906 0.369615 0.363000 4.150912
SiH4 -6.289854 0.522317 0.515000 4.591301
SiO -19.977315 0.287685 0.306700 -11.931853
SO2 -42.346045 0.377809 0.414400 -22.961482
SO -26.235507 0.190348 0.200700 -6.495673
7.27
MAD = 7.27

DONE $\mu=0$

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

DONE $\mu=1/4$

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

DONE $\mu=1/2$

CIPSI
Table
e_cal ae_cal ae_nr ae_diff
Hartree Hartree Hartree kcal/mol
Be -0.998262
C -5.426287
Cl -14.945871
F -24.216187
H -0.502296
Li -0.196739
N -9.802906
Na -0.182371
O -15.914975
P -6.465047
S -10.111838
Si -3.759602
BeH -1.582425 0.081867 0.079400 1.547929
C2H2 -12.491868 0.634701 0.642400 -4.831432
C2H4 -13.744979 0.883220 0.899000 -9.902176
C2H6 -14.984867 1.118515 1.136900 -11.536821
CH2_1A1 -6.704228 0.273349 0.288900 -9.758615
CH2_3B1 -6.732656 0.301776 0.304100 -1.458423
CH3 -7.415705 0.482530 0.490800 -5.189750
CH3Cl -22.496886 0.617839 0.631000 -8.258935
CH4 -8.091636 0.656164 0.670300 -8.870454
CH -6.054906 0.126323 0.133900 -4.754955
Cl2 -29.984427 0.092684 0.094000 -0.825724
ClF -39.259993 0.097935 0.100100 -1.358376
ClO -30.961899 0.101053 0.104700 -2.288617
CN -15.500623 0.271430 0.288800 -10.899857
CO -21.746748 0.405486 0.413700 -5.154533
CO2 -37.874991 0.618753 0.621400 -1.660920
CS -15.799741 0.261616 0.274000 -7.771368
F2 -48.486273 0.053899 0.062200 -5.208688
H2CO -22.931847 0.585993 0.596700 -6.719052
H2O -17.271322 0.351755 0.371900 -12.641249
H2O2 -33.239150 0.404607 0.429400 -15.557645
H2S -11.395645 0.279215 0.292000 -8.022687
H3COH -24.150723 0.800276 0.818700 -11.561197
H3CSH -18.285085 0.737775 0.757000 -12.063768
HCl -15.611645 0.163478 0.171000 -4.720164
HCN -16.216291 0.484802 0.496900 -7.591671
HCO -22.281172 0.437613 0.444700 -4.447041
HF -24.930165 0.211682 0.226100 -9.047528
HOCl -31.616075 0.252932 0.264700 -7.384381
Li2 -0.429005 0.035528 0.038900 -2.116218
LiF -24.633580 0.220654 0.222000 -0.844350
LiH -0.785530 0.086495 0.092430 -3.724376
N2 -19.952279 0.346468 0.364600 -11.377891
N2H4 -22.281405 0.666410 0.699600 -20.827273
Na2 -0.389555 0.024814 0.026800 -1.246371
NaCl -15.283496 0.155254 0.157400 -1.346838
NH -10.431265 0.126064 0.133500 -4.666383
NH2 -11.085105 0.277607 0.290400 -8.027840
NH3 -11.764141 0.454347 0.475500 -13.273966
NO -25.953965 0.236084 0.244500 -5.280981
O2 -32.020282 0.190331 0.192400 -1.298124
OH -16.579077 0.161805 0.170200 -5.267788
P2 -13.097941 0.167847 0.186000 -11.390941
PH2 -7.702488 0.232850 0.244000 -6.997041
PH3 -8.338959 0.367024 0.389000 -13.790226
S2 -20.386929 0.163252 0.164000 -0.469184
Si2 -7.631560 0.112356 0.121000 -5.423939
Si2H6 -11.359756 0.826776 0.849000 -13.946087
SiH2_1A1 -4.996287 0.232093 0.243000 -6.844398
SiH2_3B1 -4.971317 0.207123 0.210000 -1.805359
SiH3 -5.618778 0.352288 0.363000 -6.722127
SiH4 -6.269140 0.500354 0.515000 -9.190360
SiO -19.970646 0.296069 0.306700 -6.671243
SO2 -42.344413 0.402624 0.414400 -7.389652
SO -26.225340 0.198527 0.200700 -1.363889
MAD 6.77
MAD = 6.77
QMC without Jastrow
Table
Total E Delta E Reference Error
Hartree Hartree Hartree kcal/mol
Be -1.007273 0.000009
C -5.422968 0.000059
Cl -14.953296 0.000209
F -24.191160 0.000154
H -0.500003 0.000003
Li -0.196326 0.000001
N -9.791066 0.000107
Na -0.182144 0.000002
O -15.894932 0.000153
P -6.470170 0.000104
S -10.118934 0.000134
Si -3.763979 0.000054
C2H2 -12.494688 0.001235 0.648746 0.001241 0.642400 3.982276 0.778450
C2H4 -13.747089 0.000912 0.901140 0.000920 0.899000 1.343007 0.577336
C2H6 -14.985170 0.001895 1.139215 0.001899 1.136900 1.452418 1.191346
CH2_1A1 -6.712542 0.000231 0.289567 0.000239 0.288900 0.418832 0.149699
CH2_3B1 -6.728932 0.000180 0.305958 0.000190 0.304100 1.165904 0.118975
CH3 -7.415797 0.000290 0.492820 0.000296 0.490800 1.267433 0.185621
CH3Cl -22.505354 0.001446 0.629080 0.001463 0.631000 -1.204557 0.917741
CH4 -8.096248 0.000660 0.673268 0.000663 0.670300 1.862189 0.416055
CH -6.056925 0.000143 0.133954 0.000155 0.133900 0.033677 0.097047
Cl2 -29.999495 0.000811 0.092903 0.000912 0.094000 -0.688477 0.572592
ClF -39.240347 0.001286 0.095891 0.001312 0.100100 -2.641149 0.823116
ClO -30.948563 0.000697 0.100335 0.000744 0.104700 -2.739001 0.466689
CN -15.503306 0.000713 0.289272 0.000724 0.288800 0.296287 0.454036
CO -21.733058 0.000647 0.415158 0.000667 0.413700 0.915093 0.418591
CO2 -37.835639 0.001461 0.622807 0.001494 0.621400 0.882948 0.937235
CS -15.813849 0.001321 0.271948 0.001329 0.274000 -1.287607 0.833910
F2 -48.436023 0.001138 0.053704 0.001179 0.062200 -5.331380 0.740021
H2CO -22.915040 0.001390 0.597134 0.001400 0.596700 0.272229 0.878441
H2O -17.257413 0.000339 0.362474 0.000372 0.371900 -5.914913 0.233416
H2O2 -33.203269 0.001407 0.413398 0.001439 0.429400 -10.041147 0.903240
H2S -11.408073 0.000327 0.289133 0.000354 0.292000 -1.799156 0.221884
H3COH -24.131302 0.001079 0.813389 0.001091 0.818700 -3.332420 0.684594
H3CSH -18.295769 0.002132 0.753855 0.002137 0.757000 -1.973515 1.340994
HCl -15.623938 0.000347 0.170638 0.000405 0.171000 -0.226874 0.254259
HCN -16.215590 0.000516 0.501553 0.000530 0.496900 2.919772 0.332894
HCO -22.262855 0.000653 0.444952 0.000673 0.444700 0.157981 0.422590
HF -24.909404 0.000297 0.218241 0.000335 0.226100 -4.931461 0.209988
HOCl -31.605993 0.002131 0.257761 0.002147 0.264700 -4.354028 1.346990
Li2 -0.431440 0.000008 0.038788 0.000008 0.038900 -0.070155 0.005267
LiF -24.610538 0.000294 0.223053 0.000332 0.222000 0.660455 0.208127
LiH -0.788315 0.000019 0.091986 0.000020 0.092430 -0.278642 0.012388
N2 -19.943693 0.000729 0.361561 0.000760 0.364600 -1.907298 0.477133
N2H4 -22.265700 0.000962 0.683554 0.000986 0.699600 -10.068869 0.618588
Na2 -0.391055 0.000005 0.026768 0.000006 0.026800 -0.020205 0.003912
NaCl -15.293398 0.000342 0.157958 0.000401 0.157400 0.349899 0.251619
NH -10.420721 0.000217 0.129651 0.000242 0.133500 -2.415160 0.152002
NH2 -11.077790 0.000288 0.286717 0.000307 0.290400 -2.310806 0.192766
NH3 -11.760358 0.000449 0.469282 0.000462 0.475500 -3.901685 0.289631
NO -25.923592 0.000854 0.237593 0.000874 0.244500 -4.333962 0.548545
O2 -31.976905 0.001067 0.187040 0.001110 0.192400 -3.363144 0.696373
OH -16.560082 0.000235 0.165146 0.000280 0.170200 -3.171243 0.175821
P2 -13.116811 0.000986 0.176472 0.001008 0.186000 -5.978864 0.632247
PH2 -7.712944 0.000335 0.242768 0.000351 0.244000 -0.772977 0.220325
PH3 -8.352406 0.000430 0.382227 0.000442 0.389000 -4.250335 0.277514
S2 -20.401970 0.001287 0.164103 0.001314 0.164000 0.064341 0.824779
Si2 -7.643183 0.000914 0.115225 0.000920 0.121000 -3.623714 0.577273
Si2H6 -11.372307 0.001113 0.844329 0.001118 0.849000 -2.930841 0.701582
SiH2_1A1 -5.008728 0.000218 0.244743 0.000224 0.243000 1.093599 0.140808
SiH2_3B1 -4.976426 0.000188 0.212441 0.000196 0.210000 1.531464 0.122724
SiH3 -5.628312 0.000438 0.364323 0.000441 0.363000 0.829994 0.276744
SiH4 -6.282931 0.000659 0.518938 0.000661 0.515000 2.471428 0.414901
SiO -19.963617 0.001184 0.304706 0.001195 0.306700 -1.251553 0.749863
SO2 -42.321035 0.001403 0.412237 0.001442 0.414400 -1.357073 0.905064
SO -26.211899 0.000713 0.198033 0.000742 0.200700 -1.673620 0.465348
2.30 0.60
MAD = 2.30 +/- 0.60
QMC with Jastrow
Table
Total E Delta E Reference Error
Hartree Hartree Hartree kcal/mol
Be -1.007279 0.000010
C -5.423300 0.000028
Cl -14.952683 0.000062
F -24.190436 0.000075
H -0.499985 0.000011
Li -0.196399 0.000005
N -9.790924 0.000035
Na -0.182137 0.000007
O -15.894747 0.000067
P -6.470037 0.000035
S -10.119025 0.000035
Si -3.763903 0.000028
BeH -1.588032 0.000589 0.080752 0.000589 0.079400 0.848293 0.369822
C2H2 -12.496830 0.000139 0.650259 0.000151 0.642400 4.931311 0.094797
C2H4 -13.748335 0.000253 0.901793 0.000263 0.899000 1.752944 0.165097
C2H6 -14.985987 0.000354 1.139475 0.000364 1.136900 1.616022 0.228669
CH2_1A1 -6.712121 0.000156 0.288850 0.000160 0.288900 -0.031542 0.100246
CH2_3B1 -6.728900 0.000059 0.305629 0.000069 0.304100 0.959761 0.043049
CH3 -7.415471 0.000072 0.492215 0.000084 0.490800 0.888074 0.052768
CH3Cl -22.505299 0.000372 0.629360 0.000380 0.631000 -1.029174 0.238397
CH4 -8.094962 0.000117 0.671721 0.000128 0.670300 0.891799 0.080400
CH -6.057005 0.000034 0.133720 0.000045 0.133900 -0.113147 0.028276
Cl2 -29.998521 0.000254 0.093154 0.000283 0.094000 -0.530997 0.177333
ClF -39.237751 0.000529 0.094632 0.000538 0.100100 -3.431508 0.337383
ClO -30.946811 0.000668 0.099381 0.000675 0.104700 -3.337889 0.423311
CN -15.501002 0.000128 0.286778 0.000135 0.288800 -1.268868 0.085020
CO -21.732238 0.000207 0.414190 0.000220 0.413700 0.307489 0.137747
CO2 -37.834814 0.000405 0.622019 0.000427 0.621400 0.388267 0.268207
CS -15.813266 0.000148 0.270940 0.000154 0.274000 -1.920002 0.096742
F2 -48.431519 0.000442 0.050646 0.000466 0.062200 -7.250132 0.292662
H2CO -22.914978 0.000451 0.596960 0.000457 0.596700 0.163005 0.286691
H2O -17.256930 0.000133 0.362213 0.000150 0.371900 -6.078877 0.094134
H2O2 -33.202255 0.000303 0.412790 0.000332 0.429400 -10.422696 0.208441
H2S -11.408279 0.000096 0.289284 0.000105 0.292000 -1.704594 0.065613
H3COH -24.131103 0.000308 0.813114 0.000320 0.818700 -3.505144 0.200689
H3CSH -18.294959 0.000174 0.752693 0.000185 0.757000 -2.702788 0.116026
HCl -15.622819 0.000098 0.170150 0.000117 0.171000 -0.533467 0.073175
HCN -16.213835 0.000178 0.499625 0.000183 0.496900 1.710061 0.115079
HCO -22.261112 0.000252 0.443079 0.000262 0.444700 -1.017257 0.164520
HF -24.907600 0.000195 0.217179 0.000209 0.226100 -5.598263 0.131401
HOCl -31.604134 0.000421 0.256718 0.000431 0.264700 -5.008728 0.270249
Li2 -0.431447 0.000021 0.038648 0.000024 0.038900 -0.157824 0.014916
LiF -24.608673 0.000148 0.221837 0.000166 0.222000 -0.102139 0.104155
LiH -0.788327 0.000040 0.091942 0.000041 0.092430 -0.306019 0.026010
N2 -19.941389 0.000208 0.359541 0.000219 0.364600 -3.174437 0.137387
N2H4 -22.263237 0.000279 0.681449 0.000291 0.699600 -11.390179 0.182758
Na2 -0.391058 0.000020 0.026784 0.000024 0.026800 -0.010004 0.015159
NaCl -15.292371 0.000103 0.157551 0.000121 0.157400 0.094553 0.075647
NH -10.420457 0.000137 0.129548 0.000142 0.133500 -2.479749 0.088842
NH2 -11.077395 0.000094 0.286500 0.000103 0.290400 -2.447085 0.064421
NH3 -11.759862 0.000048 0.468983 0.000068 0.475500 -4.089655 0.042624
NO -25.922931 0.000257 0.237260 0.000268 0.244500 -4.543008 0.168125
O2 -31.976012 0.000258 0.186517 0.000290 0.192400 -3.691362 0.181988
OH -16.560473 0.000068 0.165740 0.000096 0.170200 -2.798447 0.060214
P2 -13.118336 0.000191 0.178262 0.000204 0.186000 -4.855680 0.127801
PH2 -7.712593 0.000079 0.242586 0.000089 0.244000 -0.887604 0.055943
PH3 -8.351722 0.000110 0.381730 0.000120 0.389000 -4.562036 0.075358
S2 -20.398476 0.000149 0.160426 0.000164 0.164000 -2.242847 0.103092
Si2 -7.644133 0.000079 0.116326 0.000097 0.121000 -2.932796 0.060904
Si2H6 -11.378951 0.000240 0.851233 0.000256 0.849000 1.401391 0.160643
SiH2_1A1 -5.008642 0.000074 0.244769 0.000083 0.243000 1.109872 0.051919
SiH2_3B1 -4.976342 0.000071 0.212469 0.000080 0.210000 1.549174 0.050184
SiH3 -5.627411 0.000065 0.363552 0.000079 0.363000 0.346558 0.049341
SiH4 -6.281142 0.000138 0.517298 0.000148 0.515000 1.442121 0.092620
SiO -19.963472 0.000273 0.304821 0.000282 0.306700 -1.178797 0.177217
SO2 -42.314560 0.000791 0.406040 0.000803 0.414400 -5.245835 0.504063
SO -26.210784 0.000392 0.197012 0.000399 0.200700 -2.314168 0.250272
2.46 0.18
MAD = 2.46 +/- 0.18

DONE $\mu=1$

CIPSI
Table
e_cal ae_cal ae_nr ae_diff
Hartree Hartree Hartree kcal/mol
Be -1.004590
C -5.426316
Cl -14.950775
F -24.226718
H -0.500912
Li -0.196167
N -9.805482
Na -0.181859
O -15.916920
P -6.468202
S -10.115949
Si -3.761555
BeH -1.581295 0.075793 0.079400 -2.263666
C2H2 -12.488261 0.633806 0.642400 -5.392909
C2H4 -13.740253 0.883973 0.899000 -9.429309
C2H6 -14.974869 1.116766 1.136900 -12.634429
CH2_1A1 -6.704677 0.276538 0.288900 -7.757554
CH2_3B1 -6.729974 0.301834 0.304100 -1.421740
CH3 -7.412471 0.483419 0.490800 -4.631504
CH3Cl -22.496305 0.616478 0.631000 -9.112655
CH4 -8.089555 0.659591 0.670300 -6.719762
CH -6.054007 0.126780 0.133900 -4.468142
Cl2 -29.989661 0.088111 0.094000 -3.695499
ClF -39.264756 0.087263 0.100100 -8.055144
ClO -30.958888 0.091193 0.104700 -8.475641
CN -15.498796 0.266998 0.288800 -13.681140
CO -21.742030 0.398794 0.413700 -9.353728
CO2 -37.863440 0.603285 0.621400 -11.367516
CS -15.804672 0.262407 0.274000 -7.274581
F2 -48.490135 0.036699 0.062200 -16.002263
H2CO -22.924975 0.579915 0.596700 -10.532790
H2O -17.270606 0.351863 0.371900 -12.573679
H2O2 -33.229068 0.393404 0.429400 -22.587767
H2S -11.400389 0.282617 0.292000 -5.888208
H3COH -24.143007 0.796123 0.818700 -14.167006
H3CSH -18.273976 0.728063 0.757000 -18.158141
HCl -15.617871 0.166184 0.171000 -3.021801
HCN -16.210057 0.477347 0.496900 -12.269523
HCO -22.273743 0.429595 0.444700 -9.478440
HF -24.938806 0.211175 0.226100 -9.365274
HOCl -31.614009 0.245402 0.264700 -12.109566
Li2 -0.430399 0.038065 0.038900 -0.523966
LiF -24.638816 0.215931 0.222000 -3.808194
LiH -0.784321 0.087243 0.092430 -3.255145
N2 -19.943468 0.332504 0.364600 -20.140693
N2H4 -22.267946 0.653334 0.699600 -29.032225
Na2 -0.389558 0.025840 0.026800 -0.602301
NaCl -15.288006 0.155373 0.157400 -1.272018
NH -10.428705 0.122311 0.133500 -7.021327
NH2 -11.080938 0.273632 0.290400 -10.522195
NH3 -11.760796 0.452578 0.475500 -14.383571
NO -25.942374 0.219972 0.244500 -15.391587
O2 -32.010191 0.176351 0.192400 -10.071008
OH -16.577892 0.160060 0.170200 -6.362841
P2 -13.106612 0.170208 0.186000 -9.909477
PH2 -7.705149 0.235124 0.244000 -5.570016
PH3 -8.341888 0.370950 0.389000 -11.326691
S2 -20.389652 0.157755 0.164000 -3.918892
Si2 -7.636181 0.113070 0.121000 -4.976334
Si2H6 -11.355831 0.827248 0.849000 -13.649441
SiH2_1A1 -4.999600 0.236221 0.243000 -4.253971
SiH2_3B1 -4.971003 0.207623 0.210000 -1.491483
SiH3 -5.619455 0.355164 0.363000 -4.917347
SiH4 -6.270920 0.505717 0.515000 -5.825457
SiO -19.969677 0.291202 0.306700 -9.725354
SO2 -42.330625 0.380836 0.414400 -21.061450
SO -26.222120 0.189251 0.200700 -7.184305
MAD 9.06
MAD = 9.06
QMC with Jastrow
Table
Total E Delta E Reference Error
Hartree Hartree Hartree kcal/mol
Be -1.009333 0.000023 0.000000 0.000032
C -5.429952 0.000254 0.000000 0.000360
Cl -14.966696 0.000236 0.000000 0.000334
F -24.189361 0.000258 0.000000 0.000365
H -0.500004 0.000003 0.000000 0.000005
Li -0.196327 0.000001 0.000000 0.000002
N -9.796123 0.000634 0.000000 0.000896
Na -0.182143 0.000002 0.000000 0.000003
O -15.897308 0.000167 0.000000 0.000236
P -6.474481 0.000451 0.000000 0.000638
S -10.128988 0.000160 0.000000 0.000226
Si -3.766828 0.000191 0.000000 0.000270
BeH -1.587760 0.000404 0.078422 0.000405 0.079400 -0.613625 0.254225
C2H2 -12.501205 0.000477 0.641292 0.000697 0.642400 -0.695563 0.437438
C2H4 -13.752980 0.001163 0.893057 0.001269 0.899000 -3.729083 0.796528
C2H6 -14.986407 0.001131 1.126476 0.001240 1.136900 -6.541293 0.778411
CH2_1A1 -6.717705 0.000218 0.287744 0.000335 0.288900 -0.725514 0.210234
CH2_3B1 -6.731842 0.000180 0.301881 0.000312 0.304100 -1.392327 0.195630
CH3 -7.417017 0.000286 0.487052 0.000383 0.490800 -2.352058 0.240377
CH3Cl -22.512367 0.003390 0.615706 0.003407 0.631000 -9.597160 2.138213
CH4 -8.095743 0.000843 0.665773 0.000881 0.670300 -2.840799 0.552812
CH -6.063568 0.000138 0.133611 0.000289 0.133900 -0.181404 0.181661
Cl2 -30.018175 0.001747 0.084783 0.001810 0.094000 -5.783619 1.135684
ClF -39.255045 0.003115 0.098988 0.003134 0.100100 -0.697741 1.966796
ClO -30.958774 0.001094 0.094771 0.001131 0.104700 -6.230738 0.709881
CN -15.509921 0.002042 0.283845 0.002153 0.288800 -3.109134 1.351245
CO -21.736593 0.002474 0.409333 0.002493 0.413700 -2.740306 1.564333
CO2 -37.834149 0.001030 0.609581 0.001112 0.621400 -7.416365 0.697814
CS -15.829831 0.001401 0.270891 0.001432 0.274000 -1.951220 0.898880
F2 -48.423955 0.001149 0.045233 0.001259 0.062200 -10.646862 0.790293
H2CO -22.914273 0.002474 0.587004 0.002493 0.596700 -6.084427 1.564160
H2O -17.257799 0.000249 0.360482 0.000300 0.371900 -7.164861 0.188259
H2O2 -33.201854 0.001451 0.407229 0.001489 0.429400 -13.912448 0.934071
H2S -11.416652 0.000452 0.287655 0.000480 0.292000 -2.726256 0.300976
H3COH -24.100072 0.001474 0.772794 0.001505 0.818700 -28.806168 0.944554
H3CSH -18.301426 0.001376 0.742468 0.001409 0.757000 -9.118962 0.884061
HCl -15.635528 0.000529 0.168828 0.000580 0.171000 -1.362840 0.363821
HCN -16.222226 0.002577 0.496146 0.002666 0.496900 -0.473224 1.672950
HCO -22.262605 0.002012 0.435340 0.002035 0.444700 -5.873355 1.277162
HF -24.906637 0.000675 0.217271 0.000723 0.226100 -5.540270 0.453406
HOCl -31.612011 0.001290 0.248003 0.001322 0.264700 -10.477520 0.829696
Li2 -0.431540 0.000021 0.038886 0.000021 0.038900 -0.008849 0.012984
LiF -24.605932 0.000703 0.220244 0.000748 0.222000 -1.101968 0.469642
LiH -0.788442 0.000037 0.092110 0.000037 0.092430 -0.200593 0.023276
N2 -19.949860 0.000510 0.357614 0.001366 0.364600 -4.383977 0.857123
N2H4 -22.272664 0.001553 0.680400 0.002005 0.699600 -12.048205 1.257986
Na2 -0.390864 0.000024 0.026578 0.000024 0.026800 -0.139466 0.015163
NaCl -15.305524 0.000510 0.156685 0.000562 0.157400 -0.448759 0.352652
NH -10.425105 0.000181 0.128977 0.000659 0.133500 -2.837971 0.413506
NH2 -11.081505 0.000371 0.285373 0.000735 0.290400 -3.154370 0.460917
NH3 -11.761277 0.000333 0.465141 0.000716 0.475500 -6.500636 0.449305
NO -25.933701 0.002844 0.240270 0.002919 0.244500 -2.654498 1.831658
O2 -31.981433 0.003611 0.186818 0.003626 0.192400 -3.503007 2.275653
OH -16.562215 0.000325 0.164903 0.000365 0.170200 -3.323968 0.229135
P2 -13.129317 0.000741 0.180355 0.001167 0.186000 -3.542582 0.732195
PH2 -7.719066 0.000307 0.244576 0.000546 0.244000 0.361317 0.342375
PH3 -8.357136 0.000652 0.382641 0.000793 0.389000 -3.990083 0.497469
S2 -20.416423 0.001144 0.158447 0.001188 0.164000 -3.484794 0.745671
Si2 -7.646091 0.000638 0.112435 0.000744 0.121000 -5.374410 0.466847
Si2H6 -11.383403 0.000714 0.849720 0.000810 0.849000 0.452119 0.508139
SiH2_1A1 -5.011546 0.000151 0.244710 0.000243 0.243000 1.072803 0.152680
SiH2_3B1 -4.979101 0.000156 0.212264 0.000247 0.210000 1.420988 0.154720
SiH3 -5.630771 0.000326 0.363930 0.000378 0.363000 0.583770 0.236933
SiH4 -6.282083 0.000683 0.515237 0.000709 0.515000 0.148971 0.445190
SiO -19.967377 0.002598 0.303241 0.002611 0.306700 -2.170380 1.638215
SO2 -42.313367 0.001371 0.389763 0.001420 0.414400 -15.459897 0.891301
SO -26.220705 0.002360 0.194409 0.002372 0.200700 -3.947798 1.488270
4.38 0.94
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/529081f9ca41d8aa704ef044676c464978d5d62b/Data/data-g2-qmc-tz-1.0-jast.png

pVQZ, BFD

DONE 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
CH2_1A1 -6.715727 0.284271 0.288900 -2.905053
CH2_3B1 -6.730719 0.299262 0.304100 -3.035889
CH3 -7.415146 0.483774 0.490800 -4.409049
CH3Cl -22.517441 0.619462 0.631000 -7.240005
CH4 -8.093188 0.661900 0.670300 -5.271213
CH -6.063322 0.131782 0.133900 -1.329284
Cl2 -30.024045 0.090834 0.094000 -1.986971
ClF -39.248024 0.095561 0.100100 -2.848329
ClO -30.962404 0.098578 0.104700 -3.841333
CN -15.508665 0.279009 0.288800 -6.143988
CO -21.737434 0.408590 0.413700 -3.206882
CO2 -37.835937 0.609872 0.621400 -7.233662
CS -15.827248 0.268069 0.274000 -3.721846
F2 -48.429318 0.057603 0.062200 -2.884515
H2CO -22.915905 0.587228 0.596700 -5.943614
H2O -17.255568 0.358516 0.371900 -8.398330
H2O2 -33.205024 0.410751 0.429400 -11.702127
H2S -11.415620 0.288234 0.292000 -2.363501
H3COH -24.130100 0.801592 0.818700 -10.735687
H3CSH -18.302410 0.743567 0.757000 -8.429457
HCl -15.635201 0.168679 0.171000 -1.456303
HCN -16.218749 0.489177 0.496900 -4.846491
HCO -22.263922 0.435162 0.444700 -5.985318
HF -24.901984 0.216210 0.226100 -6.205772
HOCl -31.618416 0.254674 0.264700 -6.291255
Li2 -0.431450 0.038836 0.038900 -0.040420
LiF -24.599303 0.217138 0.222000 -3.050674
LiH -0.787778 0.091555 0.092430 -0.549226
N2 -19.950557 0.354494 0.364600 -6.341628
N2H4 -22.265923 0.670196 0.699600 -18.451185
Na2 -0.390679 0.026719 0.026800 -0.050912
NaCl -15.302335 0.153750 0.157400 -2.290587
NH -10.425746 0.127799 0.133500 -3.577669
NH2 -11.079649 0.281785 0.290400 -5.405904
NH3 -11.759160 0.461381 0.475500 -8.859937
NO -25.930152 0.234900 0.244500 -6.024226
O2 -31.979613 0.185173 0.192400 -4.535157
OH -16.561506 0.164370 0.170200 -3.658685
P2 -13.127173 0.177047 0.186000 -5.618317
PH2 -7.716932 0.242037 0.244000 -1.231855
PH3 -8.355575 0.380764 0.389000 -5.167860
S2 -20.413971 0.158863 0.164000 -3.223716
Si2 -7.650055 0.117888 0.121000 -1.952632
Si2H6 -11.382209 0.850547 0.849000 0.970490
SiH2_1A1 -5.010012 0.244097 0.243000 0.688283
SiH2_3B1 -4.977435 0.211520 0.210000 0.953656
SiH3 -5.628432 0.362600 0.363000 -0.250802
SiH4 -6.282376 0.516629 0.515000 1.022373
SiO -19.964702 0.301399 0.306700 -3.326636
SO2 -42.326303 0.404308 0.414400 -6.332828
SO -26.220100 0.195325 0.200700 -3.372844
MAD 4.52
MAD = 4.52

DONE 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
CH2_1A1 -6.698745 0.281086 0.288900 -4.903179
CH2_3B1 -6.729359 0.311700 0.304100 4.768983
CH3 -7.409139 0.492385 0.490800 0.994623
CH3Cl -22.491130 0.629667 0.631000 -0.836418
CH4 -8.080418 0.664570 0.670300 -3.595759
CH -6.052660 0.134095 0.133900 0.122198
Cl2 -29.992204 0.102785 0.094000 5.512432
ClF -39.248033 0.109360 0.100100 5.811056
ClO -30.967368 0.122270 0.104700 11.025649
CN -15.511957 0.304722 0.288800 9.991015
CO -21.735759 0.415900 0.413700 1.380417
CO2 -37.861779 0.641531 0.621400 12.632694
CS -15.811579 0.278352 0.274000 2.731125
F2 -48.459866 0.071941 0.062200 6.112297
H2CO -22.920021 0.601974 0.596700 3.309249
H2O -17.255624 0.357046 0.371900 -9.320794
H2O2 -33.220408 0.421442 0.429400 -4.993414
H2S -11.398268 0.286323 0.292000 -3.562416
H3COH -24.127495 0.811259 0.818700 -4.669484
H3CSH -18.282355 0.752751 0.757000 -2.666170
HCl -15.610589 0.166785 0.171000 -2.645028
HCN -16.213545 0.507216 0.496900 6.473084
HCO -22.275067 0.456114 0.444700 7.162174
HF -24.907159 0.214102 0.226100 -7.528823
HOCl -31.610199 0.266007 0.264700 0.820118
Li2 -0.428778 0.026993 0.038900 -7.471700
LiF -24.608982 0.214127 0.222000 -4.940238
LiH -0.783966 0.083979 0.092430 -5.303148
N2 -19.947513 0.371984 0.364600 4.633387
N2H4 -22.264991 0.693084 0.699600 -4.088952
Na2 -0.394252 0.018964 0.026800 -4.917279
NaCl -15.279954 0.147600 0.157400 -6.149729
NH -10.425731 0.138871 0.133500 3.370565
NH2 -11.079235 0.293282 0.290400 1.808213
NH3 -11.753182 0.468134 0.475500 -4.622301
NO -25.946807 0.258654 0.244500 8.881465
O2 -32.012615 0.211838 0.192400 12.197753
OH -16.566564 0.167082 0.170200 -1.956880
P2 -13.119844 0.192073 0.186000 3.810736
PH2 -7.709285 0.247210 0.244000 2.014502
PH3 -8.342126 0.380957 0.389000 -5.046939
S2 -20.407875 0.180363 0.164000 10.267925
Si2 -7.658985 0.128417 0.121000 4.654209
Si2H6 -11.352960 0.827826 0.849000 -13.286890
SiH2_1A1 -4.999649 0.236176 0.243000 -4.281950
SiH2_3B1 -4.975344 0.211872 0.210000 1.174493
SiH3 -5.618258 0.355690 0.363000 -4.586834
SiH4 -6.262304 0.500642 0.515000 -9.009586
SiO -19.969823 0.304150 0.306700 -1.599921
SO2 -42.348182 0.433649 0.414400 12.079208
SO -26.230786 0.216642 0.200700 10.003855
5.31
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
CH2_1A1 -6.687178 0.281244 0.288900 -4.804164
CH2_3B1 -6.706316 0.300382 0.304100 -2.333016
CH3 -7.385337 0.482736 0.490800 -5.060413
CH3Cl -22.429883 0.607440 0.631000 -14.784249
CH4 -8.052982 0.653713 0.670300 -10.408709
CH -6.043997 0.134732 0.133900 0.521937
Cl2 -29.928995 0.089312 0.094000 -2.941646
ClF -39.215763 0.099281 0.100100 -0.514109
ClO -30.926204 0.110061 0.104700 3.364026
CN -15.475762 0.288949 0.288800 0.093706
CO -21.708370 0.399470 0.413700 -8.929264
CO2 -37.811066 0.605864 0.621400 -9.748869
CS -15.763990 0.263279 0.274000 -6.727259
F2 -48.459108 0.065827 0.062200 2.275710
H2CO -22.884610 0.582374 0.596700 -8.989620
H2O -17.241272 0.351634 0.371900 -12.717165
H2O2 -33.194243 0.408302 0.429400 -13.238958
H2S -11.365291 0.283842 0.292000 -5.119299
H3COH -24.084315 0.788744 0.818700 -18.797902
H3CSH -18.217455 0.730072 0.757000 -16.897596
HCl -15.579836 0.163327 0.171000 -4.814990
HCN -16.175282 0.491801 0.496900 -3.199774
HCO -22.242930 0.437362 0.444700 -4.604523
HF -24.903739 0.210430 0.226100 -9.832805
HOCl -31.565360 0.252548 0.264700 -7.625330
Li2 -0.423060 0.030014 0.038900 -5.575805
LiF -24.608480 0.215317 0.222000 -4.193856
LiH -0.786232 0.093041 0.092430 0.383328
N2 -19.912735 0.364304 0.364600 -0.185701
N2H4 -22.214434 0.679331 0.699600 -12.718722
Na2 -0.388370 0.021343 0.026800 -3.424291
NaCl -15.250389 0.147034 0.157400 -6.504637
NH -10.410820 0.139936 0.133500 4.038817
NH2 -11.060764 0.293212 0.290400 1.764813
NH3 -11.729136 0.464916 0.475500 -6.641279
NO -25.917673 0.247156 0.244500 1.666632
O2 -31.987788 0.195183 0.192400 1.746637
OH -16.558490 0.165520 0.170200 -2.936645
P2 -13.062675 0.189951 0.186000 2.479422
PH2 -7.681612 0.251914 0.244000 4.966423
PH3 -8.312789 0.386423 0.389000 -1.616968
S2 -20.342707 0.166480 0.164000 1.556511
Si2 -7.612194 0.119959 0.121000 -0.652987
Si2H6 -11.307383 0.835140 0.849000 -8.697220
SiH2_1A1 -4.983426 0.243973 0.243000 0.610412
SiH2_3B1 -4.951731 0.212278 0.210000 1.429302
SiH3 -5.598245 0.362124 0.363000 -0.549741
SiH4 -6.244183 0.511393 0.515000 -2.263286
SiO -19.943358 0.300938 0.306700 -3.615500
SO2 -42.287717 0.407000 0.414400 -4.643549
SO -26.188802 0.204387 0.200700 2.313621
5.86
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
CH2_1A1 -6.701849 0.278273 0.288900 -6.668662
CH2_3B1 -6.734346 0.310770 0.304100 4.185512
CH3 -7.415620 0.491270 0.490800 0.295188
CH3Cl -22.499556 0.624328 0.631000 -4.186577
CH4 -8.088442 0.663318 0.670300 -4.381238
CH -6.054538 0.131735 0.133900 -1.358557
Cl2 -29.995791 0.094036 0.094000 0.022690
ClF -39.236734 0.093441 0.100100 -4.178380
ClO -30.954652 0.102975 0.104700 -1.082362
CN -15.493699 0.279605 0.288800 -5.769987
CO -21.722253 0.399425 0.413700 -8.957910
CO2 -37.833733 0.610105 0.621400 -7.087414
CS -15.803592 0.262888 0.274000 -6.972920
F2 -48.430335 0.045504 0.062200 -10.476798
H2CO -22.909527 0.585152 0.596700 -7.246535
H2O -17.250915 0.348568 0.371900 -14.640869
H2O2 -33.199395 0.396249 0.429400 -20.802315
H2S -11.403814 0.283591 0.292000 -5.276874
H3COH -24.125892 0.799969 0.818700 -11.754054
H3CSH -18.291108 0.747309 0.757000 -6.081038
HCl -15.616600 0.164948 0.171000 -3.797412
HCN -16.202675 0.487807 0.496900 -5.706188
HCO -22.260629 0.437027 0.444700 -4.814763
HF -24.901005 0.207816 0.226100 -11.473292
HOCl -31.601767 0.249317 0.264700 -9.653257
Li2 -0.429768 0.027186 0.038900 -7.350531
LiF -24.598395 0.204688 0.222000 -10.863154
LiH -0.785007 0.082943 0.092430 -5.953161
N2 -19.932145 0.348013 0.364600 -10.408226
N2H4 -22.261313 0.674087 0.699600 -16.009406
Na2 -0.394385 0.018931 0.026800 -4.937734
NaCl -15.284925 0.146320 0.157400 -6.952581
NH -10.427051 0.134212 0.133500 0.446761
NH2 -11.079782 0.286169 0.290400 -2.654784
NH3 -11.754277 0.459890 0.475500 -9.795326
NO -25.926359 0.233495 0.244500 -6.906061
O2 -31.987936 0.186337 0.192400 -3.804315
OH -16.563529 0.161956 0.170200 -5.173102
P2 -13.112544 0.176594 0.186000 -5.902083
PH2 -7.714100 0.244578 0.244000 0.362752
PH3 -8.348230 0.377934 0.389000 -6.943844
S2 -20.405906 0.168555 0.164000 2.858570
Si2 -7.655617 0.122398 0.121000 0.877309
Si2H6 -11.369931 0.832069 0.849000 -10.624086
SiH2_1A1 -5.003141 0.234985 0.243000 -5.029784
SiH2_3B1 -4.980327 0.212170 0.210000 1.361798
SiH3 -5.626105 0.357174 0.363000 -3.655693
SiH4 -6.272909 0.503205 0.515000 -7.401532
SiO -19.953249 0.285840 0.306700 -13.089596
SO2 -42.317092 0.396818 0.414400 -11.033038
SO -26.217245 0.197770 0.200700 -1.838761
6.28
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
CH2_1A1 -6.719706 0.283687 0.288900 -3.271109
CH2_3B1 -6.739885 0.303866 0.304100 -0.146864
CH3 -7.425926 0.488361 0.490800 -1.530256
CH3Cl -22.512309 0.614061 0.631000 -10.629428
CH4 -8.101321 0.662210 0.670300 -5.076642
CH -6.069189 0.134717 0.133900 0.512485
Cl2 -30.007877 0.086511 0.094000 -4.699652
ClF -39.279276 0.091611 0.100100 -5.327128
ClO -30.983992 0.099721 0.104700 -3.124255
CN -15.508332 0.273958 0.288800 -9.313486
CO -21.750271 0.393758 0.413700 -12.514055
CO2 -37.874378 0.594277 0.621400 -17.019776
CS -15.811994 0.256694 0.274000 -10.859752
F2 -48.503861 0.049897 0.062200 -7.720035
H2CO -22.939619 0.580012 0.596700 -10.471684
H2O -17.278376 0.351695 0.371900 -12.678768
H2O2 -33.249734 0.399465 0.429400 -18.784350
H2S -11.412149 0.286682 0.292000 -3.337173
H3COH -24.157150 0.794451 0.818700 -15.216770
H3CSH -18.300357 0.738872 0.757000 -11.375799
HCl -15.627044 0.164814 0.171000 -3.881629
HCN -16.220379 0.484459 0.496900 -7.807004
HCO -22.288737 0.430677 0.444700 -8.799560
HF -24.938080 0.209552 0.226100 -10.384114
HOCl -31.632890 0.247073 0.264700 -11.061366
Li2 -0.432372 0.031075 0.038900 -4.910377
LiF -24.639077 0.211447 0.222000 -6.622126
LiH -0.795699 0.093504 0.092430 0.673966
N2 -19.954026 0.351129 0.364600 -8.453201
N2H4 -22.286544 0.677462 0.699600 -13.891975
Na2 -0.396700 0.022161 0.026800 -2.911108
NaCl -15.296696 0.148743 0.157400 -5.432173
NH -10.440530 0.137535 0.133500 2.531993
NH2 -11.096101 0.291560 0.290400 0.727848
NH3 -11.771877 0.465789 0.475500 -6.093546
NO -25.958333 0.233297 0.244500 -7.030061
O2 -32.028914 0.181739 0.192400 -6.689986
OH -16.589610 0.164476 0.170200 -3.592173
P2 -13.111363 0.181489 0.186000 -2.830788
PH2 -7.721268 0.253238 0.244000 5.796902
PH3 -8.359389 0.389813 0.389000 0.510226
S2 -20.406242 0.161494 0.164000 -1.572441
Si2 -7.651391 0.117991 0.121000 -1.887894
Si2H6 -11.393669 0.850991 0.849000 1.249087
SiH2_1A1 -5.016390 0.246597 0.243000 2.257138
SiH2_3B1 -4.985386 0.215594 0.210000 3.510128
SiH3 -5.639377 0.368038 0.363000 3.161610
SiH4 -6.292994 0.520108 0.515000 3.205273
SiO -19.982273 0.291986 0.306700 -9.233249
SO2 -42.359666 0.390116 0.414400 -15.238359
SO -26.240935 0.194973 0.200700 -3.593513
6.75
MAD = 6.75

DONE $\mu=0$

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

DONE $\mu=1/4$

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

DONE $\mu=1/2$

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

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', '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)
def print_data(x,basis,method,mu):
if mu is None:
 mu = ""
if len(x[0]) == 5:
 for line in x[2:]:
   if line[0] != "":
     line = [ line[0], line[1], "", line[2], ""]
     line = ",".join([str(x) for x in line[:5]])
     print (f"{basis},{method},{mu},{line}")
else:
 for line in x[2:]:
   if line[0] != "":
     line = ",".join([str(x) for x in line[:5]])
     print (f"{basis},{method},{mu},{line}")

data = [ (dz_ccsdt,"cc-pVDZ","CCSD(T)",None),
      (dz_pbe,"cc-pVDZ","PBE",None),
      (dz_pbe0,"cc-pVDZ","PBE0",None),
      (dz_blyp,"cc-pVDZ","BLYP",None),
      (dz_b3lyp,"cc-pVDZ","B3LYP",None),
      (dz_cipsi_000,"cc-pVDZ","CIPSI","0.00"),
      (dz_cipsi_025,"cc-pVDZ","CIPSI","0.25"),
      (dz_cipsi_050,"cc-pVDZ","CIPSI","0.50"),
      (dz_dmc_000,"cc-pVDZ","DMC","0.00"),
      (dz_dmc_025,"cc-pVDZ","DMC","0.25"),
      (dz_dmc_050,"cc-pVDZ","DMC","0.50"),
      (dz_cipsi_100,"cc-pVDZ","CIPSI","1.00"),
      (dz_cipsi_inf,"cc-pVDZ","CIPSI","inf"),
      (dz_dmc_100,"cc-pVDZ","DMC","1.00"),
      (dz_dmc_inf,"cc-pVDZ","DMC","inf"),
      (tz_ccsdt,"cc-pVTZ","CCSD(T)",None),
      (tz_pbe,"cc-pVTZ","PBE",None),
      (tz_pbe0,"cc-pVTZ","PBE0",None),
      (tz_blyp,"cc-pVTZ","BLYP",None),
      (tz_b3lyp,"cc-pVTZ","B3LYP",None),
      (tz_cipsi_000,"cc-pVTZ","CIPSI","0.00"),
      (tz_cipsi_025,"cc-pVTZ","CIPSI","0.25"),
      (tz_cipsi_050,"cc-pVTZ","CIPSI","0.50"),
      (tz_dmc_000,"cc-pVTZ","DMC","0.00"),
      (tz_dmc_025,"cc-pVTZ","DMC","0.25"),
      (tz_dmc_050,"cc-pVTZ","DMC","0.50"),
      (tz_cipsi_100,"cc-pVTZ","CIPSI","1.00"),
      (tz_dmc_100,"cc-pVTZ","DMC","1.00"),
      (qz_ccsdt,"cc-pVQZ","CCSD(T)",None),
      (qz_pbe,"cc-pVQZ","PBE",None),
      (qz_pbe0,"cc-pVQZ","PBE0",None),
      (qz_blyp,"cc-pVQZ","BLYP",None),
      (qz_b3lyp,"cc-pVQZ","B3LYP",None),
      (qz_cipsi_000,"cc-pVQZ","CIPSI","0.00"),
      (qz_cipsi_025,"cc-pVQZ","CIPSI","0.25"),
      (qz_cipsi_050,"cc-pVQZ","CIPSI","0.50"),
      (qz_dmc_000,"cc-pVQZ","DMC","0.00"),
      (qz_dmc_025,"cc-pVQZ","DMC","0.25"),
      (qz_dmc_050,"cc-pVQZ","DMC","0.50") 
]

print("# Basis,Method,Mu,Molecule,TotalEnergy,TotalEnergyErr,AtomizationEnergy,AtomizationEnergyErr")

ref = [ [ x[0], x[5] ] for x in qz_dmc_000 if x[5] != ""]
print_data(ref, "", "Reference", "")
for name, basis, method, mu in data:
  print_data(name, basis, method, mu)

/scemama/RSDFT-CIPSI-QMC/src/commit/529081f9ca41d8aa704ef044676c464978d5d62b/Data/rsdft.csv

TODO Temps CPU pour DMC

Trash   ARCHIVE

ccECP

cc-pVDZ, ccECP

Variance is much higher than BFD

ExFCI : 16.75
$\mu=1/2$
CIPSI 8.70
TODO QMC
Variances
ccECP BFD
BeH 0.2569732117 0.0014377574 BeH 0.1782559715 0.0003249500
Be 0.1666086516 0.0016317663 Be 0.0350081316 0.0000455189
C2H2 5.6374376780 0.0647961759 C2H2 1.7700199505 0.0047449764
C2H4 5.8712017976 0.4533427056 C2H4 2.0967280411 0.2441935689
C2H6 5.7771151479 0.0935366539 C2H6 2.2770386967 0.0067776742
CH2 2.9382994304 0.0768249378 CH2 0.8563828486 0.0080716776
CH2 2.7514920039 0.0249987287 CH2 0.7864617103 0.0014011183
CH3Cl 7.6238640700 0.3160538174 CH3Cl 2.3222359454 0.0117067068
CH3 2.9613790384 0.0308869077 CH3 1.0499600172 0.0025989978
CH4 2.8991746692 0.0167518311 CH4 1.2534410879 0.0040565147
CH 2.8801149642 0.0285026971 CH 0.6323615876 0.0011958937
Cl2 9.2049628430 0.4329592940 Cl2 2.4689803260 0.0087148877
ClF 18.6535852385 1.0841356806 ClF 5.4733766010 0.0358697116
ClO 15.9917320532 0.4743905805 ClO 3.7455954039 0.0084052310
Cl 4.5107972815 0.0365469076 Cl 1.1109637114 0.0037441806
CN 6.3111506488 0.0286421038 CN 2.0384157705 0.0044778941
CO2 21.4168484794 0.1470078810 CO2 6.3465782442 0.0750875586
CO 12.6347545348 0.0840792838 CO 3.3332179742 0.0071374092
CS 5.6933223878 0.2229620761 CS 1.4313845164 0.0056034526
C 2.7555326925 0.0096528040 C 0.3948178125 0.0009312017
F2 27.8666039896 0.5862432312 F2 8.2505965114 0.0192749216
F 13.6157344746 0.0453868884 F 3.9077021624 0.0047515334
H2CO 13.4807720034 0.2507098917 H2CO 3.6466520145 0.0280906454
H2O2 19.2386065517 0.1290106584 H2O2 5.4717402756 0.0738831956
H2O 9.7734909194 0.0353955787 H2O 2.9039147949 0.0054009093
H2S 3.0445731672 0.0485033539 H2S 1.0177425450 0.0024233065
H3COH 12.0681704483 0.1983655994 H3COH 3.9032777719 0.0194556334
H3CSH 5.4593196842 0.0710795428 H3CSH 2.0602091587 0.0140420808
HCl 4.7318773631 0.0884534156 HCl 1.3336930551 0.0026891159
HCN 6.5324400169 0.0584962800 HCN 2.3210157020 0.0098303503
HCO 12.4795992761 0.1184051534 HCO 3.4014956049 0.0098780909
HF 13.6336168635 0.0273235443 HF 4.4447993272 0.0079686832
HOCl 21.0465588508 1.6546056962 HOCl 3.9399144603 0.0145241639
H 0.0096926772 0.0000006172 H 0.0018478787 0.0000001347
Li2 0.0413567058 0.0004204714 Li2 0.0071372698 0.0000155161
LiF 13.5336669006 0.0255991041 LiF 4.3113153968 0.0266129308
LiH 0.1161042913 0.0001613931 LiH 0.0992891351 0.0001972801
Li 0.0094982044 0.0002155035 Li 0.0009435223 0.0000002927
N2H4 7.5852332651 0.0529960389 N2H4 3.5022325222 0.0135003142
N2 7.5250942865 0.0395462903 N2 2.9100688888 0.0095335221
Na2 0.0546317711 0.0022970924 Na2 0.0125078559 0.0000213580
NaCl 4.6523587646 0.0884632260 NaCl 1.2823081139 0.0067196923
Na 0.0137537466 0.0004807667 Na 0.0042856342 0.0000018034
NH2 3.7938684003 0.0181874273 NH2 1.5805687564 0.0038447556
NH3 3.9666907409 0.1133016792 NH3 1.8904140849 0.0047380156
NH 3.6142835108 0.0092950350 NH 1.2365229242 0.0017477589
NO 13.3463483957 0.0873193711 NO 3.9621992615 0.0281738278
N 3.4081117947 0.0069017398 N 0.8636289136 0.0015720660
O2 19.7494364671 0.2403839116 O2 4.9675142034 0.0081768805
OH 10.8642310887 0.2947102938 OH 2.4980837089 0.0040729932
O 9.7445502091 0.0681657324 O 2.0387493516 0.0022133379
P2 2.7500026209 0.0317908360 P2 0.9105016278 0.0034931496
PH2 1.6320295763 0.0336595974 PH2 0.6360891339 0.0014421041
PH3 1.7382224922 0.0173219746 PH3 0.7982280987 0.0025316860
P 1.4254420430 0.0252257517 P 0.2809197810 0.0004154773
S2 5.3947874748 0.4850793588 S2 1.5555925956 0.0057718894
Si2H6 1.9141868951 0.0560793208 Si2H6 1.1947745026 0.0131643402
Si2 1.3003837558 0.0157615579 Si2 0.3948540444 0.0017225707
SiH2 1.0894188632 0.0250724171 SiH2 0.4307049579 0.0009341502
SiH2 0.8451447980 0.0164776674 SiH2 0.3912535725 0.0018549300
SiH3 0.9604247168 0.0070545989 SiH3 0.5506581315 0.0015780068
SiH4 1.0840222005 0.0063374925 SiH4 0.6997212986 0.0035000895
SiO 11.0743823117 0.1902978044 SiO 2.8755054694 0.0091620047
Si 0.6795415200 0.0080608356 Si 0.1380465805 0.0005116223
SO2 23.6753193588 0.5031588795 SO2 6.3783129086 0.0508940638
SO 12.6434406516 0.1640792739 SO 3.4402987319 0.0211805254
S 2.9673605035 0.0773723120 S 0.6227251018 0.0014455600

cc-pVTZ, ccECP

ExFCI : 4.73
$\mu=1/2$
TODO CIPSI : RUNNING
TODO QMC

TODO More calculations [0/10]

  • ECMD des differents calculs RS-CIPSI
  • DMC TZ FCI (tres cher…)
  • DMC TZ Hartree-Fock

Work

Figure 1

#+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/529081f9ca41d8aa704ef044676c464978d5d62b/Manuscript/h2o-dmc.pdf