RSDFT-CIPSI
Table of Contents
Geometries are given in Angstrom. Basis sets and pseudopotentials are given in GAMESS(US) format. \[ \mu_i \approx \frac{1}{2} \frac{1.5^{i}}{1.5^3} \]
1 H2O
Reference atomization energy : 0.371900 au
1.1 XYZ file
Same Geometry as in 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
1.2 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
1.3 DONE cc-pVDZ-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 0.170483 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
1.3.1 HF energy:
H2O | -16.94804007785208 |
H | -0.4990452313322324 |
O | -15.70594174131179 |
1.3.2 CCSD(T) dissociation energy: 0.333219 au
1.3.3 CIPSI with natural orbitals
H2O | H | O | |||||
---|---|---|---|---|---|---|---|
\(\mu\) | Ndet | E(CIPSI) | Ndet | E(CIPSI) | Ndet | E(CIPSI) | Eatomization |
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 |
1.3.4 QMC
H2O | H | O | |||||||||
---|---|---|---|---|---|---|---|---|---|---|---|
\(\mu\) | Ndet | E(DMC) | Error | Ndet | E(DMC) | Error | Ndet | E(DMC) | Error | Eatomization | |
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 |
1.3.5 ECMD
H2O | H | O | |||||
---|---|---|---|---|---|---|---|
\(\mu\) | Ndet | E(CIPSI) | Ndet | E(CIPSI) | Ndet | E(CIPSI) | Eatomization |
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 |
1.4 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
1.4.1 HF energy:
H2O | -16.95323238971265 |
H | -0.4990429174703885 |
O | -15.70800126366209 |
1.4.2 CCSD(T) dissociation energy: 0.359559 au
1.4.3 CIPSI with natural orbitals
H2O | H | O | |||||
---|---|---|---|---|---|---|---|
\(\mu\) | Ndet | E(CIPSI) | Ndet | E(CIPSI) | Ndet | E(CIPSI) | Eatomization |
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 |
1.4.4 QMC
H2O | H | O | |||||||||
---|---|---|---|---|---|---|---|---|---|---|---|
\(\mu\) | Ndet | E(DMC) | Error | Ndet | E(DMC) | Error | Ndet | E(DMC) | Error | Eatomization | |
1.e-6 | 11 | -17.2567442368 | 0.0000674814 | 1 | -0.4999898051 | 0.0000065175 | 32 | -15.8930902787 | 0.0000578329 | 0.36367435 | 8.9349534e-5 |
0.20 | 23 | -17.2567293499 | 0.0000806448 | 1 | -0.5000210771 | 0.0000097491 | 18 | -15.8930200016 | 0.0000473829 | 0.36366719 | 9.4545295e-5 |
0.30 | 53 | -17.2537172349 | 0.0005108024 | 1 | -0.4999868887 | 0.0000149003 | 22 | -15.8928444962 | 0.0000484284 | 0.36089896 | 5.1352550e-4 |
0.50 | 1442 | -17.2577489156 | 0.0001590032 | 1 | -0.4999987389 | 0.0000138110 | 95 | -15.8933526777 | 0.0001305214 | 0.36439876 | 2.0663819e-4 |
0.75 | 3213 | -17.2583975528 | 0.0002828675 | 1 | -0.5000191125 | 0.0000109315 | 431 | -15.8962312871 | 0.0000796553 | 0.36212804 | 2.9427536e-4 |
1.00 | 6743 | -17.2609826285 | 0.0002158278 | 1 | -0.4999862089 | 0.0000119766 | 571 | -15.8985297947 | 0.0000845907 | 0.36248042 | 2.3243086e-4 |
1.75 | 54540 | -17.2635480054 | 0.0001864936 | 1 | -0.4999666515 | 0.0000131903 | 1064 | -15.9030314207 | 0.0000811325 | 0.36058328 | 2.0423103e-4 |
2.50 | 51691 | -17.2643468817 | 0.0003484087 | 1 | -0.4999801617 | 0.0000094324 | 1879 | -15.9044556541 | 0.0000797733 | 0.35993090 | 3.5767351e-4 |
3.80 | 103059 | -17.2636697373 | 0.0002950991 | 1 | -0.5000085861 | 0.0000085475 | 1846 | -15.9046408769 | 0.0000732723 | 0.35901169 | 3.0429990e-4 |
5.70 | 102599 | -17.2631675892 | 0.0003358884 | 1 | -0.5000055184 | 0.0000147803 | 1944 | -15.9042738928 | 0.0000731262 | 0.35888266 | 3.4439131e-4 |
8.50 | 101803 | -17.2632963114 | 0.0003799317 | 1 | -0.5000010336 | 0.0000123807 | 1943 | -15.9044520693 | 0.0000761691 | 0.35884217 | 3.8788709e-4 |
inf | 200521 | -17.2638832283 | 0.0002702253 | 1 | -0.4999916320 | 0.0000135918 | 15699 | -15.9039263267 | 0.0000874602 | 0.35997364 | 2.8467609e-4 |
1.4.5 ECMD
H2O | H | O | |||||
---|---|---|---|---|---|---|---|
\(\mu\) | Ndet | E(CIPSI) | Ndet | E(CIPSI) | Ndet | E(CIPSI) | Eatomization |
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 |
1.4.6 Analyzis of coefficients
1.5 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
1.5.1 HF energy:
H2O | -16.95323238971265 |
H | -0.4999159485752356 |
O | -15.70838239857190 |
1.5.2 CCSD(T) dissociation energy: ??? au
1.5.3 CIPSI with natural orbitals
H2O | H | O | ||||||||
---|---|---|---|---|---|---|---|---|---|---|
\(\mu\) | Ndet | E(CIPSI) | Ndet | E(CIPSI) | Ndet | E(CIPSI) | Eatomization | |||
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 |
2 C2
Data taken from 10.1021/ct300504f Reference atomization energy : 146.9(5) kcal/mol = 0.2341(8) au
2.1 XYZ file
Same Geometry as in 10.1021/ct300504f
2 C2 C 0. 0. -0.62125 C 0. 0. 0.62125
Nuclear repulsion energy : 6.814354426334003
2.2 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
2.2.1 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
C2 C \(\mu\) Ndet E(CIPSI) Ndet E(CIPSI) Eatomization 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 - QMC
C2 C \(\mu\) Ndet E(DMC) Error Ndet E(DMC) Error Eatomization 1.e-6 NA NA NA 22 -5.4167052434 0.0000222156 -10.833410 - NA sqrt(9.8706577e-10 + NA2) 0.20 NA NA NA 9 -5.4165906853 0.0000221124 -10.833181 - NA sqrt(9.7791647e-10 + NA2) 0.30 NA NA NA 21 -5.4188382207 0.0000229444 -10.837676 - NA sqrt(1.0528910e-9 + NA2) 0.50 NA NA NA 135 -5.4223620093 0.0000352887 -10.844724 - NA sqrt(2.4905847e-9 + NA2) 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 - Analyzis of coefficients
2.2.2 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) Eatomization 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
2.2.3 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:
2.3 G2, \(\mu=1/2\)
2.3.1 FCI avec extrapolation
2.3.2 FCI avec mu=0.5, mu=1.0
3 G2
Determinant localization approximation J. Chem. Phys. 151, 134105 (2019); https://doi.org/10.1063/1.5119729
3.1 pVDZ, BFD
NaCl and BeH removed because of pseudopotential instabilities in QMC
3.1.1 CCSD(T)/cc-pVDZ : 22.89
3.1.2 TODO CCSD(T)/VDZ-BFD :
3.1.3 PBE0/VDZ-BFD : 11.38
3.1.4 DONE \(\mu=0\)
- CIPSI
- Table
ecal aecal aenr aediff 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 CH21A1 -6.693763 0.283774 0.288900 -3.216921 CH23B1 -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 SiH21A1 -4.991820 0.234201 0.243000 -5.521651 SiH23B1 -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 10.079327109090906 - MAD = 10.08
- Table
- 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 CH21A1 -6.702902 0.000274 0.286291 0.000314 0.288900 -1.637004 0.197212 CH23B1 -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 SiH21A1 -4.999943 0.000386 0.241246 0.000417 0.243000 -1.100808 0.261969 SiH23B1 -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
- Figure
- Table
3.1.5 DONE \(\mu=1/4\)
- CIPSI
- Table
ecal aecal aenr aediff 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 CH21A1 -6.693768 0.277799 0.288900 -6.966033 CH23B1 -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 SiH21A1 -4.987179 0.229613 0.243000 -8.400549 SiH23B1 -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
- Table
- 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 CH21A1 -6.705096 0.000214 0.286988 0.000252 0.288900 -1.200013 0.158314 CH23B1 -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 SiH21A1 -5.002280 0.000298 0.242422 0.000316 0.243000 -0.362891 0.198585 SiH23B1 -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
- Figure
- Table
3.1.6 DONE \(\mu=1/2\)
- CIPSI
- Table
ecal aecal aenr aediff 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 CH21A1 -6.698845 0.270049 0.288900 -11.829303 CH23B1 -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 SiH21A1 -4.985178 0.225004 0.243000 -11.292633 SiH23B1 -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
- Figure
- Table
- 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 CH21A1 -6.711544 0.000153 0.289206 0.000166 0.288900 0.191740 0.103885 CH23B1 -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 SiH21A1 -5.005431 0.000169 0.242591 0.000180 0.243000 -0.256638 0.113068 SiH23B1 -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
- Figure
- Table
- 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 CH21A1 -6.711440 0.000139 0.289004 0.000157 0.288900 0.064962 0.098268 CH23B1 -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 SiH21A1 -5.005695 0.000197 0.242843 0.000202 0.243000 -0.098230 0.127067 SiH23B1 -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
- Figure
- Table
3.1.7 TODO \(\mu=1\)
- CIPSI
- Table
ecal aecal aenr aediff 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 -1.556311 0.057785 0.079400 -13.563652 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 CH21A1 -6.693312 0.271476 0.288900 -10.933550 CH23B1 -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 SiH21A1 -4.979344 0.225265 0.243000 -11.129170 SiH23B1 -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
- Table
- 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 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 CH21A1 -6.716232 0.000080 0.286648 0.000095 0.288900 -1.413201 0.059843 CH23B1 -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 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 SiH21A1 -5.006307 0.000137 0.241547 0.000147 0.243000 -0.912005 0.091954 SiH23B1 -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 5.38 0.17 - MAD = 5.40 +/- 0.16
- Figure
- Table
3.2 pVTZ, BFD
BeH removed because of pseudopotential instabilities in QMC
3.2.1 CCSD(T)/cc-pVTZ : 8.09
3.2.2 TODO CCSD(T)/VTZ-BFD :
3.2.3 PBE0/VTZ-BFD : 6.44
3.2.4 TODO \(\mu=0\)
3.2.5 DONE \(\mu=1/4\)
- CIPSI
- Table
ecal aecal aenr aediff 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 CH21A1 -6.698159 0.281577 0.288900 -4.595339 CH23B1 -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 SiH21A1 -4.994242 0.235923 0.243000 -4.441145 SiH23B1 -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
- Figure
- Table
- QMC with Jastrow
- Table
Total E Delta E Reference Error Hartree Hartree Hartree kcal/mol Be -1.001590 0.000043 0.000000 0.000061 0.000000 0.037971 C -5.417927 0.000054 0.000000 0.000077 0.000000 0.048005 Cl -14.944713 0.000094 0.000000 0.000132 0.000000 0.083062 F -24.189771 0.000124 0.000000 0.000175 0.000000 0.109671 H -0.500003 0.000003 0.000000 0.000005 0.000000 0.002880 Li -0.196326 0.000001 0.000000 0.000002 0.000000 0.001228 N -9.789147 0.000096 0.000000 0.000136 0.000000 0.085566 Na -0.182144 0.000002 0.000000 0.000002 0.000000 0.001489 O -15.892839 0.000100 0.000000 0.000141 0.000000 0.088594 P -6.464868 0.000110 0.000000 0.000155 0.000000 0.097465 S -10.111848 0.000104 0.000000 0.000147 0.000000 0.091983 Si -3.760170 0.000093 0.000000 0.000131 0.000000 0.082432 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 CH21A1 -6.707438 0.000168 0.289504 0.000177 0.288900 0.379233 0.110949 CH23B1 -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 SiH21A1 -5.004371 0.000299 0.244195 0.000313 0.243000 0.750010 0.196653 SiH23B1 -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 2.87 0.71 - MAD = 2.87 +/- 0.71
- Figure
- Table
3.2.6 DONE \(\mu=1/2\)
- CIPSI
- Table
ecal aecal aenr aediff 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 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 CH21A1 -6.704228 0.273349 0.288900 -9.758615 CH23B1 -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 SiH21A1 -4.996287 0.232093 0.243000 -6.844398 SiH23B1 -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 6.866460592592592 - MAD = 6.87
- Figure
- Table
- 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 CH21A1 -6.712542 0.000231 0.289567 0.000239 0.288900 0.418832 0.149699 CH23B1 -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 SiH21A1 -5.008728 0.000218 0.244743 0.000224 0.243000 1.093599 0.140808 SiH23B1 -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
- Figure
- Table
- 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 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 CH21A1 -6.712121 0.000156 0.288850 0.000160 0.288900 -0.031542 0.100246 CH23B1 -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 SiH21A1 -5.008642 0.000074 0.244769 0.000083 0.243000 1.109872 0.051919 SiH23B1 -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 2.49 0.17 - MAD = 2.49 +/- 0.17
- Figure
- Table
3.3 pVQZ, BFD
3.3.1 CCSD(T)/cc-pVTZ : 7.99
3.3.2 TODO \(\mu=1/2\)
- DONE CIPSI
- Table
ecal aecal aenr aediff 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 CH21A1 -6.706420 0.272842 0.288900 -10.076400 CH23B1 -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 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 SiH21A1 -4.998740 0.231756 0.243000 -7.055508 SiH23B1 -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 5.92 - MAD = 5.92
- Figure
- Table
- TODO QMC
3.3.3 TODO \(\mu=1/4\)
3.3.4 TODO \(\mu=0\)
3.4 cc-pVDZ, ccECP
Variance is much higher than BFD
3.4.1 ExFCI : 16.75
3.4.3 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 |
4 RUNNING
- TODO : mu=1 TZ CIPSI C2H6, Si2H6, H3CSH
- QZ 342441 rome Si2.sub scemama R 3:26 1 irene4046
5 TODO More calculations [0/10]
[ ]
ECMD des differents calculs RS-CIPSI[ ]
DMC DZ FCI[ ]
DMC DZ Hartree-Fock[ ]
DMC TZ FCI (tres cher…)[ ]
DMC TZ mu=1.e-6[ ]
DMC TZ Hartree-Fock