RSDFT-CIPSI

1. H₂O
2. C₂
3. G2
4. RUNNING
5. TODO More calculations [0/10]

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
\(\mu\)	N_det	E(CIPSI)	N_det	E(CIPSI)	N_det	E(CIPSI)	E_atomization
1.e-6	11	-17.2464827355670	1	-0.497462910963732	32	-15.8926592152696	0.35889770
0.20	23	-17.2454472136151	1	-0.497675271883671	18	-15.8906553675359	0.35944130
0.30	53	-17.2531752249923	1	-0.500020054995876	22	-15.8991860505193	0.35394906
0.50	1442	-17.2627954176401	1	-0.502301769176686	95	-15.9113115088349	0.34688037
0.75	3213	-17.2608600031439	1	-0.501902392897537	431	-15.9125649495245	0.34449027
1.00	6743	-17.2526327790576	1	-0.500915129067989	571	-15.9054097072708	0.34539281
1.75	54540	-17.2227612803246	1	-0.499556360741909	1064	-15.8778827081260	0.34576585
2.50	51691	-17.2017620477491	1	-0.499220775536428	1879	-15.8599672611832	0.34335324
3.80	103059	-17.1841520428494	1	-0.499087178764149	1846	-15.8450343476922	0.34094334
5.70	102599	-17.1743644569390	1	-0.499054690526038	1944	-15.8372541996167	0.33900088
8.50	101803	-17.1692969615481	1	-0.499047296040090	1943	-15.8333886253435	0.33781374
\(\infty\)	200521	-17.1644196532044	1	-0.49904523	15699	-15.8300247094224	0.33630448
ExFCI	NA	-17.164669	1	-0.49904523	NA	-15.83002472	0.33655382

1.3.4 QMC

	H₂O				H			O
\(\mu\)	N_det	E(DMC)	Error	N_det	E(DMC)	Error	N_det	E(DMC)	Error	E_atomization
1.e-6	11	-17.2535927658	0.0000616883	1	-0.5000010174	0.0000172350	32	-15.8925264785	0.0000403682	0.36106425	7.7647462e-5
0.20	23	-17.2537299553	0.0000673868	1	-0.5000031727	0.0000098305	18	-15.8924339913	0.0000430385	0.36128962	8.1157691e-5
0.30	53	-17.2534524288	0.0001389013	1	-0.5000014039	0.0000201664	22	-15.8923555444	0.0000469813	0.36109408	1.4937932e-4
0.50	1442	-17.2539120512	0.0001475010	1	-0.4999990746	0.0000135287	95	-15.8932841728	0.0000500649	0.36062973	1.5693658e-4
0.75	3213	-17.2551351593	0.0001757492	1	-0.4999704651	0.0000123770	431	-15.8944755650	0.0000643664	0.36071866	1.8798190e-4
1.00	6743	-17.2566320269	0.0001881680	1	-0.4999828909	0.0000123869	571	-15.8966490353	0.0000779053	0.36001721	2.0440964e-4
1.75	54540	-17.2595366309	0.0003193539	1	-0.4999832501	0.0000118522	1064	-15.9005460240	0.0000744481	0.35902411	3.2834491e-4
2.50	51691	-17.2593693798	0.0002564347	1	-0.5000182128	0.0000122194	1879	-15.9014139890	0.0000803966	0.35791897	2.6929723e-4
3.80	103059	-17.2586706893	0.0002222800	1	-0.4999868144	0.0000178879	1846	-15.9012320417	0.0000671972	0.35746502	2.3358899e-4
5.70	102599	-17.2577349871	0.0002927319	1	-0.5000137286	0.0000197492	1944	-15.9008305913	0.0000792190	0.35687694	3.0454503e-4
8.50	101803	-17.2572986405	0.0002283964	1	-0.4999852648	0.0000097121	1943	-15.9006922550	0.0000730561	0.35663586	2.4018901e-4
inf	200521	-17.2567650693	0.0005779960	1	-0.5000103856	0.0000211133	15699	-15.9005181702	0.0000914524	0.35622613	5.8594749e-4

1.3.5 ECMD

	H₂O		H		O
\(\mu\)	N_det	E(CIPSI)	N_det	E(CIPSI)	N_det	E(CIPSI)	E_atomization
1.e-6	11	-16.9448707424	1	-0.49904523	32	-15.7028012993	0.24397898
0.20	23	-17.2242666759	1	-0.49904523	18	-15.8913535806	0.33482264
0.30	53	-17.2213647451	1	-0.49904523	22	-15.8860197374	0.33725455
0.50	1442	-17.2460034776	1	-0.49904523	95	-15.8897226418	0.35819038
0.75	3213	-17.2538396234	1	-0.49904523	431	-15.8911624468	0.36458672
1.00	6743	-17.2445547711	1	-0.49904523	571	-15.8836840393	0.36278027
1.75	54540	-17.2028094097	1	-0.49904523	1064	-15.8550921703	0.34962678
2.50	51691	-17.1821264648	1	-0.49904523	1879	-15.8417340743	0.34230193
3.80	103059	-17.1707019945	1	-0.49904523	1846	-15.8339576594	0.33865388
5.70	102599	-17.1663719591	1	-0.49904523	1944	-15.8311365603	0.33714494
8.50	101803	-17.1648836325	1	-0.49904523	1943	-15.8300240953	0.33676908
\(\infty\)	200521	-17.1644196534	1	-0.49904523	15699	-15.8301288718	0.33620032
ExFCI	NA	-17.164669	1	-0.49904523	NA	-15.83002472	0.33655382

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
\(\mu\)	N_det	E(CIPSI)	N_det	E(CIPSI)	N_det	E(CIPSI)	E_atomization
1.e-6	23	-17.2523870798208	1	-0.497455949623173	56	-15.8943418199011	0.36313336
0.20	23	-17.2517850749956	1	-0.497667829593971	44	-15.8925846521328	0.36386476
0.30	219	-17.2602989385967	1	-0.500012863167701	44	-15.9011337704962	0.35913944
0.50	1699	-17.2712812851578	1	-0.502296128041502	387	-15.9149780380730	0.35171099
0.75	13362	-17.2742507881653	1	-0.501898409513286	1133	-15.9199259292212	0.35052804
1.00	25673	-17.2705814448750	1	-0.500911996264451	2291	-15.9169272791252	0.35183017
1.75	207475	-17.2550176120029	1	-0.499553910797633	9594	-15.9020240076499	0.35388578
2.50	858123	-17.2461435031256	1	-0.499218425280479	21911	-15.8938546433323	0.35385201
3.80	1621513	-17.2393621693893	1	-0.499084857864629	18329	-15.8877260665965	0.35346639
5.70	1629655	-17.2358436456985	1	-0.499052375301986	21941	-15.8850092841849	0.35272961
8.50	1643301	-17.2339427191574	1	-0.499044981913016	42217	-15.8838759830564	0.35197677
\(\infty\)	1631982	-17.2316182510754	1	-0.499042917477163	282793	-15.8825637842011	0.35096863
ExFCI		-17.23217115		-0.499042917477163		-15.88257866	0.35150666

1.4.4 QMC

	H₂O				H			O
\(\mu\)	N_det	E(DMC)	Error	N_det	E(DMC)	Error	N_det	E(DMC)	Error	E_atomization
1.e-6	11	-17.2567442368	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
\(\mu\)	N_det	E(CIPSI)	N_det	E(CIPSI)	N_det	E(CIPSI)	E_atomization
1.e-6	23	-16.9474227226	1	-0.4990429175	56	-15.7018131902	0.24752370
0.20	23	-17.2261065833	1	-0.4990429175	44	-15.8890274854	0.33899326
0.30	219	-17.2347208976	1	-0.4990429175	44	-15.8852236174	0.35141145
0.50	1699	-17.2565233809	1	-0.4990429175	387	-15.8977227918	0.36071475
0.75	13362	-17.2763408603	1	-0.4990429175	1133	-15.9062325977	0.37202243
1.00	25673	-17.2765522162	1	-0.4990429175	2291	-15.9076662553	0.37080013
1.75	207475	-17.2553166617	1	-0.4990429175	9594	-15.8963737107	0.36085712
2.50	858123	-17.2436535008	1	-0.4990429175	21911	-15.8895990392	0.35596863
3.80	1621513	-17.2363656023	1	-0.4990429175	18329	-15.8850079618	0.35327181
5.70	1629655	-17.2333460576	1	-0.4990429175	21941	-15.8832438185	0.35201640
8.50	1643301	-17.2322131312	1	-0.4990429175	42217	-15.8827440572	0.35138324
\(\infty\)	1631982	-17.2316182511	1	-0.4990429175	282793	-15.8825637842	0.35096863
ExFCI		-17.23217115		-0.4990429175		-15.88257866	0.35150666

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
\(\mu\)	N_det	E(CIPSI)	N_det	E(CIPSI)	N_det	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

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
\(\mu\)	N_det	E(CIPSI)	N_det	E(CIPSI)	E_atomization
1.e-6	NA	NA	22	-5.41505706988073	-10.830114
0.20	NA	NA	9	-5.41545184840256	-10.830904
0.30	NA	NA	21	-5.42042892115798	-10.840858
0.50	NA	NA	135	-5.42445651484712	-10.848913
0.75	52960	-11.0308445085580	163	-5.42281416310061	0.18521618
1.00	104403	-11.0323357336759	330	-5.42008673295876	0.19216227
1.75	408078	-11.0314245120875	509	-5.41456475332999	0.20229501
2.50	822205	-11.0291998069478	513	-5.41233203015442	0.20453575
3.80	703001	-11.0267092471890	511	-5.41095120348554	0.20480684
5.70	715415	-11.0251197032813	498	-5.41028104327860	0.20455762
8.50	1421782	-11.0243736638120	498	-5.40994218754541	0.20448929
\(\infty\)	722672	-11.0229208360228	498	-5.40958049910186	0.20375984
ExFCI	NA	-11.02347855		-5.40960365	0.20427125

QMC

	C₂			C
\(\mu\)	N_det	E(DMC)	Error	N_det	E(DMC)	Error	E_atomization
1.e-6	NA	NA	NA	22	-5.4167052434	0.0000222156	-10.833410 - NA	sqrt(9.8706577e-10 + 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
\(\mu\)	N_det	E(CIPSI)	N_det	E(CIPSI)	E_atomization
1.e-6	NA	NA	17	-5.41553696548016	-10.831074 - NA
0.20	NA	NA	17	-5.41613005236001	-10.832260 - NA
0.30	NA	NA	38	-5.42137104699040	-10.842742 - NA
0.50	NA	NA	138	-5.42636764143841	-10.852735 - NA
0.75	NA	NA	270	-5.42679122653394	-10.853582 - NA
1.00	NA	NA	528	-5.42639163352912	-10.852783 - NA
1.75	NA	NA	1077	-5.42634487557905	-10.852690 - NA
2.50	NA	NA	1034	-5.42684001117528	-10.853680 - NA
3.80	NA	NA	2172	-5.42757813990369	-10.855156 - NA
5.70	NA	NA	2160	-5.42782845289081	-10.855657 - NA
8.50	NA	NA	2166	-5.42790762317720	-10.855815 - NA
\(\infty\)	722672	NA	2156	-5.42791084828515	-10.855822 - NA
ExFCI	NA	-11.02343265		-5.42800915	0.16741435

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:

HF energy:

C2

C
CCSD(T) dissociation energy: ??? au

CIPSI with natural orbitals

	C₂		C
\(\mu\)	N_det	E(CIPSI)	N_det	E(CIPSI)	E_atomization
1.e-6					0.
0.20					0.
0.30					0.
0.50					0.
0.75					0.
1.00					0.
1.75					0.
2.50					0.
3.80					0.
5.70					0.
8.50					0.
\(\infty\)	722672				0.
ExFCI	NA	-11.02343265		-5.40960365	0.20422535

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

	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	10.079327109090906

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
Figure

3.1.5 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
Figure

3.1.6 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
Figure

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
Figure

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
Figure

3.1.7 TODO \(\mu=1\)

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	-1.556311	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
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
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
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
						5.38	0.17

MAD = 5.40 +/- 0.16
Figure

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 \(\mu=0\)

CIPSI
1. Table
  
  e_cal ae_cal ae_nr ae_diff
  
  Hartree Hartree Hartree kcal/mol
  
  MAD
2. MAD =
3. Figure
TODO QMC with Jastrow
1. Table
  
  Total E Delta E Reference Error
  
  Hartree Hartree Hartree kcal/mol
  
  2.49 0.17
2. MAD =
3. Figure

	e_cal	ae_cal	ae_nr	ae_diff
			MAD

3.2.5 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
Figure

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
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
						2.87	0.71

MAD = 2.87 +/- 0.71
Figure

3.2.6 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
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	6.866460592592592

MAD = 6.87
Figure

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
Figure

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
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
						2.49	0.17

MAD = 2.49 +/- 0.17
Figure

3.2.7 TODO \(\mu=1\)

CIPSI
1. Table
  
  e_cal ae_cal ae_nr ae_diff
  
  Hartree Hartree Hartree kcal/mol
  
  MAD
2. MAD =
3. Figure
TODO QMC with Jastrow
1. Table
  
  Total E Delta E Reference Error
  
  Hartree Hartree Hartree kcal/mol
  
  2.49 0.17
2. MAD =
3. Figure

	e_cal	ae_cal	ae_nr	ae_diff
			MAD

3.3 pVQZ, BFD

3.3.1 CCSD(T)/cc-pVTZ : 7.99

3.3.2 TODO \(\mu=1/2\)

DONE 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
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
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
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	5.92

MAD = 5.92
Figure

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

3.4.2 \(\mu=1/2\)

CIPSI 8.70
TODO QMC

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

3.5 cc-pVTZ, ccECP

3.5.1 ExFCI : 4.73

3.5.2 \(\mu=1/2\)

TODO CIPSI : RUNNING
TODO QMC

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

C2	-10.67893455005543
C	-5.328989707682060

RSDFT-CIPSI

Table of Contents

1 H2O

1.1 XYZ file

1.2 Pseudopotential

1.3 DONE cc-pVDZ-BFD

1.3.1 HF energy:

1.3.2 CCSD(T) dissociation energy: 0.333219 au

1.3.3 CIPSI with natural orbitals

1.3.4 QMC

1.3.5 ECMD

1.4 DONE cc-pVTZ-BFD

1.4.1 HF energy:

1.4.2 CCSD(T) dissociation energy: 0.359559 au

1.4.3 CIPSI with natural orbitals

1.4.4 QMC

1.4.5 ECMD

1.4.6 Analyzis of coefficients

1.5 TODO cc-pVQZ-BFD

1.5.1 HF energy:

1.5.2 CCSD(T) dissociation energy: ??? au

1.5.3 CIPSI with natural orbitals

2 C2

2.1 XYZ file

2.2 Pseudopotential

2.2.1 cc-pVDZ-BFD

2.2.2 cc-pVTZ-BFD

2.2.3 cc-pVQZ-BFD

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

3.1 pVDZ, BFD

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 \(\mu=0\)

3.1.5 DONE \(\mu=1/4\)

3.1.6 DONE \(\mu=1/2\)

3.1.7 TODO \(\mu=1\)

3.2 pVTZ, BFD

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 \(\mu=1/4\)

3.2.6 DONE \(\mu=1/2\)

3.2.7 TODO \(\mu=1\)

3.3 pVQZ, BFD

3.3.1 CCSD(T)/cc-pVTZ : 7.99

3.3.2 TODO \(\mu=1/2\)

3.3.3 TODO \(\mu=1/4\)

3.3.4 TODO \(\mu=0\)

3.4 cc-pVDZ, ccECP

3.4.1 ExFCI : 16.75

3.4.2 \(\mu=1/2\)

3.4.3 Variances

3.5 cc-pVTZ, ccECP

3.5.1 ExFCI : 4.73

3.5.2 \(\mu=1/2\)

4 RUNNING

5 TODO More calculations [0/10]

1 H₂O

2 C₂

5 TODO More calculations `[0/10]`