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63c712a7cd
RSDFT-CIPSI-QMC/Data/RSDFT-CIPSI.org
Anthony Scemama 63c712a7cd Data QMC
2020-04-27 19:27:09 +02:00

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RSDFT-CIPSI

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

H2O

Reference atomization energy : 0.371900 au

XYZ file

Same Geometry as in doi:10.1063/1.4947093

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

Nuclear repulsion energy : 6.983610526929691

Pseudopotential 

H GEN 0 0
3
1.00000000 1 4.47692410
4.47692410 3 2.97636451
-4.32112340 2 3.01841596

O GEN 2 1
3
6.00000000 1 9.29793903
55.78763416 3 8.86492204
-38.81978498 2 8.62925665
1
38.41914135 2 8.71924452

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

HF energy:
H2O -16.94804007785208
H -0.4990452313322324
O -15.70594174131179
CCSD(T) dissociation energy: 0.333219 au
CIPSI with natural orbitals

#+NAME:h2o-dz-bfd

H2O H O
$\mu$ Ndet E(CIPSI) Ndet E(CIPSI) Ndet E(CIPSI) E_atomization
1.e-6 11 -17.2464827355670 1 -0.497462910963732 32 -15.8926592152696 0.35889770
0.20 23 -17.2454472136151 1 -0.497675271883671 18 -15.8906553675359 0.35944130
0.30 53 -17.2531752249923 1 -0.500020054995876 22 -15.8991860505193 0.35394906
0.50 1442 -17.2627954176401 1 -0.502301769176686 95 -15.9113115088349 0.34688037
0.75 3213 -17.2608600031439 1 -0.501902392897537 431 -15.9125649495245 0.34449027
1.00 6743 -17.2526327790576 1 -0.500915129067989 571 -15.9054097072708 0.34539281
1.75 54540 -17.2227612803246 1 -0.499556360741909 1064 -15.8778827081260 0.34576585
2.50 51691 -17.2017620477491 1 -0.499220775536428 1879 -15.8599672611832 0.34335324
3.80 103059 -17.1841520428494 1 -0.499087178764149 1846 -15.8450343476922 0.34094334
5.70 102599 -17.1743644569390 1 -0.499054690526038 1944 -15.8372541996167 0.33900088
8.50 101803 -17.1692969615481 1 -0.499047296040090 1943 -15.8333886253435 0.33781374
$\intfy$ 200521 -17.1644196532044 1 -0.49904523 15699 -15.8300247094224 0.33630448
ExFCI NA -17.164669 1 -0.49904523 NA -15.83002472 0.33655382 
  reset
  set log x
  set grid
  set xrange [0.01:100]
  set xtics 0.1
  plot data u 1:8 w lp notitle

/scemama/RSDFT-CIPSI-QMC/media/commit/63c712a7cdf6d4eb584a7914707cf27316ee1c08/Data/h2o-dz-bfd.png

QMC

#+NAME:h2o-dz-bfd-qmc

H2O H O
$\mu$ Ndet E(DMC) Error Ndet E(DMC) Error Ndet E(DMC) Error E_atomization
1.e-6 11 -17.2535927658 0.0000616883 1 -0.5000010174 0.0000172350 32 -15.8925264785 0.0000403682 0.36106425 7.7647462e-5
0.20 23 -17.2537299553 0.0000673868 1 -0.5000031727 0.0000098305 18 -15.8924339913 0.0000430385 0.36128962 8.1157691e-5
0.30 53 -17.2534524288 0.0001389013 1 -0.5000014039 0.0000201664 22 -15.8923555444 0.0000469813 0.36109408 1.4937932e-4
0.50 1442 -17.2539120512 0.0001475010 1 -0.4999990746 0.0000135287 95 -15.8932841728 0.0000500649 0.36062973 1.5693658e-4
0.75 3213 -17.2551351593 0.0001757492 1 -0.4999704651 0.0000123770 431 -15.8944755650 0.0000643664 0.36071866 1.8798190e-4
1.00 6743 -17.2566320269 0.0001881680 1 -0.4999828909 0.0000123869 571 -15.8966490353 0.0000779053 0.36001721 2.0440964e-4
1.75 54540 -17.2595366309 0.0003193539 1 -0.4999832501 0.0000118522 1064 -15.9005460240 0.0000744481 0.35902411 3.2834491e-4
2.50 51691 -17.2593693798 0.0002564347 1 -0.5000182128 0.0000122194 1879 -15.9014139890 0.0000803966 0.35791897 2.6929723e-4
3.80 103059 -17.2586706893 0.0002222800 1 -0.4999868144 0.0000178879 1846 -15.9012320417 0.0000671972 0.35746502 2.3358899e-4
5.70 102599 -17.2577349871 0.0002927319 1 -0.5000137286 0.0000197492 1944 -15.9008305913 0.0000792190 0.35687694 3.0454503e-4
8.50 101803 -17.2572986405 0.0002283964 1 -0.4999852648 0.0000097121 1943 -15.9006922550 0.0000730561 0.35663586 2.4018901e-4
inf 200521 -17.2567650693 0.0005779960 1 -0.5000103856 0.0000211133 15699 -15.9005181702 0.0000914524 0.35622613 5.8594749e-4 
 reset
 set grid
 set xrange [0.05:4]
 set xtics 0.5
 set xlabel "1/$\mu$"
 set ylabel "E(DMC)"
 plot data u (1./$1):3:4 w error notitle , data u (1./$1):3 sm cs notitle, \
 data u (1./$1):($9+2.*$6-0.36):(sqrt($10**2+4.*$7**2)) w error notitle , data u (1./$1):($9+2.*$6-0.36) sm cs notitle

/scemama/RSDFT-CIPSI-QMC/media/commit/63c712a7cdf6d4eb584a7914707cf27316ee1c08/Data/h2o-dz-bfd-qmc.png

ECMD

#+NAME:h2o-dz-bfd-ecmd

H2O H O
$\mu$ Ndet E(CIPSI) Ndet E(CIPSI) Ndet E(CIPSI) E_atomization
1.e-6 11 -16.9448707424 1 -0.49904523 32 -15.7028012993 0.24397898
0.20 23 -17.2242666759 1 -0.49904523 18 -15.8913535806 0.33482264
0.30 53 -17.2213647451 1 -0.49904523 22 -15.8860197374 0.33725455
0.50 1442 -17.2460034776 1 -0.49904523 95 -15.8897226418 0.35819038
0.75 3213 -17.2538396234 1 -0.49904523 431 -15.8911624468 0.36458672
1.00 6743 -17.2445547711 1 -0.49904523 571 -15.8836840393 0.36278027
1.75 54540 -17.2028094097 1 -0.49904523 1064 -15.8550921703 0.34962678
2.50 51691 -17.1821264648 1 -0.49904523 1879 -15.8417340743 0.34230193
3.80 103059 -17.1707019945 1 -0.49904523 1846 -15.8339576594 0.33865388
5.70 102599 -17.1663719591 1 -0.49904523 1944 -15.8311365603 0.33714494
8.50 101803 -17.1648836325 1 -0.49904523 1943 -15.8300240953 0.33676908
$\intfy$ 200521 -17.1644196534 1 -0.49904523 15699 -15.8301288718 0.33620032
ExFCI NA -17.164669 1 -0.49904523 NA -15.83002472 0.33655382 
 reset
 set grid
 set xrange [0.05:4]
 set xtics 0.5
 set xlabel "1/$\mu$"
 set ylabel "E(ECMD)"
 plot data u (1./$1):3 w p notitle , data u (1./$1):3 sm cs notitle, \
 data u (1./$1):($7+2.*$5-0.36) w p notitle , data u (1./$1):($7+2.*$5-0.36) sm cs notitle

/scemama/RSDFT-CIPSI-QMC/media/commit/63c712a7cdf6d4eb584a7914707cf27316ee1c08/Data/h2o-dz-bfd-ecmd.png

cc-pVTZ-BFD 

HYDROGEN
S 9
  1 0.013000      0.000706
  2 0.029900      -0.002119
  3 0.068770      0.057693
  4 0.158170      0.230695
  5 0.363792      0.277612
  6 0.836721      0.169833
  7 1.924458      0.097443
  8 4.426254      0.029966
  9 10.180385      -0.000452
S 1
  1 0.170654      1.000000
P 9
  1 0.003000      0.001242
  2 0.007800      -0.000913
  3 0.020281      -0.000054
  4 0.052730      -0.000238
  5 0.137097      -0.011530
  6 0.356451      -0.018235
  7 0.926774      -0.013929
  8 2.409612      -0.009395
  9 6.264991      -0.000347
P 1
  1 0.495357      1.000000
D 1
  1 0.955745      1.000000 

OXYGEN
S 9
  1 0.125346      0.055741
  2 0.268022      0.304848
  3 0.573098      0.453752
  4 1.225429      0.295926
  5 2.620277      0.019567
  6 5.602818      -0.128627
  7 11.980245      0.012024
  8 25.616801      0.000407
  9 54.775216      -0.000076
S 1
  1 1.686633      1.000000
S 1
  1 0.237997      1.000000
P 9
  1 0.083598      0.044958
  2 0.167017      0.150175
  3 0.333673      0.255999
  4 0.666627      0.281879
  5 1.331816      0.242835
  6 2.660761      0.161134
  7 5.315785      0.082308
  8 10.620108      0.039899
  9 21.217318      0.004679
P 1
  1 0.184696      1.000000
P 1
  1 0.600621      1.000000
D 1
  1 0.669340      1.000000
D 1
  1 2.404278      1.000000
F 1
  1 1.423104      1.000000

62 AOs, 55 MOs

HF energy:
H2O -16.95323238971265
H -0.4990429174703885
O -15.70800126366209
CCSD(T) dissociation energy: 0.359559 au
CIPSI with natural orbitals
H2O H O
$\mu$ Ndet E(CIPSI) Ndet E(CIPSI) Ndet E(CIPSI) E_atomization
1.e-6 23 -17.2523870798208 1 -0.497455949623173 56 -15.8943418199011 0.36313336
0.20 23 -17.2517850749956 1 -0.497667829593971 44 -15.8925846521328 0.36386476
0.30 219 -17.2602989385967 1 -0.500012863167701 44 -15.9011337704962 0.35913944
0.50 1699 -17.2712812851578 1 -0.502296128041502 387 -15.9149780380730 0.35171099
0.75 13362 -17.2742507881653 1 -0.501898409513286 1133 -15.9199259292212 0.35052804
1.00 25673 -17.2705814448750 1 -0.500911996264451 2291 -15.9169272791252 0.35183017
1.75 207475 -17.2550176120029 1 -0.499553910797633 9594 -15.9020240076499 0.35388578
2.50 858123 -17.2461435031256 1 -0.499218425280479 21911 -15.8938546433323 0.35385201
3.80 1621513 -17.2393621693893 1 -0.499084857864629 18329 -15.8877260665965 0.35346639
5.70 1629655 -17.2358436456985 1 -0.499052375301986 21941 -15.8850092841849 0.35272961
8.50 1643301 -17.2339427191574 1 -0.499044981913016 42217 -15.8838759830564 0.35197677
$\intfy$ 1631982 -17.2316182510754 1 -0.499042917477163 282793 -15.8825637842011 0.35096863
ExFCI -17.23217115 -0.499042917477163 -15.88257866 0.35150666 
  reset
  set log x
  set grid
  set xrange [0.01:100]
  set xtics 0.1
  plot data u 1:8 w lp notitle

/scemama/RSDFT-CIPSI-QMC/media/commit/63c712a7cdf6d4eb584a7914707cf27316ee1c08/Data/h2o-tz-bfd.png

ECMD

#+NAME:h2o-tz-bfd-ecmd

H2O H O
$\mu$ Ndet E(CIPSI) Ndet E(CIPSI) Ndet E(CIPSI) E_atomization
1.e-6 23 -16.9474227226 1 -0.4990429175 56 -15.7018131902 0.24752370
0.20 23 -17.2261065833 1 -0.4990429175 44 -15.8890274854 0.33899326
0.30 219 -17.2347208976 1 -0.4990429175 44 -15.8852236174 0.35141145
0.50 1699 -17.2565233809 1 -0.4990429175 387 -15.8977227918 0.36071475
0.75 13362 -17.2763408603 1 -0.4990429175 1133 -15.9062325977 0.37202243
1.00 25673 -17.2765522162 1 -0.4990429175 2291 -15.9076662553 0.37080013
1.75 207475 -17.2553166617 1 -0.4990429175 9594 -15.8963737107 0.36085712
2.50 858123 -17.2436535008 1 -0.4990429175 21911 -15.8895990392 0.35596863
3.80 1621513 -17.2363656023 1 -0.4990429175 18329 -15.8850079618 0.35327181
5.70 1629655 -17.2333460576 1 -0.4990429175 21941 -15.8832438185 0.35201640
8.50 1643301 -17.2322131312 1 -0.4990429175 42217 -15.8827440572 0.35138324
$\intfy$ 1631982 -17.2316182511 1 -0.4990429175 282793 -15.8825637842 0.35096863
ExFCI -17.23217115 -0.4990429175 -15.88257866 0.35150666 
 reset
 set grid
 set xrange [0.05:4]
 set xtics 0.5
 set xlabel "1/$\mu$"
 set ylabel "E(ECMD)"
 plot data u (1./$1):3 w p notitle , data u (1./$1):3 sm cs notitle, \
 data u (1./$1):($7+2.*$5-0.36) w p notitle , data u (1./$1):($7+2.*$5-0.36) sm cs notitle

/scemama/RSDFT-CIPSI-QMC/media/commit/63c712a7cdf6d4eb584a7914707cf27316ee1c08/Data/h2o-tz-bfd-ecmd.png

cc-pVQZ-BFD 

HYDROGEN
S 9
  1 0.013000      0.000706
  2 0.029900      -0.002119
  3 0.068770      0.057693
  4 0.158170      0.230695
  5 0.363792      0.277612
  6 0.836721      0.169833
  7 1.924458      0.097443
  8 4.426254      0.029966
  9 10.180385      -0.000452
S 1
  1 0.120599      1.000000
S 1
  1 0.404783      1.000000
S 1
  1 0.715129      1.000000
P 9
  1 0.003000      0.001242
  2 0.007800      -0.000913
  3 0.020281      -0.000054
  4 0.052730      -0.000238
  5 0.137097      -0.011530
  6 0.356451      -0.018235
  7 0.926774      -0.013929
  8 2.409612      -0.009395
  9 6.264991      -0.000347
P 1
  1 0.774536      1.000000
P 1
  1 0.263038      1.000000
D 1
  1 2.315883      1.000000
D 1
  1 0.636656      1.000000
F 1
  1 1.130819      1.000000

OXYGEN
S 9
  1 0.125346      0.055741
  2 0.268022      0.304848
  3 0.573098      0.453752
  4 1.225429      0.295926
  5 2.620277      0.019567
  6 5.602818      -0.128627
  7 11.980245      0.012024
  8 25.616801      0.000407
  9 54.775216      -0.000076
S 1
  1 0.224380      1.000000
S 1
  1 0.843157      1.000000
S 1
  1 1.351771      1.000000
P 9
  1 0.083598      0.044958
  2 0.167017      0.150175
  3 0.333673      0.255999
  4 0.666627      0.281879
  5 1.331816      0.242835
  6 2.660761      0.161134
  7 5.315785      0.082308
  8 10.620108      0.039899
  9 21.217318      0.004679
P 1
  1 0.148562      1.000000
P 1
  1 0.452364      1.000000
P 1
  1 1.106737      1.000000
D 1
  1 0.455711      1.000000
D 1
  1 1.344331      1.000000
D 1
  1 4.008867      1.000000
F 1
  1 0.876289      1.000000
F 1
  1 2.763115      1.000000
G 1
  1 1.759081      1.000000

139 AOs, 114 MOs

HF energy:
H2O -16.95323238971265
H -0.4999159485752356
O -15.70838239857190
CCSD(T) dissociation energy: ??? au
CIPSI with natural orbitals

#+NAME:h2o-qz-bfd

H2O H O
$\mu$ Ndet E(CIPSI) Ndet E(CIPSI) Ndet E(CIPSI) E_atomization
1.e-6 1 -0.498770397586525 41 -15.8945440099478 -16.892085
0.20 1 -0.498943556678728 39 -15.8927491298105 -16.890636
0.30 1 -0.501238867081562 88 -15.9015447645282 -16.904022
0.50 1 -0.503289490954576 369 -15.9156299499914 -16.922209
0.75 1 -0.502729685060127 2152 -15.9216014051348 -16.927061
1.00 1 -0.501722057158799 4324 -15.9193017992612 -16.922746
1.75 1 -0.500400995599045 14431 -15.9068519442068 -16.907654
2.50 1 -0.500081369220756 30186 -15.9011704544825 -16.901333
3.80 1 -0.499955311987831 94180 -15.8985952759131 -16.898506
5.70 6849236 -17.2565805594566 1 -0.499924811823201 101131 -15.8978811997698 0.35884599
8.50 6501453 -17.2563271562921 1 -0.499917882290281 94108 -15.8976152329438 0.35887616
$\intfy$ 6555322 -17.2555127230293 1 -0.499915948575730 1614219 -15.8976190012628 0.35806182
ExFCI -17.25606450 -0.499915948575730 -15.89763971 0.35859289 
  reset
  set log x
  set grid
  set xrange [0.01:100]
  set xtics 0.1
  plot data u 1:8 w lp notitle

All-electron

C2

Data taken from doi:10.1021/ct300504f Reference atomization energy : 146.9(5) kcal/mol = 0.2341(8) au

XYZ file

Same Geometry as in doi:10.1021/ct300504f

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

Nuclear repulsion energy : 6.814354426334003

Pseudopotential 

C GEN 2 1
3
4.00000000 1 8.35973821
33.43895285 3 4.48361888
-19.17537323 2 3.93831258
1
22.55164191 2 5.02991637

cc-pVDZ-BFD 

CARBON
S 9
1 0.051344      0.013991
2 0.102619      0.169852
3 0.205100      0.397529
4 0.409924      0.380369
5 0.819297      0.180113
6 1.637494      -0.033512
7 3.272791      -0.121499
8 6.541187      0.015176
9 13.073594      -0.000705
S 1
1 0.127852      1.000000
P 9
1 0.029281      0.001787
2 0.058547      0.050426
3 0.117063      0.191634
4 0.234064      0.302667
5 0.468003      0.289868
6 0.935757      0.210979
7 1.871016      0.112024
8 3.741035      0.054425
9 7.480076      0.021931
P 1
1 0.149161      1.000000
D 1
1 0.561160      1.000000

28 AOs, 26 MOs

HF energy:
C2 -10.67893455005543
C -5.328989707682060
i-FCIQMC dissociation energy: 129.95(8) kcal/mol = 0.2071(1) au
CIPSI with natural orbitals

#+NAME:c2-dz-bfd

C2 C
$\mu$ Ndet E(CIPSI) Ndet E(CIPSI) E_atomization
1.e-6 22 -5.41505706988073 -10.830114
0.20 9 -5.41545184840256 -10.830904
0.30 21 -5.42042892115798 -10.840858
0.50 135 -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
$\intfy$ 722672 -11.0229208360228 498 -5.40958049910186 0.20375984
ExFCI NA -11.02347855 -5.40960365 0.20427125 
  reset
  set log x
  set grid
  set xrange [0.01:100]
  set xtics 0.1
  plot data u 1:8 w lp notitle

/scemama/RSDFT-CIPSI-QMC/media/commit/63c712a7cdf6d4eb584a7914707cf27316ee1c08/Data/c2-dz-bfd.png

cc-pVTZ-BFD 

CARBON
S 9
1 0.051344      0.013991
2 0.102619      0.169852
3 0.205100      0.397529
4 0.409924      0.380369
5 0.819297      0.180113
6 1.637494      -0.033512
7 3.272791      -0.121499
8 6.541187      0.015176
9 13.073594      -0.000705
S 1
1 0.921552      1.000000
S 1
1 0.132800      1.000000
P 9
1 0.029281      0.001787
2 0.058547      0.050426
3 0.117063      0.191634
4 0.234064      0.302667
5 0.468003      0.289868
6 0.935757      0.210979
7 1.871016      0.112024
8 3.741035      0.054425
9 7.480076      0.021931
P 1
1 0.126772      1.000000
P 1
1 0.376742      1.000000
D 1
1 0.329486      1.000000
D 1
1 1.141611      1.000000
F 1
1 0.773485      1.000000

68 AOs, __ MOs

HF energy:
C2
C
i-FCIQMC dissociation energy: 139.69(8) kcal/mol = 0.2226(1) au
CIPSI with natural orbitals
C2 C
$\mu$ Ndet E(CIPSI) Ndet E(CIPSI) E_atomization
1.e-6 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.
$\intfy$ 722672 0.
ExFCI NA -11.02343265 -5.40960365 0.20422535 
  reset
  set log x
  set grid
  set xrange [0.01:100]
  set xtics 0.1
  plot data u 1:8 w lp notitle

/scemama/RSDFT-CIPSI-QMC/media/commit/63c712a7cdf6d4eb584a7914707cf27316ee1c08/Data/c2-tz-bfd.png

cc-pVQZ-BFD 

CARBON
S 9
1 0.051344      0.013991
2 0.102619      0.169852
3 0.205100      0.397529
4 0.409924      0.380369
5 0.819297      0.180113
6 1.637494      -0.033512
7 3.272791      -0.121499
8 6.541187      0.015176
9 13.073594      -0.000705
S 1
1 0.109576      1.000000
S 1
1 0.846879      1.000000
S 1
1 0.269659      1.000000
P 9
1 0.029281      0.001787
2 0.058547      0.050426
3 0.117063      0.191634
4 0.234064      0.302667
5 0.468003      0.289868
6 0.935757      0.210979
7 1.871016      0.112024
8 3.741035      0.054425
9 7.480076      0.021931
P 1
1 0.105389      1.000000
P 1
1 0.313254      1.000000
P 1
1 0.804681      1.000000
D 1
1 0.240171      1.000000
D 1
1 0.684884      1.000000
D 1
1 2.013760      1.000000
F 1
1 0.457302      1.000000
F 1
1 1.324930      1.000000
G 1
1 1.034180      1.000000

138 AOs, _ MOs HF energy:

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

#+NAME:c2-qz-bfd

C2 C
$\mu$ Ndet E(CIPSI) Ndet E(CIPSI) E_atomization
1.e-6 0.
0.20 0.
0.30 0.
0.50 0.
0.75 0.
1.00 0.
1.75 0.
2.50 0.
3.80 0.
5.70 0.
8.50 0.
$\intfy$ 722672 0.
ExFCI NA -11.02343265 -5.40960365 0.20422535 
  reset
  set log x
  set grid
  set xrange [0.01:100]
  set xtics 0.1
  plot data u 1:8 w lp notitle

All-electron