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cyclopentadiene

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2487 2020-10-27 09:42:09 +01:00
parent 2c7df8148f
commit 8924440d7f
6 changed files with 9512 additions and 0 deletions
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4
benzene/cc-pvdz/benzene.nofci.out
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@ -4346,3 +4346,7 @@ Iter Energy S^2 Residual
3 -217.4172997704 0.003250 0.484E-05
4 -217.4173099676 0.003263 0.538E-06
5 -217.4173115241 0.003264 0.471E-07
6 -217.4173118269 0.003264 0.962E-08
7 -217.4173118941 0.003264 0.294E-08
8 -217.4173119155 0.003264 0.102E-08
9 -217.4173119231 0.003264 0.414E-09

1840
benzene/cc-pvdz/slurm-485510.out
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3761
benzene/cc-pvtz/slurm-486690.out
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22
cyclopentadiene/cc-pvdz/run_fci.sh Normal file
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@ -0,0 +1,22 @@
#!/bin/bash -x
#SBATCH -N 1 # 1 noeud
#SBATCH -n 1 # 1 processus
#SBATCH -c 36 # 36 coeurs
INPUT=$1
source ~/tmpdir/qp2/quantum_package.rc
set -e
qp set_file $INPUT
qp set determinants n_states 1
qp set determinants read_wf True
qp set determinants s2_eig False
qp set determinants n_det_max 1e7
qp run scf > ${INPUT}.scf.out
qp set_frozen_core > ${INPUT}.fc.out
qp run fci > ${INPUT}.fci.out || :
qp run save_natorb > ${INPUT}.natorb.out
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.nofci.out

59
furan/cc-pvtz/furan.fci.out
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@ -3959,3 +3959,62 @@ Iter Energy S^2 Residual
17 -229.5933701218 0.859E-03 1.0685464998 0.0203076626 17074.8122
18 -229.5934507303 0.815E-03 1.0705627465 0.0202892486 17746.4396
19 -229.5932840914 0.788E-03 1.0695374897 0.0202640200 18712.6468
20 -229.5932906466 0.747E-03 1.0686104196 0.0202780337 19590.7220
21 -229.5933313473 0.711E-03 1.0692448121 0.0202704832 20095.0514
22 -229.5933001372 0.679E-03 1.0689311831 0.0202749835 20619.6167
23 -229.5931242416 0.672E-03 1.0665289578 0.0202600668 21528.9655
24 -229.5932088018 0.649E-03 1.0668713578 0.0202849092 22044.8184
25 -229.5931586606 0.624E-03 1.0665322067 0.0202740697 22990.1332
26 -229.5931175934 0.601E-03 1.0671155763 0.0202525857 23115.6751
27 -229.5932394454 0.634E-03 1.0689023848 0.0202624028 24775.7232
29 -229.5933086500 0.596E-03 1.0696415507 0.0202621848 25530.6900
30 -229.5932509665 0.578E-03 1.0692126787 0.0202529518 26396.7639
31 -229.5931525417 0.568E-03 1.0694655769 0.0202356650 28065.8248
33 -229.5932348753 0.545E-03 1.0710875884 0.0202341503 28338.5474
34 -229.5933015351 0.533E-03 1.0721669289 0.0202377150 29220.4141
35 -229.5932396046 0.521E-03 1.0715757859 0.0202302702 29874.0455
36 -229.5933458582 0.517E-03 1.0718688733 0.0202565256 30526.5732
37 -229.5932715195 0.509E-03 1.0705346768 0.0202537311 31165.1311
38 -229.5932591530 0.495E-03 1.0697965403 0.0202588854 31469.2317
39 -229.5932735079 0.482E-03 1.0708612282 0.0202466888 31992.7927
40 -229.5932741996 0.470E-03 1.0718504739 0.0202368027 32700.3976
41 -229.5932384940 0.477E-03 1.0712892119 0.0202379872 34407.6489
42 -229.5932521431 0.465E-03 1.0707471503 0.0202493857 35221.9961
44 -229.5934238299 0.461E-03 1.0737887140 0.0202498616 35395.4873
45 -229.5935061134 0.458E-03 1.0742087530 0.0202677591 36204.4651
46 -229.5934754588 0.449E-03 1.0738822938 0.0202642360 36348.1552
47 -229.5935689891 0.449E-03 1.0751363843 0.0202763419 37268.2785
48 -229.5934967657 0.446E-03 1.0741682245 0.0202693450 37689.3803
49 -229.5934494894 0.439E-03 1.0740566877 0.0202620957 38247.6826
50 -229.5935383685 0.439E-03 1.0743541491 0.0202809876 38962.6514
51 -229.5936689181 0.430E-03 1.0758683302 0.0202912408 39637.1277
52 -229.5936651619 0.422E-03 1.0762555273 0.0202806287 40453.5838
53 -229.5937823367 0.430E-03 1.0771393575 0.0202977131 42533.1645
56 -229.5938375595 0.419E-03 1.0781148840 0.0203011366 42899.3259
58 -229.5938458357 0.405E-03 1.0776644812 0.0203125614 43115.3431
59 -229.5937628265 0.406E-03 1.0766209167 0.0203073685 43603.1899
60 -229.5937338290 0.401E-03 1.0763526300 0.0203018779 43612.1193
61 -229.5937425884 0.394E-03 1.0765134908 0.0203049493 44187.3798
62 -229.5936827116 0.392E-03 1.0756897108 0.0203008326 45523.6400
64 -229.5936774094 0.380E-03 1.0757839487 0.0202936744 46135.9852
67 -229.5937952411 0.371E-03 1.0782694818 0.0202923302 46419.3838
68 -229.5937298345 0.371E-03 1.0773345047 0.0202879003 47647.0095
70 -229.5936526125 0.384E-03 1.0761619824 0.0202836359 48038.1355
71 -229.5936524857 0.379E-03 1.0760283674 0.0202850315 48581.8775
73 -229.5936672573 0.369E-03 1.0764009058 0.0202839670 49104.3566
74 -229.5936768004 0.364E-03 1.0765657483 0.0202835235 49742.1943
75 -229.5936592364 0.359E-03 1.0760868706 0.0202868173 50344.7923
76 -229.5936784753 0.355E-03 1.0767133529 0.0202861732 50526.7034
77 -229.5936484825 0.352E-03 1.0764606455 0.0202829153 52507.6928
80 -229.5935097029 0.343E-03 1.0746040233 0.0202750371 52866.0719
81 -229.5935229558 0.339E-03 1.0747146999 0.0202757986 53694.7018
82 -229.5934876846 0.337E-03 1.0743928061 0.0202712457 53878.5962
83 -229.5934701273 0.333E-03 1.0744445776 0.0202693815 54071.4966
84 -229.5934679253 0.329E-03 1.0744696850 0.0202689577 54762.6103
85 -229.5933997184 0.332E-03 1.0735472431 0.0202644022 55135.9180
86 -229.5933056777 0.342E-03 1.0727309462 0.0202531494 55866.9198
87 -229.5933552926 0.341E-03 1.0731776168 0.0202617425 56484.9419
88 -229.5933551584 0.337E-03 1.0731534515 0.0202619337 56533.7597
89 -229.5932737492 0.344E-03 1.0723408636 0.0202533844 57863.6245
91 -229.5932937164 0.337E-03 1.0723997899 0.0202572053 58401.4889
92 -229.5933275137 0.335E-03 1.0725988471 0.0202622625 59550.8759

3826
furan/cc-pvtz/slurm-485509.out
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