diff --git a/benzene/cc-pvdz/benzene.nofci.out b/benzene/cc-pvdz/benzene.nofci.out index e654830..6e5be13 100644 --- a/benzene/cc-pvdz/benzene.nofci.out +++ b/benzene/cc-pvdz/benzene.nofci.out @@ -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 diff --git a/benzene/cc-pvdz/slurm-485510.out b/benzene/cc-pvdz/slurm-485510.out index bb4cfda..50be94f 100644 --- a/benzene/cc-pvdz/slurm-485510.out +++ b/benzene/cc-pvdz/slurm-485510.out @@ -15246,3 +15246,1843 @@ 88.73 % in 11609 seconds 88.83 % in 11628 seconds 89.21 % in 11640 seconds +89.49 % in 11650 seconds +89.78 % in 11662 seconds +90.07 % in 11674 seconds +90.26 % in 11700 seconds +90.35 % in 11722 seconds +90.45 % in 11734 seconds +90.74 % in 11744 seconds +91.02 % in 11754 seconds +91.31 % in 11767 seconds +91.50 % in 11778 seconds +91.60 % in 11798 seconds +91.69 % in 11820 seconds +91.79 % in 11833 seconds +92.17 % in 11845 seconds +92.45 % in 11856 seconds +92.74 % in 11868 seconds +93.03 % in 11881 seconds +93.12 % in 11896 seconds +93.22 % in 11916 seconds +93.31 % in 11940 seconds +93.51 % in 11952 seconds +93.89 % in 11965 seconds +94.17 % in 11976 seconds +94.46 % in 11988 seconds +94.75 % in 12002 seconds +94.94 % in 12025 seconds +95.03 % in 12045 seconds +95.13 % in 12067 seconds +95.42 % in 12077 seconds +95.70 % in 12087 seconds +95.99 % in 12099 seconds +96.28 % in 12112 seconds +96.56 % in 12126 seconds +96.75 % in 12149 seconds +96.85 % in 12169 seconds +96.94 % in 12186 seconds +97.33 % in 12199 seconds +97.61 % in 12209 seconds +97.90 % in 12221 seconds +98.19 % in 12235 seconds +98.38 % in 12249 seconds +98.47 % in 12269 seconds +98.57 % in 12290 seconds +98.95 % in 12302 seconds +99.24 % in 12313 seconds +99.52 % in 12326 seconds 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seconds + 4.30 % in 2380 seconds + 4.39 % in 2520 seconds + 4.49 % in 2661 seconds + 4.58 % in 2801 seconds + 4.68 % in 2940 seconds + 4.78 % in 3078 seconds + 4.87 % in 3219 seconds + 4.97 % in 3357 seconds diff --git a/benzene/cc-pvtz/slurm-486690.out b/benzene/cc-pvtz/slurm-486690.out index 3720a88..6407872 100644 --- a/benzene/cc-pvtz/slurm-486690.out +++ b/benzene/cc-pvtz/slurm-486690.out @@ -312,3 +312,3764 @@ 26.17 % in 36 seconds 42.68 % in 46 seconds 52.65 % in 56 seconds +66.04 % in 66 seconds +78.19 % in 76 seconds +94.39 % in 86 seconds + 0.16 % in 17 seconds + 9.52 % in 27 seconds +11.39 % in 37 seconds +20.44 % in 47 seconds +23.87 % in 57 seconds +31.20 % in 68 seconds +35.73 % in 78 seconds +43.68 % in 88 seconds +49.30 % in 98 seconds +55.23 % in 108 seconds +62.71 % in 118 seconds +67.24 % in 128 seconds +74.41 % in 138 seconds +78.78 % in 148 seconds +87.68 % in 158 seconds +93.29 % in 168 seconds + 0.08 % in 16 seconds + 4.76 % in 26 seconds + 6.01 % in 36 seconds + 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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 + + diff --git a/furan/cc-pvtz/furan.fci.out b/furan/cc-pvtz/furan.fci.out index 7aa4c33..413e802 100644 --- a/furan/cc-pvtz/furan.fci.out +++ b/furan/cc-pvtz/furan.fci.out @@ -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 diff --git a/furan/cc-pvtz/slurm-485509.out b/furan/cc-pvtz/slurm-485509.out index 71a402c..5cbf057 100644 --- a/furan/cc-pvtz/slurm-485509.out +++ b/furan/cc-pvtz/slurm-485509.out @@ -17548,3 +17548,3829 @@ 2.04 % in 18792 seconds 2.05 % in 18802 seconds 2.05 % in 18813 seconds + 2.05 % in 18823 seconds + 2.05 % in 18833 seconds + 2.05 % in 18844 seconds + 2.06 % in 18854 seconds + 2.06 % in 18864 seconds + 2.06 % in 18874 seconds + 2.06 % in 18884 seconds + 2.06 % in 18894 seconds + 2.07 % in 18904 seconds + 2.07 % in 18914 seconds + 2.07 % in 18924 seconds + 2.07 % in 18934 seconds + 2.07 % in 18944 seconds + 2.08 % in 18954 seconds + 2.08 % in 18965 seconds + 2.08 % in 18975 seconds + 2.08 % in 18989 seconds + 2.08 % in 18999 seconds + 2.08 % in 19015 seconds + 2.09 % in 19030 seconds + 2.09 % in 19045 seconds + 2.09 % in 19056 seconds + 2.09 % in 19067 seconds + 2.09 % in 19079 seconds + 2.09 % in 19090 seconds + 2.09 % in 19100 seconds + 2.09 % in 19111 seconds + 2.09 % in 19121 seconds + 2.09 % in 19134 seconds + 2.09 % in 19144 seconds + 2.09 % in 19157 seconds + 2.09 % in 19167 seconds + 2.09 % in 19177 seconds + 2.09 % in 19187 seconds + 2.09 % in 19197 seconds + 2.09 % in 19207 seconds + 2.09 % in 19217 seconds + 2.10 % in 19228 seconds + 2.10 % in 19238 seconds + 2.10 % in 19248 seconds + 2.10 % in 19258 seconds + 2.10 % in 19268 seconds + 2.10 % in 19278 seconds + 2.10 % in 19288 seconds + 2.10 % in 19298 seconds + 2.11 % in 19308 seconds + 2.11 % in 19319 seconds + 2.11 % in 19329 seconds + 2.11 % in 19339 seconds + 2.11 % in 19349 seconds + 2.12 % in 19360 seconds + 2.12 % in 19370 seconds + 2.12 % in 19381 seconds + 2.12 % in 19391 seconds + 2.12 % in 19402 seconds + 2.12 % in 19413 seconds + 2.13 % in 19432 seconds + 2.13 % in 19443 seconds + 2.13 % in 19453 seconds + 2.13 % in 19464 seconds + 2.13 % in 19474 seconds + 2.13 % in 19484 seconds + 2.13 % in 19494 seconds + 2.13 % in 19504 seconds + 2.13 % in 19517 seconds + 2.13 % in 19529 seconds + 2.13 % in 19541 seconds + 2.13 % in 19551 seconds + 2.13 % in 19561 seconds + 2.13 % in 19571 seconds + 2.13 % in 19581 seconds + 2.13 % in 19591 seconds + 2.13 % in 19601 seconds + 2.13 % in 19611 seconds + 2.13 % in 19622 seconds + 2.13 % in 19632 seconds + 2.13 % in 19642 seconds + 2.14 % in 19652 seconds + 2.14 % in 19662 seconds + 2.14 % in 19672 seconds + 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