diff --git a/benzene/cc-pvdz/slurm-485510.out b/benzene/cc-pvdz/slurm-485510.out index f50830f..bb4cfda 100644 --- a/benzene/cc-pvdz/slurm-485510.out +++ b/benzene/cc-pvdz/slurm-485510.out @@ -15201,3 +15201,48 @@ 78.89 % in 10916 seconds 79.18 % in 10926 seconds 79.47 % in 10936 seconds +79.75 % in 10948 seconds +80.04 % in 10966 seconds +80.13 % in 10983 seconds +80.23 % in 11008 seconds +80.32 % in 11027 seconds +80.42 % in 11041 seconds +80.80 % in 11053 seconds +81.09 % in 11063 seconds +81.38 % in 11074 seconds +81.66 % in 11086 seconds +81.95 % in 11099 seconds +82.14 % in 11126 seconds +82.23 % in 11145 seconds +82.33 % in 11164 seconds +82.43 % in 11178 seconds +82.81 % in 11190 seconds +83.09 % in 11200 seconds +83.38 % in 11212 seconds +83.67 % in 11225 seconds +83.95 % in 11238 seconds +84.15 % in 11260 seconds +84.24 % in 11282 seconds +84.34 % in 11300 seconds +84.62 % in 11310 seconds +84.91 % in 11321 seconds +85.20 % in 11333 seconds +85.48 % in 11347 seconds +85.58 % in 11365 seconds +85.67 % in 11385 seconds +85.77 % in 11405 seconds +86.06 % in 11415 seconds +86.34 % in 11425 seconds +86.63 % in 11437 seconds +86.91 % in 11451 seconds +87.11 % in 11481 seconds +87.20 % in 11504 seconds +87.30 % in 11515 seconds +87.58 % in 11525 seconds +87.87 % in 11535 seconds +88.16 % in 11546 seconds +88.44 % in 11559 seconds +88.63 % in 11586 seconds +88.73 % in 11609 seconds +88.83 % in 11628 seconds +89.21 % in 11640 seconds diff --git a/benzene/cc-pvtz/benzene.scf.out b/benzene/cc-pvtz/benzene.scf.out index 4ca9549..36017dc 100644 --- a/benzene/cc-pvtz/benzene.scf.out +++ b/benzene/cc-pvtz/benzene.scf.out @@ -219,3 +219,319 @@ H 1.000000 0.000000 1.308677 0.000000 4 -217.2344841672 -0.3464947419 0.1336559630 0.1250000000 0 5 -217.2896592658 -0.0551750986 0.0638718536 0.0625000000 1 6 -217.3006920855 -0.0110328197 0.0351021211 0.0312500000 0 + 7 -217.3035598382 -0.0028677528 0.0233673275 0.0156250000 1 + 8 -217.3045653733 -0.0010055351 0.0151925076 0.0078125000 0 + 9 -217.3049801578 -0.0004147845 0.0105695101 0.0039062500 1 + 10 -217.3051713412 -0.0001911834 0.0072567899 0.0019531250 0 + 11 -217.3052615703 -0.0000902290 0.0050912083 0.0009765625 1 + 12 -217.3053055253 -0.0000439550 0.0035533942 0.0004882812 0 + 13 -217.3053269403 -0.0000214150 0.0024957745 0.0002441406 1 + 14 -217.3053374874 -0.0000105471 0.0017499893 0.0001220703 0 + 15 -217.3053426698 -0.0000051825 0.0012292137 0.0000610352 1 + 16 -217.3053472670 -0.0000045972 0.0003657595 0.0000305176 2 + 17 -217.3053255834 0.0000216837 0.0027061537 0.0000610352 0 + 18 -217.3053368181 -0.0000112348 0.0018068826 0.0000305176 1 + 19 -217.3053423369 -0.0000055188 0.0012684583 0.0000152588 0 + 20 -217.3053450623 -0.0000027254 0.0008912527 0.0000076294 1 + 21 -217.3053464054 -0.0000013431 0.0006258960 0.0000038147 0 + 22 -217.3053470684 -0.0000006630 0.0004396385 0.0000019073 1 + 23 -217.3053473953 -0.0000003269 0.0003087817 0.0000009537 0 + 24 -217.3053475566 -0.0000001613 0.0002168830 0.0000004768 1 + 25 -217.3053476362 -0.0000000796 0.0001523324 0.0000002384 0 + 26 -217.3053476755 -0.0000000393 0.0001069949 0.0000001192 1 + 27 -217.3053476948 -0.0000000194 0.0000751505 0.0000000596 0 + 28 -217.3053477044 -0.0000000096 0.0000527840 0.0000000298 1 + 29 -217.3053477091 -0.0000000047 0.0000370742 0.0000000149 0 + 30 -217.3053477114 -0.0000000023 0.0000260401 0.0000000075 1 + 31 -217.3053477135 -0.0000000021 0.0000077503 0.0000000037 2 + 32 -217.3053477136 -0.0000000001 0.0000054436 0.0000000019 0 + 33 -217.3053477136 -0.0000000001 0.0000038235 0.0000000009 1 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 5.451611 GB ] [ VIRT MEM : 11.722370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 247.601925 s ] [ CPU TIME: 16705.851679 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.3053198787 + 2 -11.2339149902 + 3 -11.2339149836 + 4 -11.0907136544 + 5 -11.0907136523 + 6 -11.0187112723 + 7 -1.8180758615 + 8 -1.2586120632 + 9 -1.1833552884 + 10 -1.1833552876 + 11 -1.1489364865 + 12 -0.9876494664 + 13 -0.9876494626 + 14 -0.9065905699 + 15 -0.5647909124 + 16 -0.5647909072 + 17 -0.5638476740 + 18 -0.5638476661 + 19 -0.4963339905 + 20 -0.2972903656 + 21 -0.2972903546 + 22 0.1331956910 + 23 0.1485391023 + 24 0.1485391025 + 25 0.2037722460 + 26 0.2037722463 + 27 0.2481380928 + 28 0.2775924992 + 29 0.2997177977 + 30 0.3592156870 + 31 0.3592156870 + 32 0.3610618736 + 33 0.3610618746 + 34 0.4182240674 + 35 0.4707871592 + 36 0.4707871611 + 37 0.5003527059 + 38 0.5003527100 + 39 0.5331316803 + 40 0.5389754161 + 41 0.5389754163 + 42 0.5925344431 + 43 0.6108495545 + 44 0.6262593959 + 45 0.6262593965 + 46 0.6475109663 + 47 0.6475109697 + 48 0.7080618479 + 49 0.7080618517 + 50 0.7430661810 + 51 0.7430661937 + 52 0.7894614141 + 53 0.8065782111 + 54 0.8540228235 + 55 0.9719066095 + 56 1.0694812295 + 57 1.0971492449 + 58 1.0971492456 + 59 1.1093996732 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7.1144225908 + 220 7.1144226018 + 221 7.3365981076 + 222 7.3365981282 + 223 7.4694962441 + 224 7.4694962451 + 225 7.5318260201 + 226 7.5591228066 + 227 7.6483415991 + 228 7.6483416010 + 229 7.7435688928 + 230 7.8505248193 + 231 7.9483021089 + 232 7.9483021187 + 233 8.1418644097 + 234 8.4037355295 + 235 8.4735121088 + 236 8.4735121439 + 237 8.5001558668 + 238 8.5001558743 + 239 8.8022123767 + 240 9.2917033921 + 241 9.4178970944 + 242 9.6877271877 + 243 9.6877272185 + 244 10.6085861874 + 245 10.6493449844 + 246 10.6493450175 + 247 10.7960672553 + 248 10.7960672990 + 249 11.2498865765 + 250 11.5168351385 + 251 12.0409173372 + 252 12.0409173775 + 253 12.2813525253 + 254 12.2813525411 + 255 12.7777989582 + 256 13.2824316998 + 257 13.2824317023 + 258 15.9462505622 + 259 23.0513223976 + 260 27.2134501832 + 261 27.2134502652 + 262 29.9493135496 + 263 29.9493135994 + 264 32.1193355658 +======== ================ + + +.. >>>>> [ RES MEM : 5.452217 GB ] [ VIRT MEM : 11.725304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 247.630551 s ] [ CPU TIME: 16707.879425 s ] <<<<< .. + +* SCF energy -217.3053477136402 + +.. >>>>> [ RES MEM : 5.451694 GB ] [ VIRT MEM : 11.722370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 248.178698 s ] [ CPU TIME: 16735.960522 s ] <<<<< .. + +Wall time: 0:04:11 + diff --git a/benzene/cc-pvtz/slurm-486690.out b/benzene/cc-pvtz/slurm-486690.out index c76a58e..3720a88 100644 --- a/benzene/cc-pvtz/slurm-486690.out +++ b/benzene/cc-pvtz/slurm-486690.out @@ -267,4 +267,48 @@ 86.19 % in 104 seconds 90.93 % in 114 seconds 96.81 % in 124 seconds - \ No newline at end of file + + unset COMMAND ++ qp set_frozen_core ++ case $1 in ++ which qp_set_frozen_core ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' benzene +++ qp_set_frozen_core benzene ++ unset COMMAND ++ qp run fci ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' benzene +++ qp_run fci benzene + 0.00 % in 3 seconds +22.31 % in 13 seconds +33.29 % in 23 seconds +39.47 % in 33 seconds +47.32 % in 43 seconds +54.56 % in 53 seconds +61.50 % in 63 seconds +68.08 % in 73 seconds +74.09 % in 83 seconds +80.01 % in 93 seconds +85.71 % in 103 seconds +90.62 % in 113 seconds +96.43 % in 123 seconds + 50.00 % in 20 seconds + 16.67 % in 10 seconds + 9.09 % in 10 seconds + 4.76 % in 10 seconds + 2.44 % in 11 seconds + 1.23 % in 15 seconds +88.89 % in 28 seconds + 0.62 % in 16 seconds +44.10 % in 26 seconds +56.52 % in 36 seconds +89.44 % in 46 seconds + 0.31 % in 16 seconds +20.56 % in 26 seconds +26.17 % in 36 seconds +42.68 % in 46 seconds +52.65 % in 56 seconds diff --git a/furan/cc-pvdz/FromDenis.txt b/furan/cc-pvdz/FromDenis.txt new file mode 100644 index 0000000..990050e --- /dev/null +++ b/furan/cc-pvdz/FromDenis.txt @@ -0,0 +1,26 @@ +Cfour +HF -228.643312572484575 +MP2 -229.350762946309 -0.707450373824 +CCSD -229.378285257894248 -0.734972685409664 +CC3 -229.409042621239877 -0.765730048755297 +CCSDT -229.407644692870491 -0.764332120385917 +CC4 -229.410178829371802 -0.766866256888079 +CCSDTQ -229.409966781261375 -0.76665420877679 + +Dalton +HF -228.643312572485 +MP2 -229.3507629658025451 -0.7074503933 +CC2 -229.360495928343 -0.7171833559 +CCSD -229.3782852538 -0.7349726813 +CC3 -229.4090426487 -0.7657300762 + +MRCC +HF -228.6433125723933699 +MP2 -229.350762954683 -0.7074503823 +CCSD -229.37828519649 -0.734972624097 +CC3 -229.409042619076 -0.7657300467 +CCSDT -229.407644699645 -0.7643321273 +CC4 -229.410178825868 -0.7668662535 + +CISD -229.260645347830 -0.6173327754 +CISDT -229.27741998 -0.6341074076 diff --git a/furan/cc-pvtz/furan.fci.out b/furan/cc-pvtz/furan.fci.out index 88e06bf..7aa4c33 100644 --- a/furan/cc-pvtz/furan.fci.out +++ b/furan/cc-pvtz/furan.fci.out @@ -3958,3 +3958,4 @@ Iter Energy S^2 Residual 16 -229.5932552748 0.907E-03 1.0681087538 0.0202825674 16398.0504 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 diff --git a/furan/cc-pvtz/slurm-485509.out b/furan/cc-pvtz/slurm-485509.out index 84a1c4e..71a402c 100644 --- a/furan/cc-pvtz/slurm-485509.out +++ b/furan/cc-pvtz/slurm-485509.out @@ -17486,3 +17486,65 @@ 1.97 % in 18101 seconds 1.97 % in 18111 seconds 1.97 % in 18121 seconds + 1.97 % in 18133 seconds + 1.97 % in 18143 seconds + 1.98 % in 18156 seconds + 1.98 % in 18185 seconds + 1.98 % in 18212 seconds + 1.98 % in 18222 seconds + 1.98 % in 18234 seconds + 1.98 % in 18245 seconds + 1.98 % in 18256 seconds + 1.98 % in 18268 seconds + 1.98 % in 18279 seconds + 1.98 % in 18293 seconds + 1.98 % in 18303 seconds + 1.98 % in 18314 seconds + 1.98 % in 18324 seconds + 1.98 % in 18334 seconds + 1.98 % in 18344 seconds + 1.98 % in 18354 seconds + 1.99 % in 18364 seconds + 1.99 % in 18374 seconds + 1.99 % in 18386 seconds + 1.99 % in 18396 seconds + 1.99 % in 18406 seconds + 1.99 % in 18416 seconds + 1.99 % in 18426 seconds + 1.99 % in 18437 seconds + 1.99 % in 18447 seconds + 1.99 % in 18457 seconds + 2.00 % in 18468 seconds + 2.00 % in 18478 seconds + 2.00 % in 18488 seconds + 2.00 % in 18498 seconds + 2.00 % in 18510 seconds + 2.00 % in 18520 seconds + 2.00 % in 18530 seconds + 2.00 % in 18540 seconds + 2.01 % in 18550 seconds + 2.01 % in 18563 seconds + 2.01 % in 18573 seconds + 2.01 % in 18585 seconds + 2.01 % in 18595 seconds + 2.01 % in 18605 seconds + 2.01 % in 18615 seconds + 2.02 % in 18625 seconds + 2.02 % in 18635 seconds + 2.02 % in 18645 seconds + 2.02 % in 18655 seconds + 2.02 % in 18665 seconds + 2.02 % in 18675 seconds + 2.03 % in 18686 seconds + 2.03 % in 18697 seconds + 2.03 % in 18709 seconds + 2.03 % in 18719 seconds + 2.03 % in 18729 seconds + 2.04 % in 18742 seconds + 2.04 % in 18752 seconds + 2.04 % in 18762 seconds + 2.04 % in 18772 seconds + 2.04 % in 18782 seconds + 2.04 % in 18792 seconds + 2.05 % in 18802 seconds + 2.05 % in 18813 seconds