From 3646fe3981fc9cc6f13b7084fd5e3612f8f48ed8 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 28 Aug 2019 16:39:11 +0200 Subject: [PATCH] data GW100 --- Data/GW100.dat | 100 ++ Data/GW100_CCSDT_def2TZVPP.dat | 100 ++ Data/GW20_CCSDT_def2SVP.dat | 20 + Data/GW20_FCI_def2QZVP.dat | 20 + Data/GW20_FCI_def2SVP.dat | 20 + Data/GW20_FCI_def2TZVP.dat | 20 + Data/GW20_FCI_def2TZVPP.dat | 20 + Data/GW20_G0W0HF_def2SVP.dat | 20 + Data/GW71_FCI_def2SVP.dat | 67 + srLDA.nb | 2441 +++++++++++++++++++++++++++++++- 10 files changed, 2798 insertions(+), 30 deletions(-) create mode 100644 Data/GW100.dat create mode 100644 Data/GW100_CCSDT_def2TZVPP.dat create mode 100644 Data/GW20_CCSDT_def2SVP.dat create mode 100644 Data/GW20_FCI_def2QZVP.dat create mode 100644 Data/GW20_FCI_def2SVP.dat create mode 100644 Data/GW20_FCI_def2TZVP.dat create mode 100644 Data/GW20_FCI_def2TZVPP.dat create mode 100644 Data/GW20_G0W0HF_def2SVP.dat create mode 100644 Data/GW71_FCI_def2SVP.dat diff --git a/Data/GW100.dat b/Data/GW100.dat new file mode 100644 index 0000000..12c4294 --- /dev/null +++ b/Data/GW100.dat @@ -0,0 +1,100 @@ +10028-15-6 "Ozone" +100-41-4 "Ethylbenzene" +10043-11-5 "Boron nitride" +106-97-8 "Butane" +108-88-3 "Toluene" +108-95-2 "Phenol" +110-86-1 "Pyridine" +12184-80-4 "Tetracarbon" +12184-83-7 "Cesium dimer" +12185-09-0 "Phosphorus dimer" +12187-06-3 "Silver dimer" +12190-70-4 "Copper dimer" +124-38-9 "Carbon dioxide" +1304-56-9 "Beryllium oxide" +1309-48-4 "Magnesium oxide" +13283-31-3 "Borane" +1333-74-0 "Hydrogen" +13768-60-0 "Boron fluoride" +14452-59-6 "Lithium dimer" +14868-53-2 "Pentasilane" +1590-87-0 "Disilane" +1603-84-5 "Carbonyl selenide" +17108-85-9 "Gallium monochloride" +17739-47-8 "Phosphorus mononitride" +19287-45-7 "Diborane" +23878-46-8 "Arsenic dimer" +25681-79-2 "Disodium" +25681-80-5 "Dipotassium" +25681-81-6 "Dirubidium" +302-01-2 "Hydrazine" +392-56-3 "Hexafluorobenzene" +39297-86-4 "Sodium tetramer" +39297-88-6 "Sodium hexamer" +463-58-1 "Carbonyl sulfide" +50-00-0 "Formaldehyde" +507-25-5 "Tetraiodomethane" +542-92-7 "1,3-Cyclopentadiene" +544-92-3 "Copper cyanide" +558-13-4 "Carbon tetrabromide" +56-23-5 "Carbon tetrachloride" +57-13-6 "Urea" +593-60-2 "Vinyl bromide" +593-66-8 "Iodoethene" +60-29-7 "Ethyl ether" +62-53-3 "Aniline" +629-20-9 "1,3,5,7-Cyclooctatetraene" +630-08-0 "Carbon monoxide" +64-17-5 "Ethanol" +64-18-6 "Formic acid" +65-71-4 "Thymine" +66-22-8 "Uracil" +67-56-1 "Methyl alcohol" +71-30-7 "Cytosine" +71-43-2 "Benzene" +73-24-5 "Adenine" +73-40-5 "Guanine" +7439-90-9 "Krypton" +7440-01-9 "Neon" +7440-37-1 "Argon" +7440-59-7 "Helium" +7446-09-5 "Sulfur dioxide" +74-82-8 "Methane" +74-84-0 "Ethane" +74-85-1 "Ethylene" +74-86-2 "Acetylene" +74-90-8 "Hydrogen cyanide" +74-98-6 "Propane" +75-01-4 "Chloroethene" +75-02-5 "Fluoroethene" +75-07-0 "Acetaldehyde" +75-15-0 "Carbon disulfide" +75-19-4 "Cyclopropane" +7553-56-2 "Iodine" +75-73-0 "Tetrafluoromethane" +7580-67-8 "Lithium hydride" +7647-01-0 "Hydrogen chloride" +7647-14-5 "Sodium chloride" +7664-39-3 "Hydrogen fluoride" +7664-41-7 "Ammonia" +7693-26-7 "Potassium hydride" +7722-84-1 "Hydrogen peroxide" +7726-95-6 "Bromine" +7727-37-9 "Nitrogen" +7732-18-5 "Water" +7758-02-3 "Potassium bromide" +7782-41-4 "Fluorine" +7782-50-5 "Chlorine" +7782-65-2 "Germanium tetrahydride" +7782-79-8 "Hydrogen azide" +7783-06-4 "Hydrogen sulfide" +7783-40-6 "Magnesium fluoride" +7783-60-0 "Sulfur tetrafluoride" +7783-63-3 "Titanium tetrafluoride" +7784-18-1 "Aluminum fluoride" +7784-23-8 "Aluminum iodide" +7784-42-1 "Arsine" +7786-30-3 "Magnesium chloride" +7789-24-4 "Lithium fluoride" +7803-51-2 "Phosphine" +7803-62-5 "Silane" diff --git a/Data/GW100_CCSDT_def2TZVPP.dat b/Data/GW100_CCSDT_def2TZVPP.dat new file mode 100644 index 0000000..ad66046 --- /dev/null +++ b/Data/GW100_CCSDT_def2TZVPP.dat @@ -0,0 +1,100 @@ +10028-15-6 12.547 +100-41-4 8.852 +10043-11-5 11.890 +106-97-8 11.567 +108-88-3 8.899 +108-95-2 8.702 +110-86-1 9.659 +12184-80-4 11.260 +12184-83-7 3.642 +12185-09-0 10.468 +12187-06-3 7.494 +12190-70-4 7.566 +124-38-9 13.711 +1304-56-9 9.944 +1309-48-4 7.487 +13283-31-3 13.276 +1333-74-0 16.403 +13768-60-0 11.086 +14452-59-6 5.266 +14868-53-2 9.273 +1590-87-0 10.645 +1603-84-5 10.785 +17108-85-9 9.771 +17739-47-8 11.735 +19287-45-7 12.263 +23878-46-8 9.781 +25681-79-2 4.952 +25681-80-5 4.061 +25681-81-6 3.925 +302-01-2 9.720 +392-56-3 9.930 +39297-86-4 4.225 +39297-88-6 4.351 +463-58-1 11.173 +50-00-0 10.840 +507-25-5 9.266 +542-92-7 8.675 +544-92-3 10.854 +558-13-4 10.463 +56-23-5 11.558 +57-13-6 10.053 +593-60-2 9.269 +593-66-8 9.327 +60-29-7 9.816 +62-53-3 7.993 +629-20-9 8.348 +630-08-0 14.209 +64-17-5 10.685 +64-18-6 11.421 +65-71-4 9.081 +66-22-8 10.125 +67-56-1 11.042 +71-30-7 9.512 +71-43-2 9.292 +73-24-5 8.330 +73-40-5 8.034 +7439-90-9 13.940 +7440-01-9 21.321 +7440-37-1 15.544 +7440-59-7 24.512 +7446-09-5 13.486 +74-82-8 14.373 +74-84-0 13.040 +74-85-1 10.666 +74-86-2 11.424 +74-90-8 13.869 +74-98-6 12.048 +75-01-4 10.093 +75-02-5 10.554 +75-07-0 10.207 +75-15-0 9.981 +75-19-4 10.865 +7553-56-2 9.509 +75-73-0 16.301 +7580-67-8 7.961 +7647-01-0 12.593 +7647-14-5 9.027 +7664-39-3 16.026 +7664-41-7 10.807 +7693-26-7 6.128 +7722-84-1 11.586 +7726-95-6 10.536 +7727-37-9 15.569 +7732-18-5 12.565 +7758-02-3 8.127 +7782-41-4 15.708 +7782-50-5 11.412 +7782-65-2 12.497 +7782-79-8 10.676 +7783-06-4 10.310 +7783-40-6 13.710 +7783-60-0 12.588 +7783-63-3 15.476 +7784-18-1 15.457 +7784-23-8 9.815 +7784-42-1 10.398 +7786-30-3 11.665 +7789-24-4 11.321 +7803-51-2 10.523 +7803-62-5 12.796 diff --git a/Data/GW20_CCSDT_def2SVP.dat b/Data/GW20_CCSDT_def2SVP.dat new file mode 100644 index 0000000..2d5d07e --- /dev/null +++ b/Data/GW20_CCSDT_def2SVP.dat @@ -0,0 +1,20 @@ +He 24.31 +Ne 21.08 +H2 16.26 +Li2 5.07 +LiH 7.69 +FH 15.60 +Ar 15.20 +H2O 12.07 +LiF 10.76 +HCl 12.15 +BeO 9.98 +CO 13.70 +N2 15.27 +CH4 14.25 +BH3 13.17 +NH3 10.32 +BF 10.82 +BN 11.89 +SH2 9.89 +F2 15.56 diff --git a/Data/GW20_FCI_def2QZVP.dat b/Data/GW20_FCI_def2QZVP.dat new file mode 100644 index 0000000..68a2608 --- /dev/null +++ b/Data/GW20_FCI_def2QZVP.dat @@ -0,0 +1,20 @@ +He -0.290245141573644E+01 -0.199983221740058E+01 -0.0017603275 0.0000000000 -0.0016075754 0.0000000000 -0.0014055012 -0.0000000000 +Ne -0.128843290902963E+03 -0.128054014054796E+03 -0.0261070567 -0.0220193274 -0.0260516773 -0.0220235917 -0.0240706220 -0.0202224351 +H2 -0.117386957876343E+01 -0.570078270019493E+00 -0.0008404882 0.0000000000 -0.0007400917 0.0000000000 -0.0006001446 -0.0000000000 +Li2 -0.149743018613322E+02 -0.147818490104176E+02 -0.0215742208 -0.0209010879 -0.0221606680 -0.0216091568 -0.0203442855 -0.0199619630 +LiH -0.805945428660543E+01 -0.776485774980460E+01 -0.0113134152 -0.0103788654 -0.0115187648 -0.0106880387 -0.0105934203 -0.0098603458 +FH -0.100374887972044E+03 -0.997805628477386E+02 -0.0204666586 -0.0173942554 -0.0194707995 -0.0165535236 -0.0177857810 -0.0149840894 +Ar -0.527076182276265E+03 -0.526498964616051E+03 -0.0207192619 -0.0169643057 -0.0183515298 -0.0149746683 -0.0162404309 -0.0127659157 +H2O -0.763611943070829E+02 -0.758946831399366E+02 -0.0155045073 -0.0131669061 -0.0142213756 -0.0120405378 -0.0128680801 -0.0107393024 +LiF -0.107334584284445E+03 -0.106912534967956E+03 -0.0328019412 -0.0292927813 -0.0317277556 -0.0286593622 -0.0294381943 -0.0263258545 +HCl -0.460365471270705E+03 -0.459897318763960E+03 -0.0155923615 -0.0127700595 -0.0134632910 -0.0109924906 -0.0118392832 -0.0093513827 +BeO -0.898108430367950E+02 -0.894421419810073E+02 -0.0292728524 -0.0267894875 -0.0279828249 -0.0258784985 -0.0261302476 -0.0239527914 +CO -0.113152095777144E+03 -0.112582057523896E+03 -0.0199426322 -0.0175638582 -0.0179906334 -0.0158465064 -0.0162278926 -0.0139043195 +N2 -0.109405000286918E+03 -0.108835288706530E+03 -0.0195421688 -0.0170019935 -0.0175420329 -0.0151856771 -0.0157417212 -0.0130696708 +CH4 -0.404508207923037E+02 -0.399215023220992E+02 -0.0075343133 -0.0065459847 -0.0065741251 -0.0056987231 -0.0059020315 -0.0050497617 +BH3 -0.265454547909627E+02 -0.260565284191991E+02 -0.0040592834 -0.0031211129 -0.0034809782 -0.0026447965 -0.0029474611 -0.0021916575 +NH3 -0.564938902023628E+02 -0.560929951167818E+02 -0.0109055176 -0.0092783797 -0.0096877376 -0.0082277662 -0.0087244825 -0.0072840544 +BF -0.124537661846697E+03 -0.124128725341048E+03 -0.0232577573 -0.0217334545 -0.0219047964 -0.0205610585 -0.0201371235 -0.0188835422 +BN -0.792855020157525E+02 -0.788465751909829E+02 -0.0127350229 -0.0109601344 -0.0111031323 -0.0095588453 -0.0094695359 -0.0079338287 +SH2 -0.398958999333687E+03 -0.398575700946047E+03 -0.0109554902 -0.0088436497 -0.0092568110 -0.0074525138 -0.0081250057 -0.0063744821 +F2 -0.199359924477782E+03 -0.198781332407521E+03 -0.0397412490 -0.0360278925 -0.0379208239 -0.0343422283 -0.0349999189 -0.0314540085 diff --git a/Data/GW20_FCI_def2SVP.dat b/Data/GW20_FCI_def2SVP.dat new file mode 100644 index 0000000..6bd1a47 --- /dev/null +++ b/Data/GW20_FCI_def2SVP.dat @@ -0,0 +1,20 @@ +He -0.288693107851319E+01 -0.199362316042290E+01 -0.0119073329 0.0000000000 -0.0123002737 0.0000000000 -0.0111730848 -0.0000000000 +Ne -0.128564952980773E+03 -0.127790044621194E+03 -0.0927119681 -0.0778439482 -0.1149987421 -0.0969787160 -0.1047904755 -0.0882628281 +H2 -0.116335042303176E+01 -0.565928257492448E+00 -0.0058964151 0.0000000000 -0.0053214663 0.0000000000 -0.0043813303 -0.0000000000 +Li2 -0.148874238580112E+02 -0.147011442410696E+02 -0.0735689032 -0.0702660809 -0.0669529111 -0.0645363281 -0.0639086234 -0.0619317942 +LiH -0.800790876448678E+01 -0.772523024856516E+01 -0.0414376834 -0.0354961005 -0.0369037380 -0.0321142209 -0.0355276989 -0.0308146288 +FH -0.100139644472777E+03 -0.995662410215169E+02 -0.0806796930 -0.0682852030 -0.0958573888 -0.0812677444 -0.0860991615 -0.0727324951 +Ar -0.526776807324031E+03 -0.526218132560764E+03 -0.0773470679 -0.0615555370 -0.0793134129 -0.0626532522 -0.0724829511 -0.0565525756 +H2O -0.761753393904157E+02 -0.757317668005911E+02 -0.0657215689 -0.0549374959 -0.0721735111 -0.0603791744 -0.0640340711 -0.0530765038 +LiF -0.107057345226258E+03 -0.106661740285342E+03 -0.1180757055 -0.1054497409 -0.1295949185 -0.1157784324 -0.1187244148 -0.1062083996 +HCl -0.460102620459520E+03 -0.459656132257808E+03 -0.0638065312 -0.0499595296 -0.0613362422 -0.0478353348 -0.0557409046 -0.0427715743 +BeO -0.895638361814538E+02 -0.891959225231439E+02 -0.1095411725 -0.0976779923 -0.1113024114 -0.0991719026 -0.1008764805 -0.0905058044 +CO -0.112919010098347E+03 -0.112415944953305E+03 -0.0787126647 -0.0684090390 -0.0827250147 -0.0729101265 -0.0717693189 -0.0610200977 +N2 -0.109177425567641E+03 -0.108618230163024E+03 -0.0779437972 -0.0675989628 -0.0815414641 -0.0708873169 -0.0705184568 -0.0586851664 +CH4 -0.403573751114060E+02 -0.398340495273376E+02 -0.0389502575 -0.0331279878 -0.0368578657 -0.0312576652 -0.0323276010 -0.0271090736 +BH3 -0.264876889155088E+02 -0.260039433030129E+02 -0.0223624421 -0.0171006503 -0.0199226291 -0.0150643326 -0.0169779633 -0.0126246081 +NH3 -0.563554990426549E+02 -0.559763439415815E+02 -0.0515671399 -0.0426085121 -0.0522797742 -0.0433825281 -0.0460714937 -0.0376659786 +BF -0.124272077585389E+03 -0.123874543686572E+03 -0.0881635955 -0.0817187263 -0.1019764341 -0.0960768248 -0.0908664711 -0.0858387555 +BN -0.791327643852880E+02 -0.787003068526876E+02 -0.0523287115 -0.0442896195 -0.0511462913 -0.0433544299 -0.0412158253 -0.0345796840 +SH2 -0.398735957656986E+03 -0.398372461029066E+03 -0.0501911496 -0.0388693845 -0.0460551834 -0.0358122156 -0.0415153907 -0.0315566217 +F2 -0.198917732127097E+03 -0.198348930353667E+03 -0.1497080316 -0.1359804779 -0.1784387381 -0.1625330400 -0.1594043337 -0.1441203844 diff --git a/Data/GW20_FCI_def2TZVP.dat b/Data/GW20_FCI_def2TZVP.dat new file mode 100644 index 0000000..8896b8f --- /dev/null +++ b/Data/GW20_FCI_def2TZVP.dat @@ -0,0 +1,20 @@ +He -0.289295752569811E+01 -0.199813972883585E+01 -0.0098797238 0.0000000000 -0.0094913193 0.0000000000 -0.0088039543 -0.0000000000 +Ne -0.128809997474082E+03 -0.128026351597156E+03 -0.0460539474 -0.0386871232 -0.0500650070 -0.0422956922 -0.0458870632 -0.0385431833 +H2 -0.116826266630530E+01 -0.568805808145588E+00 -0.0047884025 0.0000000000 -0.0041329777 0.0000000000 -0.0035262554 -0.0000000000 +Li2 -0.149669763246349E+02 -0.147749613858595E+02 -0.0239148902 -0.0209920316 -0.0226428313 -0.0204551777 -0.0210455117 -0.0189857941 +LiH -0.804813731716169E+01 -0.776235696667347E+01 -0.0156719469 -0.0104966414 -0.0139164642 -0.0101909999 -0.0132823115 -0.0094577666 +FH -0.100339294867963E+03 -0.997519521198261E+02 -0.0406230499 -0.0343617238 -0.0417752701 -0.0354872409 -0.0377339100 -0.0318004457 +Ar -0.527032464386985E+03 -0.526461440826289E+03 -0.0400255933 -0.0327457854 -0.0378738690 -0.0307951064 -0.0336803396 -0.0265290938 +H2O -0.763269638490810E+02 -0.758676106747295E+02 -0.0349928619 -0.0297792226 -0.0342784544 -0.0292328895 -0.0305620351 -0.0257755261 +LiF -0.107298154349403E+03 -0.106884455059490E+03 -0.0517985569 -0.0451062507 -0.0521344815 -0.0461149939 -0.0476520350 -0.0419395325 +HCl -0.460324528462448E+03 -0.459862771000080E+03 -0.0341192830 -0.0281438193 -0.0313392454 -0.0258416690 -0.0275902223 -0.0220971948 +BeO -0.897753851766267E+02 -0.894090625563157E+02 -0.0509546702 -0.0460724447 -0.0516443742 -0.0473587885 -0.0469483872 -0.0431658258 +CO -0.113126080263386E+03 -0.112611077215575E+03 -0.0385400531 -0.0341193184 -0.0370270519 -0.0327683942 -0.0322384875 -0.0277825375 +N2 -0.109378603319509E+03 -0.108811395730944E+03 -0.0384590763 -0.0339384436 -0.0369350920 -0.0323129239 -0.0320500558 -0.0269461181 +CH4 -0.404281894161969E+02 -0.399023474610555E+02 -0.0245431657 -0.0207849465 -0.0222998096 -0.0187907866 -0.0196928320 -0.0162786756 +BH3 -0.265320670252682E+02 -0.260462073082854E+02 -0.0148703770 -0.0111333845 -0.0130825751 -0.0096295550 -0.0110407567 -0.0079436146 +NH3 -0.564645108914266E+02 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