diff --git a/Data/data_last/data_HF_pbe_VDZ b/Data/data_last/data_HF_pbe_VDZ index 30ae411..aabe8c1 100644 --- a/Data/data_last/data_HF_pbe_VDZ +++ b/Data/data_last/data_HF_pbe_VDZ @@ -1,67 +1,67 @@ -Be -0.0375632495 -0.0375632495 -BeH -0.0409372607 -0.0409372607 -C -0.0550940193 -0.0150525177 -C2H2 -0.1449493476 -0.0679233730 -C2H4 -0.1509619815 -0.0740975706 -C2H6 -0.1581952248 -0.0816276927 -CH -0.0641520415 -0.0250250897 -CH2_1A1 -0.0717502421 -0.0331519397 -CH2_3B1 -0.0666775865 -0.0275169971 -CH3 -0.0755613998 -0.0370344726 -CH3Cl -0.4721816776 -0.1040548962 -CH4 -0.0822447654 -0.0440564430 -CN -0.1501391872 -0.0713643145 -CO -0.1724594090 -0.0934168488 -CO2 -0.2825988080 -0.1641789784 -CS -0.4330187461 -0.0723947023 -Cl -0.3883377797 -0.0577822419 -Cl2 -0.7877024530 -0.1270718071 -ClF -0.5210848927 -0.1511638856 -ClO -0.4959915064 -0.1255722952 -F -0.1217200491 -0.0814951458 -F2 -0.2525192411 -0.1729914085 -H 0.0000000000 0.0000000000 -H2CO -0.1813994688 -0.1030196397 -H2O -0.1148163047 -0.0749031965 -H2O2 -0.2196805311 -0.1395758051 -H2S -0.3718895269 -0.0509064485 -H3COH -0.1901606174 -0.1120814728 -H3CSH -0.4489832873 -0.0895885492 -HCN -0.1580420791 -0.0796322082 -HCO -0.1751029493 -0.0964389942 -HCl -0.3958076703 -0.0661360284 -HF -0.1330750988 -0.0935688095 -HOCl -0.5036160222 -0.1334681484 -Li -0.0330685369 -0.0330685369 -Li2 -0.0673549393 -0.0673549393 -LiF -0.1668460559 -0.1275610052 -LiH -0.0372704194 -0.0372704194 -N -0.0664494541 -0.0238651103 -N2 -0.1716316632 -0.0918534248 -N2H4 -0.1879732798 -0.1089345953 -NH -0.0785872088 -0.0375697802 -NH2 -0.0890366785 -0.0490271768 -NH3 -0.0976264663 -0.0582017539 -NO -0.1874899416 -0.1074096505 -Na -0.2783939699 -0.2518015035 -Na2 -0.5572964129 -0.5040072208 -NaCl -0.6772307083 -0.3211516782 -O -0.0933194322 -0.0516002903 -O2 -0.2035534551 -0.1227501334 -OH -0.1050780426 -0.0645315244 -P -0.3314134595 -0.0168413789 -P2 -0.6887353239 -0.0615708729 -PH2 -0.3448059749 -0.0318875800 -PH3 -0.3500194184 -0.0377397977 -S -0.3583765076 -0.0357637876 -S2 -0.7321308373 -0.0885545102 -SO -0.4686142561 -0.1068978189 -SO2 -0.5836866978 -0.1835566231 -Si -0.3162038000 -0.0100578722 -Si2 -0.6409667588 -0.0299618570 -Si2H6 -0.6643562936 -0.0560622651 -SiH2_1A1 -0.3265365874 -0.0213686209 -SiH2_3B1 -0.3230740811 -0.0178618544 -SiH3 -0.3288291740 -0.0241807415 -SiH4 -0.3334779740 -0.0294629641 -SiO -0.4303008948 -0.0845145603 +Be -0.0351824769 -0.0351824769 +BeH -0.0388552485 -0.0388552485 +C -0.0510699993 -0.0116430207 +C2H2 -0.1344183101 -0.0576176112 +C2H4 -0.1399273614 -0.0633948925 +C2H6 -0.1468790719 -0.0707099955 +CH -0.0589419464 -0.0202153332 +CH2_1A1 -0.0656398423 -0.0273315465 +CH2_3B1 -0.0620543871 -0.0232698651 +CH3 -0.0697891625 -0.0314918277 +CH3Cl -0.4485264458 -0.0926268919 +CH4 -0.0756296302 -0.0376105963 +CN -0.1385480264 -0.0595364666 +CO -0.1602621525 -0.0808292444 +CO2 -0.2643184625 -0.1448377360 +CS -0.4107390525 -0.0626738459 +Cl -0.3708024335 -0.0523447499 +Cl2 -0.7514903638 -0.1150230048 +ClF -0.4945350455 -0.1356678610 +ClO -0.4711260728 -0.1122111380 +F -0.1143711298 -0.0733840510 +F2 -0.2359173340 -0.1543785379 +H -0.0000000000 -0.0000000000 +H2CO -0.1684756864 -0.0896113120 +H2O -0.1067167252 -0.0661534923 +H2O2 -0.2043054457 -0.1229086249 +H2S -0.3540431607 -0.0453383842 +H3COH -0.1768437028 -0.0983067067 +H3CSH -0.4263637821 -0.0794433089 +HCN -0.1462686680 -0.0677303702 +HCO -0.1630027055 -0.0838621283 +HCl -0.3774160940 -0.0597949312 +HF -0.1244695758 -0.0839343737 +HOCl -0.4778474503 -0.1191174411 +Li -0.0318454142 -0.0318454142 +Li2 -0.0643723698 -0.0643723698 +LiF -0.1572266491 -0.1167987935 +LiH -0.0353611396 -0.0353611396 +N -0.0623457321 -0.0202876832 +N2 -0.1586700147 -0.0784429887 +N2H4 -0.1745072025 -0.0950612790 +NH -0.0731075734 -0.0322196438 +NH2 -0.0824285826 -0.0423164076 +NH3 -0.0901902394 -0.0505399718 +NO -0.1743177099 -0.0934132184 +Na -0.2639030394 -0.2359599037 +Na2 -0.5280585959 -0.4720578896 +NaCl -0.6450010959 -0.2995748174 +O -0.0875538843 -0.0456715876 +O2 -0.1904575335 -0.1084892767 +OH -0.0979824163 -0.0569610693 +P -0.3161047916 -0.0141211802 +P2 -0.6555656358 -0.0534854684 +PH2 -0.3280651835 -0.0277206946 +PH3 -0.3325322133 -0.0328347930 +S -0.3421827385 -0.0318861549 +S2 -0.6990817187 -0.0799918716 +SO -0.4453029862 -0.0951906955 +SO2 -0.5522375300 -0.1629624930 +Si -0.3008543507 -0.0076854003 +Si2 -0.6102306083 -0.0250911188 +Si2H6 -0.6319233510 -0.0497254693 +SiH2_1A1 -0.3097315922 -0.0176291740 +SiH2_3B1 -0.3075640871 -0.0153832428 +SiH3 -0.3124534206 -0.0208577756 +SiH4 -0.3162563540 -0.0252934030 +SiO -0.4069844592 -0.0734567575 diff --git a/Data/data_last/data_HF_pbe_VTZ b/Data/data_last/data_HF_pbe_VTZ index 00b136e..5e98ac5 100644 --- a/Data/data_last/data_HF_pbe_VTZ +++ b/Data/data_last/data_HF_pbe_VTZ @@ -1,67 +1,67 @@ -Be -0.0325670488 -0.0325670488 -BeH -0.0331262568 -0.0331262568 -C -0.0409978616 -0.0062574496 -C2H2 -0.0887381229 -0.0264584955 -C2H4 -0.0897441080 -0.0280165951 -C2H6 -0.0909767089 -0.0301758827 -CH -0.0428296821 -0.0097021713 -CH2_1A1 -0.0444554790 -0.0124629373 -CH2_3B1 -0.0421361201 -0.0102990284 -CH3 -0.0444403928 -0.0135630105 -CH3Cl -0.3862077470 -0.0471600758 -CH4 -0.0461500441 -0.0159505177 -CN -0.0968761850 -0.0292247272 -CO -0.1096412151 -0.0401155065 -CO2 -0.1747325071 -0.0703950151 -CS -0.3686074547 -0.0337496149 -Cl -0.3387979986 -0.0293352926 -Cl2 -0.6818403371 -0.0643161304 -ClF -0.4181303200 -0.0709394564 -ClO -0.4046589786 -0.0589413470 -F -0.0750066965 -0.0362583736 -F2 -0.1537543445 -0.0769768442 -H 0.0000000000 0.0000000000 -H2CO -0.1101159845 -0.0427002883 -H2O -0.0673938582 -0.0312003416 -H2O2 -0.1320961005 -0.0591805911 -H2S -0.3243586740 -0.0235527322 -H3COH -0.1119136343 -0.0452523189 -H3CSH -0.3697345595 -0.0383670426 -HCN -0.0980958529 -0.0322365046 -HCO -0.1088702527 -0.0404213969 -HCl -0.3409367869 -0.0325093662 -HF -0.0788463498 -0.0408107413 -HOCl -0.4068776212 -0.0616942918 -Li -0.0237695416 -0.0237695416 -Li2 -0.0475126856 -0.0475126856 -LiF -0.1035907213 -0.0655155922 -LiH -0.0250082992 -0.0250082992 -N -0.0467327276 -0.0101774449 -N2 -0.1070471897 -0.0378963037 -N2H4 -0.1106482528 -0.0428277683 -NH -0.0504440068 -0.0150289219 -NH2 -0.0536034959 -0.0191423227 -NH3 -0.0559669686 -0.0224471915 -NO -0.1171072564 -0.0455649826 -Na -0.2684565019 -0.2412134483 -Na2 -0.5353312513 -0.4806048390 -NaCl -0.6108882785 -0.2754377903 -O -0.0603057624 -0.0224607672 -O2 -0.1266749978 -0.0527843978 -OH -0.0642507452 -0.0273471712 -P -0.3016699783 -0.0080863128 -P2 -0.6137591195 -0.0296450503 -PH2 -0.3051899301 -0.0138991695 -PH3 -0.3061795183 -0.0160679008 -S -0.3207905084 -0.0177586565 -S2 -0.6476901375 -0.0442748511 -SO -0.3875637479 -0.0488936799 -SO2 -0.4559093366 -0.0821912865 -Si -0.2854641829 -0.0047182541 -Si2 -0.5732567296 -0.0137771402 -Si2H6 -0.5759785421 -0.0228501454 -SiH2_1A1 -0.2878614911 -0.0088401772 -SiH2_3B1 -0.2862943457 -0.0072392376 -SiH3 -0.2875187244 -0.0095946017 -SiH4 -0.2881122220 -0.0115421131 -SiO -0.3541874787 -0.0372919746 +Be -0.0309013145 -0.0309013145 +BeH -0.0316145298 -0.0316145298 +C -0.0388318069 -0.0046816952 +C2H2 -0.0841433373 -0.0224138528 +C2H4 -0.0853005505 -0.0241486902 +C2H6 -0.0868997115 -0.0266610254 +CH -0.0402553268 -0.0076047800 +CH2_1A1 -0.0416215816 -0.0100199443 +CH2_3B1 -0.0400487383 -0.0086049088 +CH3 -0.0420020051 -0.0114272905 +CH3Cl -0.3698850729 -0.0419830016 +CH4 -0.0435011721 -0.0135465301 +CN -0.0914796470 -0.0243940902 +CO -0.1038539029 -0.0347850972 +CO2 -0.1669683487 -0.0631245956 +CS -0.3514493393 -0.0282683974 +Cl -0.3237107885 -0.0251061700 +Cl2 -0.6522350554 -0.0564141738 +ClF -0.3994321930 -0.0630130291 +ClO -0.3867460827 -0.0519556694 +F -0.0713938032 -0.0326146670 +F2 -0.1460663779 -0.0690829288 +H -0.0000000000 -0.0000000000 +H2CO -0.1044833782 -0.0374104866 +H2O -0.0636792211 -0.0274880953 +H2O2 -0.1255397322 -0.0527287816 +H2S -0.3095110467 -0.0199529075 +H3COH -0.1066215516 -0.0402851003 +H3CSH -0.3541904541 -0.0344648662 +HCN -0.0928207149 -0.0274605257 +HCO -0.1034237474 -0.0353770549 +HCl -0.3257738564 -0.0281293426 +HF -0.0752834856 -0.0371338967 +HOCl -0.3894116470 -0.0551957717 +Li -0.0225237049 -0.0225237049 +Li2 -0.0448198458 -0.0448198458 +LiF -0.0985037289 -0.0602608535 +LiH -0.0235029139 -0.0235029139 +N -0.0445627146 -0.0084792507 +N2 -0.1011462516 -0.0324265470 +N2H4 -0.1053731046 -0.0379460253 +NH -0.0478115931 -0.0127343655 +NH2 -0.0506238211 -0.0163957119 +NH3 -0.0527749537 -0.0194016267 +NO -0.1109873352 -0.0397556097 +Na -0.2536086727 -0.2248984566 +Na2 -0.5055206591 -0.4478379861 +NaCl -0.5811598636 -0.2549616839 +O -0.0573115436 -0.0196897146 +O2 -0.1205776161 -0.0469040922 +OH -0.0608209062 -0.0240076645 +P -0.2877659514 -0.0060454212 +P2 -0.5850301932 -0.0243624012 +PH2 -0.2909868780 -0.0114079368 +PH3 -0.2918527102 -0.0133973054 +S -0.3061745192 -0.0145222859 +S2 -0.6188515627 -0.0379786866 +SO -0.3701804163 -0.0428536136 +SO2 -0.4367558167 -0.0745065179 +Si -0.2716784652 -0.0032063675 +Si2 -0.5457046182 -0.0106276252 +Si2H6 -0.5493713365 -0.0203449579 +SiH2_1A1 -0.2736718366 -0.0068350197 +SiH2_3B1 -0.2728468508 -0.0059770954 +SiH3 -0.2738183016 -0.0079983090 +SiH4 -0.2742005187 -0.0096508705 +SiO -0.3369993833 -0.0323472862 diff --git a/Ref/Molecules/g09/BeH.inp b/Ref/Molecules/g09/BeH.inp new file mode 100644 index 0000000..7403674 --- /dev/null +++ b/Ref/Molecules/g09/BeH.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,2 +Be +H,1,RBEH + +RBEH=1.34380733 diff --git a/Ref/Molecules/g09/BeH.xyz b/Ref/Molecules/g09/BeH.xyz new file mode 100644 index 0000000..4ff32ad --- /dev/null +++ b/Ref/Molecules/g09/BeH.xyz @@ -0,0 +1,5 @@ +0,2 +Be +H,1,RBEH + +RBEH=1.34380733 diff --git a/Ref/Molecules/g09/C2H2.inp b/Ref/Molecules/g09/C2H2.inp new file mode 100644 index 0000000..a151230 --- /dev/null +++ b/Ref/Molecules/g09/C2H2.inp @@ -0,0 +1,14 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +C +C,1,CC +X,2,1.,1,90. +H,2,CH,3,90.,1,180.,0 +X,1,1.,2,90.,3,180.,0 +H,1,CH,5,90.,2,180.,0 + +CC=1.1989086 +CH=1.06216907 diff --git a/Ref/Molecules/g09/C2H2.xyz b/Ref/Molecules/g09/C2H2.xyz new file mode 100644 index 0000000..b46143f --- /dev/null +++ b/Ref/Molecules/g09/C2H2.xyz @@ -0,0 +1,10 @@ +0,1 +C +C,1,CC +X,2,1.,1,90. +H,2,CH,3,90.,1,180.,0 +X,1,1.,2,90.,3,180.,0 +H,1,CH,5,90.,2,180.,0 + +CC=1.1989086 +CH=1.06216907 diff --git a/Ref/Molecules/g09/C2H4.inp b/Ref/Molecules/g09/C2H4.inp new file mode 100644 index 0000000..fb68fe7 --- /dev/null +++ b/Ref/Molecules/g09/C2H4.inp @@ -0,0 +1,15 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +C +C,1,RCC +H,1,RCH,2,HCC +H,1,RCH,2,HCC,3,180.,0 +H,2,RCH,1,HCC,3,0.,0 +H,2,RCH,1,HCC,3,180.,0 + +RCC=1.32718886 +RCH=1.08577456 +HCC=121.95017938 diff --git a/Ref/Molecules/g09/C2H4.xyz b/Ref/Molecules/g09/C2H4.xyz new file mode 100644 index 0000000..6afa849 --- /dev/null +++ b/Ref/Molecules/g09/C2H4.xyz @@ -0,0 +1,11 @@ +0,1 +C +C,1,RCC +H,1,RCH,2,HCC +H,1,RCH,2,HCC,3,180.,0 +H,2,RCH,1,HCC,3,0.,0 +H,2,RCH,1,HCC,3,180.,0 + +RCC=1.32718886 +RCH=1.08577456 +HCC=121.95017938 diff --git a/Ref/Molecules/g09/C2H6.inp b/Ref/Molecules/g09/C2H6.inp new file mode 100644 index 0000000..eac4fd4 --- /dev/null +++ b/Ref/Molecules/g09/C2H6.inp @@ -0,0 +1,17 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +C +C,1,AA +H,1,AH,2,HAA +H,1,AH,2,HAA,3,120.,0 +H,1,AH,2,HAA,3,-120.,0 +H,2,AH,1,HAA,3,180.,0 +H,2,AH,1,HAA,6,120.,0 +H,2,AH,1,HAA,6,-120.,0 + +AA=1.53003633 +AH=1.09484731 +HAA=111.3741399 diff --git a/Ref/Molecules/g09/C2H6.xyz b/Ref/Molecules/g09/C2H6.xyz new file mode 100644 index 0000000..b89f27b --- /dev/null +++ b/Ref/Molecules/g09/C2H6.xyz @@ -0,0 +1,13 @@ +0,1 +C +C,1,AA +H,1,AH,2,HAA +H,1,AH,2,HAA,3,120.,0 +H,1,AH,2,HAA,3,-120.,0 +H,2,AH,1,HAA,3,180.,0 +H,2,AH,1,HAA,6,120.,0 +H,2,AH,1,HAA,6,-120.,0 + +AA=1.53003633 +AH=1.09484731 +HAA=111.3741399 diff --git a/Ref/Molecules/g09/CH.inp b/Ref/Molecules/g09/CH.inp new file mode 100644 index 0000000..3dc4e13 --- /dev/null +++ b/Ref/Molecules/g09/CH.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,2 +C +H,1,RCH + +RCH=1.13062603 diff --git a/Ref/Molecules/g09/CH.xyz b/Ref/Molecules/g09/CH.xyz new file mode 100644 index 0000000..b3509f2 --- /dev/null +++ b/Ref/Molecules/g09/CH.xyz @@ -0,0 +1,5 @@ +0,2 +C +H,1,RCH + +RCH=1.13062603 diff --git a/Ref/Molecules/g09/CH2_1A1.inp b/Ref/Molecules/g09/CH2_1A1.inp new file mode 100644 index 0000000..16a0ca5 --- /dev/null +++ b/Ref/Molecules/g09/CH2_1A1.inp @@ -0,0 +1,11 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +C +H,1,CH +H,1,CH,2,HCH + +CH=1.11792921 +HCH=99.85526193 diff --git a/Ref/Molecules/g09/CH2_1A1.xyz b/Ref/Molecules/g09/CH2_1A1.xyz new file mode 100644 index 0000000..45723ac --- /dev/null +++ b/Ref/Molecules/g09/CH2_1A1.xyz @@ -0,0 +1,7 @@ +0,1 +C +H,1,CH +H,1,CH,2,HCH + +CH=1.11792921 +HCH=99.85526193 diff --git a/Ref/Molecules/g09/CH2_3B1.inp b/Ref/Molecules/g09/CH2_3B1.inp new file mode 100644 index 0000000..05e9c28 --- /dev/null +++ b/Ref/Molecules/g09/CH2_3B1.inp @@ -0,0 +1,11 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,3 +C +H,1,RCH +H,1,RCH,2,HCH + +RCH=1.08097342 +HCH=133.83742404 diff --git a/Ref/Molecules/g09/CH2_3B1.xyz b/Ref/Molecules/g09/CH2_3B1.xyz new file mode 100644 index 0000000..f95a40a --- /dev/null +++ b/Ref/Molecules/g09/CH2_3B1.xyz @@ -0,0 +1,7 @@ +0,3 +C +H,1,RCH +H,1,RCH,2,HCH + +RCH=1.08097342 +HCH=133.83742404 diff --git a/Ref/Molecules/g09/CH3.inp b/Ref/Molecules/g09/CH3.inp new file mode 100644 index 0000000..a2feed4 --- /dev/null +++ b/Ref/Molecules/g09/CH3.inp @@ -0,0 +1,10 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,2 +C +H,1,CH +H,1,CH,2,120. +H,1,CH,2,120.,3,180.,0 +CH=1.08130823 diff --git a/Ref/Molecules/g09/CH3.xyz b/Ref/Molecules/g09/CH3.xyz new file mode 100644 index 0000000..094bd8b --- /dev/null +++ b/Ref/Molecules/g09/CH3.xyz @@ -0,0 +1,6 @@ +0,2 +C +H,1,CH +H,1,CH,2,120. +H,1,CH,2,120.,3,180.,0 +CH=1.08130823 diff --git a/Ref/Molecules/g09/CH3Cl.inp b/Ref/Molecules/g09/CH3Cl.inp new file mode 100644 index 0000000..21130bf --- /dev/null +++ b/Ref/Molecules/g09/CH3Cl.inp @@ -0,0 +1,14 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +C +Cl,1,CCl +H,1,CH,2,HCCl +H,1,CH,2,HCCl,3,120.,0 +H,1,CH,2,HCCl,3,240.,0 + +CCl=1.79885648 +CH=1.08881113 +HCCl=108.3077969 diff --git a/Ref/Molecules/g09/CH3Cl.xyz b/Ref/Molecules/g09/CH3Cl.xyz new file mode 100644 index 0000000..388aac6 --- /dev/null +++ b/Ref/Molecules/g09/CH3Cl.xyz @@ -0,0 +1,10 @@ +0,1 +C +Cl,1,CCl +H,1,CH,2,HCCl +H,1,CH,2,HCCl,3,120.,0 +H,1,CH,2,HCCl,3,240.,0 + +CCl=1.79885648 +CH=1.08881113 +HCCl=108.3077969 diff --git a/Ref/Molecules/g09/CH3SH.inp b/Ref/Molecules/g09/CH3SH.inp new file mode 100644 index 0000000..be71f48 --- /dev/null +++ b/Ref/Molecules/g09/CH3SH.inp @@ -0,0 +1,21 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/Ref/Molecules/g09/CH3SH.xyz b/Ref/Molecules/g09/CH3SH.xyz new file mode 100644 index 0000000..65caa4b --- /dev/null +++ b/Ref/Molecules/g09/CH3SH.xyz @@ -0,0 +1,17 @@ +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/Ref/Molecules/g09/CH4.inp b/Ref/Molecules/g09/CH4.inp new file mode 100644 index 0000000..e5592e9 --- /dev/null +++ b/Ref/Molecules/g09/CH4.inp @@ -0,0 +1,12 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +C +H,1,RCH +H,1,RCH,2,109.47122063 +H,1,RCH,2,109.47122063,3,109.47122063,1 +H,1,RCH,2,109.47122063,3,109.47122063,-1 + +RCH=1.09185419 diff --git a/Ref/Molecules/g09/CH4.xyz b/Ref/Molecules/g09/CH4.xyz new file mode 100644 index 0000000..3895f06 --- /dev/null +++ b/Ref/Molecules/g09/CH4.xyz @@ -0,0 +1,8 @@ +0,1 +C +H,1,RCH +H,1,RCH,2,109.47122063 +H,1,RCH,2,109.47122063,3,109.47122063,1 +H,1,RCH,2,109.47122063,3,109.47122063,-1 + +RCH=1.09185419 diff --git a/Ref/Molecules/g09/CH4O.inp b/Ref/Molecules/g09/CH4O.inp new file mode 100644 index 0000000..787435e --- /dev/null +++ b/Ref/Molecules/g09/CH4O.inp @@ -0,0 +1,21 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/Ref/Molecules/g09/CH4O.xyz b/Ref/Molecules/g09/CH4O.xyz new file mode 100644 index 0000000..f43b194 --- /dev/null +++ b/Ref/Molecules/g09/CH4O.xyz @@ -0,0 +1,17 @@ +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/Ref/Molecules/g09/CN.inp b/Ref/Molecules/g09/CN.inp new file mode 100644 index 0000000..6110e22 --- /dev/null +++ b/Ref/Molecules/g09/CN.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,2 +C +N,1,R + +R=1.16945125 diff --git a/Ref/Molecules/g09/CN.xyz b/Ref/Molecules/g09/CN.xyz new file mode 100644 index 0000000..c968479 --- /dev/null +++ b/Ref/Molecules/g09/CN.xyz @@ -0,0 +1,5 @@ +0,2 +C +N,1,R + +R=1.16945125 diff --git a/Ref/Molecules/g09/CO.inp b/Ref/Molecules/g09/CO.inp new file mode 100644 index 0000000..eaf0f46 --- /dev/null +++ b/Ref/Molecules/g09/CO.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +O +C,1,RCO + +RCO=1.1309114 diff --git a/Ref/Molecules/g09/CO.xyz b/Ref/Molecules/g09/CO.xyz new file mode 100644 index 0000000..9ad27e9 --- /dev/null +++ b/Ref/Molecules/g09/CO.xyz @@ -0,0 +1,5 @@ +0,1 +O +C,1,RCO + +RCO=1.1309114 diff --git a/Ref/Molecules/g09/CO2.inp b/Ref/Molecules/g09/CO2.inp new file mode 100644 index 0000000..1c857a2 --- /dev/null +++ b/Ref/Molecules/g09/CO2.inp @@ -0,0 +1,11 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +C +O,1,R +X,1,1.,2,90. +O,1,R,3,90.,2,180.,0 + +R=1.16287946 diff --git a/Ref/Molecules/g09/CO2.xyz b/Ref/Molecules/g09/CO2.xyz new file mode 100644 index 0000000..d4fe15f --- /dev/null +++ b/Ref/Molecules/g09/CO2.xyz @@ -0,0 +1,7 @@ +0,1 +C +O,1,R +X,1,1.,2,90. +O,1,R,3,90.,2,180.,0 + +R=1.16287946 diff --git a/Ref/Molecules/g09/CS.inp b/Ref/Molecules/g09/CS.inp new file mode 100644 index 0000000..113ed64 --- /dev/null +++ b/Ref/Molecules/g09/CS.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +C +S,1,CS + +CS=1.54093216 diff --git a/Ref/Molecules/g09/CS.xyz b/Ref/Molecules/g09/CS.xyz new file mode 100644 index 0000000..f7bc3f2 --- /dev/null +++ b/Ref/Molecules/g09/CS.xyz @@ -0,0 +1,5 @@ +0,1 +C +S,1,CS + +CS=1.54093216 diff --git a/Ref/Molecules/g09/Cl2.inp b/Ref/Molecules/g09/Cl2.inp new file mode 100644 index 0000000..0e33216 --- /dev/null +++ b/Ref/Molecules/g09/Cl2.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +Cl +Cl,1,R + +R=2.01648224 diff --git a/Ref/Molecules/g09/Cl2.xyz b/Ref/Molecules/g09/Cl2.xyz new file mode 100644 index 0000000..85261f1 --- /dev/null +++ b/Ref/Molecules/g09/Cl2.xyz @@ -0,0 +1,5 @@ +0,1 +Cl +Cl,1,R + +R=2.01648224 diff --git a/Ref/Molecules/g09/ClF.inp b/Ref/Molecules/g09/ClF.inp new file mode 100644 index 0000000..f2ca87f --- /dev/null +++ b/Ref/Molecules/g09/ClF.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +F +Cl,1,R1 + +R1=1.64275079 diff --git a/Ref/Molecules/g09/ClF.xyz b/Ref/Molecules/g09/ClF.xyz new file mode 100644 index 0000000..c6102ea --- /dev/null +++ b/Ref/Molecules/g09/ClF.xyz @@ -0,0 +1,5 @@ +0,1 +F +Cl,1,R1 + +R1=1.64275079 diff --git a/Ref/Molecules/g09/ClO.inp b/Ref/Molecules/g09/ClO.inp new file mode 100644 index 0000000..4a16acf --- /dev/null +++ b/Ref/Molecules/g09/ClO.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,2 +Cl +O,1,R + +R=1.59262773 diff --git a/Ref/Molecules/g09/ClO.xyz b/Ref/Molecules/g09/ClO.xyz new file mode 100644 index 0000000..880a367 --- /dev/null +++ b/Ref/Molecules/g09/ClO.xyz @@ -0,0 +1,5 @@ +0,2 +Cl +O,1,R + +R=1.59262773 diff --git a/Ref/Molecules/g09/F2.inp b/Ref/Molecules/g09/F2.inp new file mode 100644 index 0000000..ca3ab92 --- /dev/null +++ b/Ref/Molecules/g09/F2.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +F +F,1,FF + +FF=1.38792514 diff --git a/Ref/Molecules/g09/F2.xyz b/Ref/Molecules/g09/F2.xyz new file mode 100644 index 0000000..987043f --- /dev/null +++ b/Ref/Molecules/g09/F2.xyz @@ -0,0 +1,5 @@ +0,1 +F +F,1,FF + +FF=1.38792514 diff --git a/Ref/Molecules/g09/H2CO.inp b/Ref/Molecules/g09/H2CO.inp new file mode 100644 index 0000000..a9c25be --- /dev/null +++ b/Ref/Molecules/g09/H2CO.inp @@ -0,0 +1,13 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +O +C,1,RCO +H,2,RH,1,THETA +H,2,RH,1,THETA,3,180.,0 + +RCO=1.19995954 +THETA=122.47953272 +RH=1.1108676 diff --git a/Ref/Molecules/g09/H2CO.xyz b/Ref/Molecules/g09/H2CO.xyz new file mode 100644 index 0000000..4317c1b --- /dev/null +++ b/Ref/Molecules/g09/H2CO.xyz @@ -0,0 +1,9 @@ +0,1 +O +C,1,RCO +H,2,RH,1,THETA +H,2,RH,1,THETA,3,180.,0 + +RCO=1.19995954 +THETA=122.47953272 +RH=1.1108676 diff --git a/Ref/Molecules/g09/H2O.inp b/Ref/Molecules/g09/H2O.inp new file mode 100644 index 0000000..fce626d --- /dev/null +++ b/Ref/Molecules/g09/H2O.inp @@ -0,0 +1,11 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +O +H,1,OH +H,1,OH,2,HOH + +OH=0.96210248 +HOH=103.71685008 diff --git a/Ref/Molecules/g09/H2O.xyz b/Ref/Molecules/g09/H2O.xyz new file mode 100644 index 0000000..acb9d7a --- /dev/null +++ b/Ref/Molecules/g09/H2O.xyz @@ -0,0 +1,7 @@ +0,1 +O +H,1,OH +H,1,OH,2,HOH + +OH=0.96210248 +HOH=103.71685008 diff --git a/Ref/Molecules/g09/H2O2.inp b/Ref/Molecules/g09/H2O2.inp new file mode 100644 index 0000000..81e30da --- /dev/null +++ b/Ref/Molecules/g09/H2O2.inp @@ -0,0 +1,14 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +O +O,1,AA +H,1,AH4,2,H4AA +H,2,AH4,1,H4AA,3,H4AAH8,0 + +AA=1.44582784 +AH4=0.9672488 +H4AA=100.44937014 +H4AAH8=112.33679746 diff --git a/Ref/Molecules/g09/H2O2.xyz b/Ref/Molecules/g09/H2O2.xyz new file mode 100644 index 0000000..a8cdcc4 --- /dev/null +++ b/Ref/Molecules/g09/H2O2.xyz @@ -0,0 +1,10 @@ +0,1 +O +O,1,AA +H,1,AH4,2,H4AA +H,2,AH4,1,H4AA,3,H4AAH8,0 + +AA=1.44582784 +AH4=0.9672488 +H4AA=100.44937014 +H4AAH8=112.33679746 diff --git a/Ref/Molecules/g09/H2S.inp b/Ref/Molecules/g09/H2S.inp new file mode 100644 index 0000000..a5c8cb9 --- /dev/null +++ b/Ref/Molecules/g09/H2S.inp @@ -0,0 +1,12 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +S +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.34531822 +A=46.20925632 diff --git a/Ref/Molecules/g09/H2S.xyz b/Ref/Molecules/g09/H2S.xyz new file mode 100644 index 0000000..efbb13f --- /dev/null +++ b/Ref/Molecules/g09/H2S.xyz @@ -0,0 +1,8 @@ +0,1 +S +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.34531822 +A=46.20925632 diff --git a/Ref/Molecules/g09/H3COH.inp b/Ref/Molecules/g09/H3COH.inp new file mode 100644 index 0000000..787435e --- /dev/null +++ b/Ref/Molecules/g09/H3COH.inp @@ -0,0 +1,21 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/Ref/Molecules/g09/H3COH.xyz b/Ref/Molecules/g09/H3COH.xyz new file mode 100644 index 0000000..f43b194 --- /dev/null +++ b/Ref/Molecules/g09/H3COH.xyz @@ -0,0 +1,17 @@ +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/Ref/Molecules/g09/H3CSH.inp b/Ref/Molecules/g09/H3CSH.inp new file mode 100644 index 0000000..be71f48 --- /dev/null +++ b/Ref/Molecules/g09/H3CSH.inp @@ -0,0 +1,21 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/Ref/Molecules/g09/H3CSH.xyz b/Ref/Molecules/g09/H3CSH.xyz new file mode 100644 index 0000000..65caa4b --- /dev/null +++ b/Ref/Molecules/g09/H3CSH.xyz @@ -0,0 +1,17 @@ +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/Ref/Molecules/g09/HCN.inp b/Ref/Molecules/g09/HCN.inp new file mode 100644 index 0000000..aa33c79 --- /dev/null +++ b/Ref/Molecules/g09/HCN.inp @@ -0,0 +1,12 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +C +N,1,AB +X,1,1.,2,90. +H,1,AH,3,90.,2,180.,0 + +AB=1.15174191 +AH=1.06658792 diff --git a/Ref/Molecules/g09/HCN.xyz b/Ref/Molecules/g09/HCN.xyz new file mode 100644 index 0000000..8517cd0 --- /dev/null +++ b/Ref/Molecules/g09/HCN.xyz @@ -0,0 +1,8 @@ +0,1 +C +N,1,AB +X,1,1.,2,90. +H,1,AH,3,90.,2,180.,0 + +AB=1.15174191 +AH=1.06658792 diff --git a/Ref/Molecules/g09/HCO.inp b/Ref/Molecules/g09/HCO.inp new file mode 100644 index 0000000..267bc3a --- /dev/null +++ b/Ref/Molecules/g09/HCO.inp @@ -0,0 +1,12 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,2 +C +O,1,CO +H,1,CH,2,HCO + +CO=1.17621067 +CH=1.12859543 +HCO=124.03532275 diff --git a/Ref/Molecules/g09/HCO.xyz b/Ref/Molecules/g09/HCO.xyz new file mode 100644 index 0000000..d2b7124 --- /dev/null +++ b/Ref/Molecules/g09/HCO.xyz @@ -0,0 +1,8 @@ +0,2 +C +O,1,CO +H,1,CH,2,HCO + +CO=1.17621067 +CH=1.12859543 +HCO=124.03532275 diff --git a/Ref/Molecules/g09/HCl.inp b/Ref/Molecules/g09/HCl.inp new file mode 100644 index 0000000..9c3565e --- /dev/null +++ b/Ref/Molecules/g09/HCl.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +Cl +H,1,R + +R=1.28367324 diff --git a/Ref/Molecules/g09/HCl.xyz b/Ref/Molecules/g09/HCl.xyz new file mode 100644 index 0000000..3fd1528 --- /dev/null +++ b/Ref/Molecules/g09/HCl.xyz @@ -0,0 +1,5 @@ +0,1 +Cl +H,1,R + +R=1.28367324 diff --git a/Ref/Molecules/g09/HF.inp b/Ref/Molecules/g09/HF.inp new file mode 100644 index 0000000..75a5203 --- /dev/null +++ b/Ref/Molecules/g09/HF.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +F +H,1,R + +R=0.91945793 diff --git a/Ref/Molecules/g09/HF.xyz b/Ref/Molecules/g09/HF.xyz new file mode 100644 index 0000000..9881cf2 --- /dev/null +++ b/Ref/Molecules/g09/HF.xyz @@ -0,0 +1,5 @@ +0,1 +F +H,1,R + +R=0.91945793 diff --git a/Ref/Molecules/g09/HOCl.inp b/Ref/Molecules/g09/HOCl.inp new file mode 100644 index 0000000..022daa8 --- /dev/null +++ b/Ref/Molecules/g09/HOCl.inp @@ -0,0 +1,12 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +O +H,1,OH +Cl,1,OCl,2,HOCl + +OH=0.96804646 +OCl=1.7074574 +HOCl=102.46612245 diff --git a/Ref/Molecules/g09/HOCl.xyz b/Ref/Molecules/g09/HOCl.xyz new file mode 100644 index 0000000..f5571d8 --- /dev/null +++ b/Ref/Molecules/g09/HOCl.xyz @@ -0,0 +1,8 @@ +0,1 +O +H,1,OH +Cl,1,OCl,2,HOCl + +OH=0.96804646 +OCl=1.7074574 +HOCl=102.46612245 diff --git a/Ref/Molecules/g09/Li2.inp b/Ref/Molecules/g09/Li2.inp new file mode 100644 index 0000000..f227557 --- /dev/null +++ b/Ref/Molecules/g09/Li2.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +Li +Li,1,R + +R=2.72127987 diff --git a/Ref/Molecules/g09/Li2.xyz b/Ref/Molecules/g09/Li2.xyz new file mode 100644 index 0000000..b5c5ead --- /dev/null +++ b/Ref/Molecules/g09/Li2.xyz @@ -0,0 +1,5 @@ +0,1 +Li +Li,1,R + +R=2.72127987 diff --git a/Ref/Molecules/g09/LiF.inp b/Ref/Molecules/g09/LiF.inp new file mode 100644 index 0000000..24ef385 --- /dev/null +++ b/Ref/Molecules/g09/LiF.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +Li +F,1,LiF + +LiF=1.56359565 diff --git a/Ref/Molecules/g09/LiF.xyz b/Ref/Molecules/g09/LiF.xyz new file mode 100644 index 0000000..e63c816 --- /dev/null +++ b/Ref/Molecules/g09/LiF.xyz @@ -0,0 +1,5 @@ +0,1 +Li +F,1,LiF + +LiF=1.56359565 diff --git a/Ref/Molecules/g09/LiH.inp b/Ref/Molecules/g09/LiH.inp new file mode 100644 index 0000000..d6a438e --- /dev/null +++ b/Ref/Molecules/g09/LiH.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +Li +H,1,R + +R=1.61452972 diff --git a/Ref/Molecules/g09/LiH.xyz b/Ref/Molecules/g09/LiH.xyz new file mode 100644 index 0000000..34243f8 --- /dev/null +++ b/Ref/Molecules/g09/LiH.xyz @@ -0,0 +1,5 @@ +0,1 +Li +H,1,R + +R=1.61452972 diff --git a/Ref/Molecules/g09/N2.inp b/Ref/Molecules/g09/N2.inp new file mode 100644 index 0000000..6afbb3a --- /dev/null +++ b/Ref/Molecules/g09/N2.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +N +N,1,NN + +NN=1.0987918 diff --git a/Ref/Molecules/g09/N2.xyz b/Ref/Molecules/g09/N2.xyz new file mode 100644 index 0000000..f51758e --- /dev/null +++ b/Ref/Molecules/g09/N2.xyz @@ -0,0 +1,5 @@ +0,1 +N +N,1,NN + +NN=1.0987918 diff --git a/Ref/Molecules/g09/N2H4.inp b/Ref/Molecules/g09/N2H4.inp new file mode 100644 index 0000000..5475926 --- /dev/null +++ b/Ref/Molecules/g09/N2H4.inp @@ -0,0 +1,19 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +N +N,1,AA +H,1,AH4,2,H4AA +H,1,AH5,2,H5AA,3,H4AH5,1 +H,2,AH4,1,H4AA,3,H4AAH7,0 +H,2,AH5,1,H5AA,5,H4AH5,1 + +AA=1.43687706 +AH4=1.01893091 +AH5=1.01495037 +H4AA=111.61361711 +H5AA=106.79854321 +H4AH5=106.64730213 +H4AAH7=27.6651151 diff --git a/Ref/Molecules/g09/N2H4.xyz b/Ref/Molecules/g09/N2H4.xyz new file mode 100644 index 0000000..598292d --- /dev/null +++ b/Ref/Molecules/g09/N2H4.xyz @@ -0,0 +1,15 @@ +0,1 +N +N,1,AA +H,1,AH4,2,H4AA +H,1,AH5,2,H5AA,3,H4AH5,1 +H,2,AH4,1,H4AA,3,H4AAH7,0 +H,2,AH5,1,H5AA,5,H4AH5,1 + +AA=1.43687706 +AH4=1.01893091 +AH5=1.01495037 +H4AA=111.61361711 +H5AA=106.79854321 +H4AH5=106.64730213 +H4AAH7=27.6651151 diff --git a/Ref/Molecules/g09/NH.inp b/Ref/Molecules/g09/NH.inp new file mode 100644 index 0000000..5472eeb --- /dev/null +++ b/Ref/Molecules/g09/NH.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,3 +N +H,1,RNH + +RNH=1.0447328 diff --git a/Ref/Molecules/g09/NH.xyz b/Ref/Molecules/g09/NH.xyz new file mode 100644 index 0000000..d2f8a7c --- /dev/null +++ b/Ref/Molecules/g09/NH.xyz @@ -0,0 +1,5 @@ +0,3 +N +H,1,RNH + +RNH=1.0447328 diff --git a/Ref/Molecules/g09/NH2.inp b/Ref/Molecules/g09/NH2.inp new file mode 100644 index 0000000..c0a3e2f --- /dev/null +++ b/Ref/Molecules/g09/NH2.inp @@ -0,0 +1,11 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,2 +N +H,1,RBH +H,1,RBH,2,HBH + +RBH=1.03128471 +HBH=101.91770685 diff --git a/Ref/Molecules/g09/NH2.xyz b/Ref/Molecules/g09/NH2.xyz new file mode 100644 index 0000000..58da34c --- /dev/null +++ b/Ref/Molecules/g09/NH2.xyz @@ -0,0 +1,7 @@ +0,2 +N +H,1,RBH +H,1,RBH,2,HBH + +RBH=1.03128471 +HBH=101.91770685 diff --git a/Ref/Molecules/g09/NH3.inp b/Ref/Molecules/g09/NH3.inp new file mode 100644 index 0000000..a23aca0 --- /dev/null +++ b/Ref/Molecules/g09/NH3.inp @@ -0,0 +1,13 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +N +X,1,1. +H,1,RNH,2,XNH +H,1,RNH,2,XNH,3,120.,0 +H,1,RNH,2,XNH,3,240.,0 + +RNH=1.01719433 +XNH=113.26166981 diff --git a/Ref/Molecules/g09/NH3.xyz b/Ref/Molecules/g09/NH3.xyz new file mode 100644 index 0000000..783f042 --- /dev/null +++ b/Ref/Molecules/g09/NH3.xyz @@ -0,0 +1,9 @@ +0,1 +N +X,1,1. +H,1,RNH,2,XNH +H,1,RNH,2,XNH,3,120.,0 +H,1,RNH,2,XNH,3,240.,0 + +RNH=1.01719433 +XNH=113.26166981 diff --git a/Ref/Molecules/g09/NO.inp b/Ref/Molecules/g09/NO.inp new file mode 100644 index 0000000..382a075 --- /dev/null +++ b/Ref/Molecules/g09/NO.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,2 +N +O,1,r + +r=1.15122729 diff --git a/Ref/Molecules/g09/NO.xyz b/Ref/Molecules/g09/NO.xyz new file mode 100644 index 0000000..1f86f39 --- /dev/null +++ b/Ref/Molecules/g09/NO.xyz @@ -0,0 +1,5 @@ +0,2 +N +O,1,r + +r=1.15122729 diff --git a/Ref/Molecules/g09/Na2.inp b/Ref/Molecules/g09/Na2.inp new file mode 100644 index 0000000..0636543 --- /dev/null +++ b/Ref/Molecules/g09/Na2.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +Na +Na,1,R + +R=3.0149584 diff --git a/Ref/Molecules/g09/Na2.xyz b/Ref/Molecules/g09/Na2.xyz new file mode 100644 index 0000000..ff75052 --- /dev/null +++ b/Ref/Molecules/g09/Na2.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Na,1,R + +R=3.0149584 diff --git a/Ref/Molecules/g09/NaCl.inp b/Ref/Molecules/g09/NaCl.inp new file mode 100644 index 0000000..a2a2684 --- /dev/null +++ b/Ref/Molecules/g09/NaCl.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +Na +Cl,1,NaCl + +NaCl=2.3607642 diff --git a/Ref/Molecules/g09/NaCl.xyz b/Ref/Molecules/g09/NaCl.xyz new file mode 100644 index 0000000..e2798f9 --- /dev/null +++ b/Ref/Molecules/g09/NaCl.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Cl,1,NaCl + +NaCl=2.3607642 diff --git a/Ref/Molecules/g09/O2.inp b/Ref/Molecules/g09/O2.inp new file mode 100644 index 0000000..bbfaa3d --- /dev/null +++ b/Ref/Molecules/g09/O2.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,3 +O +O,1,r + +r=1.20639068 diff --git a/Ref/Molecules/g09/O2.xyz b/Ref/Molecules/g09/O2.xyz new file mode 100644 index 0000000..bb98a4e --- /dev/null +++ b/Ref/Molecules/g09/O2.xyz @@ -0,0 +1,5 @@ +0,3 +O +O,1,r + +r=1.20639068 diff --git a/Ref/Molecules/g09/OH.inp b/Ref/Molecules/g09/OH.inp new file mode 100644 index 0000000..b8e455b --- /dev/null +++ b/Ref/Molecules/g09/OH.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,2 +O +H,1,ROH + +ROH=0.97613331 diff --git a/Ref/Molecules/g09/OH.xyz b/Ref/Molecules/g09/OH.xyz new file mode 100644 index 0000000..76ec52a --- /dev/null +++ b/Ref/Molecules/g09/OH.xyz @@ -0,0 +1,5 @@ +0,2 +O +H,1,ROH + +ROH=0.97613331 diff --git a/Ref/Molecules/g09/P2.inp b/Ref/Molecules/g09/P2.inp new file mode 100644 index 0000000..53d2333 --- /dev/null +++ b/Ref/Molecules/g09/P2.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +P +P,1,PP + +PP=1.8953162 diff --git a/Ref/Molecules/g09/P2.xyz b/Ref/Molecules/g09/P2.xyz new file mode 100644 index 0000000..c26204e --- /dev/null +++ b/Ref/Molecules/g09/P2.xyz @@ -0,0 +1,5 @@ +0,1 +P +P,1,PP + +PP=1.8953162 diff --git a/Ref/Molecules/g09/PH2.inp b/Ref/Molecules/g09/PH2.inp new file mode 100644 index 0000000..fa507d3 --- /dev/null +++ b/Ref/Molecules/g09/PH2.inp @@ -0,0 +1,12 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,2 +P +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.42692167 +A=45.79311753 diff --git a/Ref/Molecules/g09/PH2.xyz b/Ref/Molecules/g09/PH2.xyz new file mode 100644 index 0000000..0275b1f --- /dev/null +++ b/Ref/Molecules/g09/PH2.xyz @@ -0,0 +1,8 @@ +0,2 +P +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.42692167 +A=45.79311753 diff --git a/Ref/Molecules/g09/PH3.inp b/Ref/Molecules/g09/PH3.inp new file mode 100644 index 0000000..beebba7 --- /dev/null +++ b/Ref/Molecules/g09/PH3.inp @@ -0,0 +1,13 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +P +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.42205572 +BETA=122.9486097 diff --git a/Ref/Molecules/g09/PH3.xyz b/Ref/Molecules/g09/PH3.xyz new file mode 100644 index 0000000..20b547a --- /dev/null +++ b/Ref/Molecules/g09/PH3.xyz @@ -0,0 +1,9 @@ +0,1 +P +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.42205572 +BETA=122.9486097 diff --git a/Ref/Molecules/g09/S2.inp b/Ref/Molecules/g09/S2.inp new file mode 100644 index 0000000..7eb3ccc --- /dev/null +++ b/Ref/Molecules/g09/S2.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,3 +S +S,1,R + +R=1.91215538 diff --git a/Ref/Molecules/g09/S2.xyz b/Ref/Molecules/g09/S2.xyz new file mode 100644 index 0000000..308489a --- /dev/null +++ b/Ref/Molecules/g09/S2.xyz @@ -0,0 +1,5 @@ +0,3 +S +S,1,R + +R=1.91215538 diff --git a/Ref/Molecules/g09/SO.inp b/Ref/Molecules/g09/SO.inp new file mode 100644 index 0000000..ca56747 --- /dev/null +++ b/Ref/Molecules/g09/SO.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,3 +O +S,1,OS + +OS=1.49681906 diff --git a/Ref/Molecules/g09/SO.xyz b/Ref/Molecules/g09/SO.xyz new file mode 100644 index 0000000..a33a9f8 --- /dev/null +++ b/Ref/Molecules/g09/SO.xyz @@ -0,0 +1,5 @@ +0,3 +O +S,1,OS + +OS=1.49681906 diff --git a/Ref/Molecules/g09/SO2.inp b/Ref/Molecules/g09/SO2.inp new file mode 100644 index 0000000..3873e46 --- /dev/null +++ b/Ref/Molecules/g09/SO2.inp @@ -0,0 +1,11 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +S +O,1,SO +O,1,SO,2,OSO + +SO=1.44255426 +OSO=119.22404594 diff --git a/Ref/Molecules/g09/SO2.xyz b/Ref/Molecules/g09/SO2.xyz new file mode 100644 index 0000000..871d47f --- /dev/null +++ b/Ref/Molecules/g09/SO2.xyz @@ -0,0 +1,7 @@ +0,1 +S +O,1,SO +O,1,SO,2,OSO + +SO=1.44255426 +OSO=119.22404594 diff --git a/Ref/Molecules/g09/Si2.inp b/Ref/Molecules/g09/Si2.inp new file mode 100644 index 0000000..f8b5aad --- /dev/null +++ b/Ref/Molecules/g09/Si2.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,3 +Si +Si,1,R + +R=2.27042797 diff --git a/Ref/Molecules/g09/Si2.xyz b/Ref/Molecules/g09/Si2.xyz new file mode 100644 index 0000000..dda436d --- /dev/null +++ b/Ref/Molecules/g09/Si2.xyz @@ -0,0 +1,5 @@ +0,3 +Si +Si,1,R + +R=2.27042797 diff --git a/Ref/Molecules/g09/Si2H6.inp b/Ref/Molecules/g09/Si2H6.inp new file mode 100644 index 0000000..ee2e3f4 --- /dev/null +++ b/Ref/Molecules/g09/Si2H6.inp @@ -0,0 +1,17 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +Si +Si,1,R +H,1,SIH,2,SICC +H,1,SIH,2,SICC,3,120.,0 +H,1,SIH,2,SICC,3,-120.,0 +H,2,SIH,1,SICC,3,180.,0 +H,2,SIH,1,SICC,6,120.,0 +H,2,SIH,1,SICC,6,-120.,0 + +SICC=110.49912192 +SIH=1.48548901 +R=2.35421744 diff --git a/Ref/Molecules/g09/Si2H6.xyz b/Ref/Molecules/g09/Si2H6.xyz new file mode 100644 index 0000000..274aac7 --- /dev/null +++ b/Ref/Molecules/g09/Si2H6.xyz @@ -0,0 +1,13 @@ +0,1 +Si +Si,1,R +H,1,SIH,2,SICC +H,1,SIH,2,SICC,3,120.,0 +H,1,SIH,2,SICC,3,-120.,0 +H,2,SIH,1,SICC,3,180.,0 +H,2,SIH,1,SICC,6,120.,0 +H,2,SIH,1,SICC,6,-120.,0 + +SICC=110.49912192 +SIH=1.48548901 +R=2.35421744 diff --git a/Ref/Molecules/g09/SiH2_1A1.inp b/Ref/Molecules/g09/SiH2_1A1.inp new file mode 100644 index 0000000..624e566 --- /dev/null +++ b/Ref/Molecules/g09/SiH2_1A1.inp @@ -0,0 +1,12 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.52561661 +A=45.67372696 diff --git a/Ref/Molecules/g09/SiH2_1A1.xyz b/Ref/Molecules/g09/SiH2_1A1.xyz new file mode 100644 index 0000000..28709e2 --- /dev/null +++ b/Ref/Molecules/g09/SiH2_1A1.xyz @@ -0,0 +1,8 @@ +0,1 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.52561661 +A=45.67372696 diff --git a/Ref/Molecules/g09/SiH2_3B1.inp b/Ref/Molecules/g09/SiH2_3B1.inp new file mode 100644 index 0000000..4d297f6 --- /dev/null +++ b/Ref/Molecules/g09/SiH2_3B1.inp @@ -0,0 +1,12 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,3 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.48656291 +A=59.20730743 diff --git a/Ref/Molecules/g09/SiH2_3B1.xyz b/Ref/Molecules/g09/SiH2_3B1.xyz new file mode 100644 index 0000000..f168c72 --- /dev/null +++ b/Ref/Molecules/g09/SiH2_3B1.xyz @@ -0,0 +1,8 @@ +0,3 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.48656291 +A=59.20730743 diff --git a/Ref/Molecules/g09/SiH3.inp b/Ref/Molecules/g09/SiH3.inp new file mode 100644 index 0000000..bb1f88b --- /dev/null +++ b/Ref/Molecules/g09/SiH3.inp @@ -0,0 +1,13 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,2 +Si +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.48480778 +BETA=107.89090342 diff --git a/Ref/Molecules/g09/SiH3.xyz b/Ref/Molecules/g09/SiH3.xyz new file mode 100644 index 0000000..a723889 --- /dev/null +++ b/Ref/Molecules/g09/SiH3.xyz @@ -0,0 +1,9 @@ +0,2 +Si +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.48480778 +BETA=107.89090342 diff --git a/Ref/Molecules/g09/SiH4.inp b/Ref/Molecules/g09/SiH4.inp new file mode 100644 index 0000000..899c553 --- /dev/null +++ b/Ref/Molecules/g09/SiH4.inp @@ -0,0 +1,12 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +Si +H,1,R +H,1,R,2,109.47122063 +H,1,R,2,109.47122063,3,120.,0 +H,1,R,2,109.47122063,3,-120.,0 + +R=1.48241986 diff --git a/Ref/Molecules/g09/SiH4.xyz b/Ref/Molecules/g09/SiH4.xyz new file mode 100644 index 0000000..709b96c --- /dev/null +++ b/Ref/Molecules/g09/SiH4.xyz @@ -0,0 +1,8 @@ +0,1 +Si +H,1,R +H,1,R,2,109.47122063 +H,1,R,2,109.47122063,3,120.,0 +H,1,R,2,109.47122063,3,-120.,0 + +R=1.48241986 diff --git a/Ref/Molecules/g09/SiO.inp b/Ref/Molecules/g09/SiO.inp new file mode 100644 index 0000000..744c06f --- /dev/null +++ b/Ref/Molecules/g09/SiO.inp @@ -0,0 +1,9 @@ +#p CCSD(T) cc-pVDZ + +G2 + +0,1 +Si +O,1,sio + +sio=1.51282579 diff --git a/Ref/Molecules/g09/SiO.xyz b/Ref/Molecules/g09/SiO.xyz new file mode 100644 index 0000000..a8d5aab --- /dev/null +++ b/Ref/Molecules/g09/SiO.xyz @@ -0,0 +1,5 @@ +0,1 +Si +O,1,sio + +sio=1.51282579 diff --git a/Ref/Molecules/g09/ccsdt_fc.template b/Ref/Molecules/g09/ccsdt_fc.template new file mode 100644 index 0000000..d0a2a25 --- /dev/null +++ b/Ref/Molecules/g09/ccsdt_fc.template @@ -0,0 +1,4 @@ +#p CCSD(T) cc-pVDZ + +G2 + diff --git a/Ref/Molecules/g09/create_input.sh b/Ref/Molecules/g09/create_input.sh new file mode 100755 index 0000000..4292da5 --- /dev/null +++ b/Ref/Molecules/g09/create_input.sh @@ -0,0 +1,9 @@ +#! /bin/bash + +BASIS=$1 + +for XYZ in $( ls *.xyz ); do + MOL=${XYZ%.*} + cat ccsdt_fc.template ${MOL}.xyz > ${MOL}.inp +done +