diff --git a/basis/AUG-CC-PVTZ.BAS b/basis/AUG-CC-PVTZ.BAS new file mode 100644 index 00000000..c7bee575 --- /dev/null +++ b/basis/AUG-CC-PVTZ.BAS @@ -0,0 +1,2182 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version v0.9.1 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pVTZ +! Description: aug-cc-pVTZ +! Role: orbital +! Version: 1 (Data from ccRepo/Grant Hill) +!---------------------------------------------------------------------- +! Available elements: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar +! 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Basis Set Exchange +! Version v0.9.1 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-pc-1 +! Description: aug-pc-1 +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- +! Available elements: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K +! Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr +!---------------------------------------------------------------------- + + +H 0 +S 3 1.00 + 0.122520D+02 0.228220D-01 + 0.186870D+01 0.155640D+00 + 0.418210D+00 0.488980D+00 +S 1 1.00 + 0.106100D+00 0.100000D+01 +S 1 1.00 + 0.256280D-01 0.100000D+01 +P 1 1.00 + 0.100000D+01 0.100000D+01 +P 1 1.00 + 0.768840D-01 0.100000D+01 +**** +He 0 +S 3 1.00 + 0.368650D+02 0.130620D-01 + 0.558020D+01 0.834910D-01 + 0.119170D+01 0.238740D+00 +S 1 1.00 + 0.268920D+00 0.100000D+01 +S 1 1.00 + 0.580700D-01 0.100000D+01 +P 1 1.00 + 0.145000D+01 0.100000D+01 +P 1 1.00 + 0.174200D+00 0.100000D+01 +**** +Li 0 +S 5 1.00 + 0.266430D+03 0.652680D-02 + 0.401600D+02 0.480650D-01 + 0.910820D+01 0.200950D+00 + 0.245430D+01 0.470070D+00 + 0.696260D+00 0.431300D+00 +S 5 1.00 + 0.401600D+02 0.110220D-04 + 0.910820D+01 -0.268490D-02 + 0.245430D+01 -0.187110D-01 + 0.696260D+00 -0.889480D-01 + 0.837260D-01 0.518360D+00 +S 1 1.00 + 0.308270D-01 0.100000D+01 +S 1 1.00 + 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Basis Set Exchange +! Version v0.9.1 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-pc-2 +! Description: aug-pc-2 +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- +! Available elements: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K +! Ca Ga Ge As Se Br Kr +!---------------------------------------------------------------------- + + +H 0 +S 4 1.00 + 0.754230D+02 0.240650D-02 + 0.113500D+02 0.184870D-01 + 0.259930D+01 0.897420D-01 + 0.735130D+00 0.281110D+00 +S 1 1.00 + 0.231670D+00 0.100000D+01 +S 1 1.00 + 0.741470D-01 0.100000D+01 +S 1 1.00 + 0.223340D-01 0.100000D+01 +P 1 1.00 + 0.160000D+01 0.100000D+01 +P 1 1.00 + 0.450000D+00 0.100000D+01 +P 1 1.00 + 0.670010D-01 0.100000D+01 +D 1 1.00 + 0.125000D+01 0.100000D+01 +D 1 1.00 + 0.893340D-01 0.100000D+01 +**** +He 0 +S 4 1.00 + 0.221770D+03 0.144090D-02 + 0.333750D+02 0.108940D-01 + 0.761140D+01 0.501890D-01 + 0.210890D+01 0.142900D+00 +S 1 1.00 + 0.628780D+00 0.100000D+01 +S 1 1.00 + 0.184690D+00 0.100000D+01 +S 1 1.00 + 0.512300D-01 0.100000D+01 +P 1 1.00 + 0.240000D+01 0.100000D+01 +P 1 1.00 + 0.680000D+00 0.100000D+01 +P 1 1.00 + 0.153700D+00 0.100000D+01 +D 1 1.00 + 0.180000D+01 0.100000D+01 +D 1 1.00 + 0.204900D+00 0.100000D+01 +**** +Li 0 +S 7 1.00 + 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0.10000D+01 +**** + diff --git a/basis/DEF2-TZVPD.BAS b/basis/DEF2-TZVPD.BAS new file mode 100644 index 00000000..14418b93 --- /dev/null +++ b/basis/DEF2-TZVPD.BAS @@ -0,0 +1,4165 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version v0.9.1 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-TZVPD +! Description: def2-TZVPD +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- +! Available elements: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K +! Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr +! Rb Sr Y Zr Nb Mo Tc Ru Rb Pd Ag Cd In Sn Sb Te I +! Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Ti Pb Bi Po +! At Rn +!---------------------------------------------------------------------- + + +H 0 +S 3 1.00 + 34.0613410 0.60251978D-02 + 5.1235746 0.45021094D-01 + 1.1646626 0.20189726 +S 1 1.00 + 0.32723041 1.0000000 +S 1 1.00 + 0.10307241 1.0000000 +P 1 1.00 + 0.8000000 1.0000000 +P 1 1.00 + 0.95774129632D-01 1.0000000 +**** +He 0 +S 3 1.00 + 98.078321616 0.75803064967D-02 + 14.764404247 0.54848620937D-01 + 3.3185831473 0.22074382186 +S 1 1.00 + 0.87413869551 1.0000000 +S 1 1.00 + 0.24459897208 1.0000000 +P 1 1.00 + 1.0000000 1.0000000 +P 1 1.00 + 0.19404104917 1.0000000 +**** +Li 0 +S 6 1.00 + 6269.2628010 0.20540968826D-03 + 940.31612431 0.15916554089D-02 + 214.22107528 0.82869829707D-02 + 60.759840184 0.33856374249D-01 + 19.915152032 0.11103225876 + 7.3171509797 0.27449383329 +S 2 1.00 + 2.9724674216 0.23792456411 + 1.2639852314 0.30765411924 +S 1 1.00 + 0.51427489953 1.0000000 +S 1 1.00 + 0.77030885901D-01 1.0000000 +S 1 1.00 + 0.28938896433D-01 1.0000000 +P 1 1.00 + 3.3270000 1.0000000 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00000000..2cbaf6fb --- /dev/null +++ b/basis/DEF2-TZVPP.BAS @@ -0,0 +1,2259 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version v0.9.1 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-TZVPP +! Description: def2-TZVPP +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- +! Available elements: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K +! Ca Ga Ge As Se Br Kr Rb Sr In Sn Sb Te I Xe Cs Ba +! Ti Pb Bi Po At Rn +!---------------------------------------------------------------------- + + +H 0 +S 3 1.00 + 34.0613410 0.60251978D-02 + 5.1235746 0.45021094D-01 + 1.1646626 0.20189726 +S 1 1.00 + 0.32723041 1.0000000 +S 1 1.00 + 0.10307241 1.0000000 +P 1 1.00 + 1.40700000 1.0000000 +P 1 1.00 + 0.38800000 1.0000000 +D 1 1.00 + 1.05700000 1.0000000 +**** +He 0 +S 3 1.00 + 98.078321616 0.75803064967D-02 + 14.764404247 0.54848620937D-01 + 3.3185831473 0.22074382186 +S 1 1.00 + 0.87413869551 1.0000000 +S 1 1.00 + 0.24459897208 1.0000000 +P 1 1.00 + 3.04400000 1.0000000 +P 1 1.00 + 0.75800000 1.0000000 +D 1 1.00 + 1.96500000 1.0000000 +**** +Li 0 +S 6 1.00 + 6269.2628010 0.20540968826D-03 + 940.31612431 0.15916554089D-02 + 214.22107528 0.82869829707D-02 + 60.759840184 0.33856374249D-01 + 19.915152032 0.11103225876 + 7.3171509797 0.27449383329 +S 2 1.00 + 2.9724674216 0.23792456411 + 1.2639852314 0.30765411924 +S 1 1.00 + 0.51427489953 1.0000000 +S 1 1.00 + 0.77030885901D-01 1.0000000 +S 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2.88211800 -1.44736500 +2 2.90804800 -2.17796400 +p-f potential + 8 +2 11.00994200 71.96911900 +2 9.61762500 143.86055900 +2 7.33600800 4.71476100 +2 6.40625300 9.01306500 +2 6.34857100 -21.79729000 +2 6.29594900 -28.94680500 +2 2.88211800 -1.44736500 +2 2.90804800 -2.17796400 +d-f potential + 8 +2 8.36922000 36.36836500 +2 8.11697500 54.55176100 +2 5.35365600 9.63448700 +2 5.09721200 14.38790200 +2 6.34857100 -21.79729000 +2 6.29594900 -28.94680500 +2 2.88211800 -1.44736500 +2 2.90804800 -2.17796400 + diff --git a/basis/PC-2.BAS b/basis/PC-2.BAS new file mode 100644 index 00000000..37b5b487 --- /dev/null +++ b/basis/PC-2.BAS @@ -0,0 +1,1719 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version v0.9.1 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: pc-2 +! Description: pc-2 +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- +! Available elements: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K +! Ca Ga Ge As Se Br Kr +!---------------------------------------------------------------------- + + +H 0 +S 4 1.00 + 0.754230D+02 0.240650D-02 + 0.113500D+02 0.184870D-01 + 0.259930D+01 0.897420D-01 + 0.735130D+00 0.281110D+00 +S 1 1.00 + 0.231670D+00 0.100000D+01 +S 1 1.00 + 0.741470D-01 0.100000D+01 +P 1 1.00 + 0.160000D+01 0.100000D+01 +P 1 1.00 + 0.450000D+00 0.100000D+01 +D 1 1.00 + 0.125000D+01 0.100000D+01 +**** +He 0 +S 4 1.00 + 0.221770D+03 0.144090D-02 + 0.333750D+02 0.108940D-01 + 0.761140D+01 0.501890D-01 + 0.210890D+01 0.142900D+00 +S 1 1.00 + 0.628780D+00 0.100000D+01 +S 1 1.00 + 0.184690D+00 0.100000D+01 +P 1 1.00 + 0.240000D+01 0.100000D+01 +P 1 1.00 + 0.680000D+00 0.100000D+01 +D 1 1.00 + 0.180000D+01 0.100000D+01 +**** +Li 0 +S 7 1.00 + 0.150250D+04 0.761370D-03 + 0.225510D+03 0.587120D-02 + 0.513750D+02 0.297430D-01 + 0.145470D+02 0.109590D+00 + 0.466450D+01 0.280000D+00 + 0.160080D+01 0.441630D+00 + 0.552620D+00 0.299220D+00 +S 7 1.00 + 0.225510D+03 0.210450D-04 + 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