diff --git a/basis/AUG-PC-1.BAS b/basis/AUG-PC-1.BAS new file mode 100644 index 00000000..c7f35288 --- /dev/null +++ b/basis/AUG-PC-1.BAS @@ -0,0 +1,2354 @@ +!---------------------------------------------------------------------- +! 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/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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