From 652486336eb555e8ba702ba56b52c454070ed18d Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 5 Jun 2020 17:04:01 +0200 Subject: [PATCH] Added ZaPa-NR basis sets --- data/basis/2zapa-nr | 694 +++++++++++ data/basis/2zapa-nr-cv | 955 +++++++++++++++ data/basis/3zapa-nr | 967 +++++++++++++++ data/basis/3zapa-nr-cv | 1453 ++++++++++++++++++++++ data/basis/4zapa-nr | 1283 +++++++++++++++++++ data/basis/4zapa-nr-cv | 2042 +++++++++++++++++++++++++++++++ data/basis/5zapa-nr | 1625 +++++++++++++++++++++++++ data/basis/5zapa-nr-cv | 2636 ++++++++++++++++++++++++++++++++++++++++ data/basis/6zapa-nr | 2000 ++++++++++++++++++++++++++++++ data/basis/7zapa-nr | 2479 +++++++++++++++++++++++++++++++++++++ 10 files changed, 16134 insertions(+) create mode 100644 data/basis/2zapa-nr create mode 100644 data/basis/2zapa-nr-cv create mode 100644 data/basis/3zapa-nr create mode 100644 data/basis/3zapa-nr-cv create mode 100644 data/basis/4zapa-nr create mode 100644 data/basis/4zapa-nr-cv create mode 100644 data/basis/5zapa-nr create mode 100644 data/basis/5zapa-nr-cv create mode 100644 data/basis/6zapa-nr create mode 100644 data/basis/7zapa-nr diff --git a/data/basis/2zapa-nr b/data/basis/2zapa-nr new file mode 100644 index 00000000..e1f0a903 --- /dev/null +++ b/data/basis/2zapa-nr @@ -0,0 +1,694 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version v0.8.12 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 2ZaPa-NR +! Description: Double Zeta augmented + polarization (nonrelativistic) +! Role: orbital +! Version: 1 (Data from Supplemental Information of publications) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 4 +1 0.1298677400E+02 0.1972161440E-01 +2 0.1960089000E+01 0.1380691300E+00 +3 0.4442700000E+00 0.4784779630E+00 +4 0.1218710000E+00 0.5008373120E+00 +S 1 +1 0.1406792384E+00 0.1000000000E+01 +S 1 +1 0.3124407641E-01 0.1000000000E+01 +P 1 +1 0.8111606153E+00 0.1000000000E+01 + +HELIUM +S 5 +1 0.9801372830E+02 0.7586225690E-02 +2 0.1475700946E+02 0.5487230740E-01 +3 0.3317613389E+01 0.2207809160E+00 +4 0.8739514321E+00 0.4874323260E+00 +5 0.2445736623E+00 0.3974345400E+00 +S 1 +1 0.6844347900E-00 0.1000000000E+01 +S 1 +1 0.2280097319E+00 0.1000000000E+01 +P 1 +1 0.1365291063E+01 0.1000000000E+01 + +LITHIUM +S 6 +1 0.3657435440E+03 0.4356163519E-02 +2 0.5487759300E+02 0.3163758177E-01 +3 0.1269418300E+02 0.1422789030E+00 +4 0.3442664000E+01 0.3880104214E+00 +5 0.1059143000E+01 0.4901731100E+00 +6 0.3155200000E+00 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Basis Set Exchange +! Version v0.8.12 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 2ZaPa-NR-CV +! Description: Double zeta augmented +polarization (nonrelativistic + +! core-valence) +! Role: orbital +! Version: 1 (Data from Supplemental Information of publications +! 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Basis Set Exchange +! Version v0.8.12 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 3ZaPa-NR +! Description: Triple Zeta augmented + polarization (nonrelativistic) +! Role: orbital +! Version: 1 (Data from Supplemental Information of publications) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 6 +1 0.4900000000E+02 0.2858829669E-02 +2 0.1244050400E+02 0.1359826619E-01 +3 0.2829825000E+01 0.7681981526E-01 +4 0.7995040000E+00 0.2548902209E+00 +5 0.2585190000E+00 0.4987633678E+00 +6 0.8994700000E-01 0.2961894029E+00 +S 1 +1 0.3103180000E+00 0.1000000000E+01 +S 1 +1 0.9530200000E-01 0.1000000000E+01 +S 1 +1 0.2433971938E-01 0.1000000000E+01 +P 1 +1 0.1646798000E+01 0.1000000000E+01 +P 1 +1 0.4280520000E+00 0.1000000000E+01 +P 1 +1 0.1112635000E+00 0.1000000000E+01 +D 1 +1 0.1064733810E+01 0.1000000000E+01 + +HELIUM +S 7 +1 0.5287276710E+03 0.9361632478E-03 +2 0.7945110200E+02 0.7228605369E-02 +3 0.1801203100E+02 0.3597814569E-01 +4 0.5096066000E+01 0.1273785500E+00 +5 0.1609886000E+01 0.3089348849E+00 +6 0.5363380000E+00 0.4528136649E+00 +7 0.1833730000E+00 0.2390443750E+00 +S 1 +1 0.9425970000E+00 0.1000000000E+01 +S 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Basis Set Exchange +! Version v0.8.12 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 3ZaPa-NR-CV +! Description: Triple zeta augmented + polarization (nonrelativistic + +! core-valence) +! Role: orbital +! Version: 1 (Data from Supplemental Information of publications +! 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0.1006079200E+02 1.0000000 +F 1 +1 0.3025876800E+01 1.0000000 +F 1 +1 0.9100606152E+00 0.1000000000E+01 +$END \ No newline at end of file diff --git a/data/basis/4zapa-nr b/data/basis/4zapa-nr new file mode 100644 index 00000000..469cfa2f --- /dev/null +++ b/data/basis/4zapa-nr @@ -0,0 +1,1283 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version v0.8.12 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 4ZaPa-NR +! Description: Quadruple Zeta augmented + polarization +! (nonrelativistic) +! Role: orbital +! Version: 1 (Data from Supplemental Information of publications) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 7 +1 0.1907996280E+03 0.7061124941E-03 +2 0.2864425700E+02 0.5475336771E-02 +3 0.6499666000E+01 0.2797731080E-01 +4 0.1843654000E+01 0.1074041990E+00 +5 0.5987830000E+00 0.2991562050E+00 +6 0.2139610000E+00 0.4740174051E+00 +7 0.8032200000E-01 0.2294115550E+00 +S 1 +1 0.8017240000E+00 0.1000000000E+01 +S 1 +1 0.2597140000E+00 0.1000000000E+01 +S 1 +1 0.9337500000E-01 0.1000000000E+01 +S 1 +1 0.2905840000E-01 0.1000000000E+01 +S 1 +1 0.1158000000E-01 0.1000000000E+01 +P 1 +1 0.2791527000E+01 0.1000000000E+01 +P 1 +1 0.8745530000E+00 0.1000000000E+01 +P 1 +1 0.3003000000E+00 0.1000000000E+01 +P 1 +1 0.1031100000E+00 0.1000000000E+01 +D 1 +1 0.2023425000E+01 0.1000000000E+01 +D 1 +1 0.6748480000E+00 0.1000000000E+01 +D 1 +1 0.2250737000E+00 0.1000000000E+01 +F 1 +1 0.1367042037E+01 0.1000000000E+01 + +HELIUM +S 9 +1 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--git a/data/basis/4zapa-nr-cv b/data/basis/4zapa-nr-cv new file mode 100644 index 00000000..3b7269aa --- /dev/null +++ b/data/basis/4zapa-nr-cv @@ -0,0 +1,2042 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version v0.8.12 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 4ZaPa-NR-CV +! Description: Quadruple zeta augmented + polarization (nonrelativistic +! + core-valence) +! Role: orbital +! Version: 1 (Data from Supplemental Information of publications +! 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Basis Set Exchange +! Version v0.8.12 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 5ZaPa-NR +! Description: Quintuple Zeta augmented + polarization +! (nonrelativistic) +! Role: orbital +! Version: 1 (Data from Supplemental Information of publications) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 9 +1 0.4728961400E+03 0.1592450921E-03 +2 0.1336328300E+03 0.7004505133E-03 +3 0.3001475200E+02 0.4370309362E-02 +4 0.8522086000E+01 0.1742418311E-01 +5 0.2788447000E+01 0.6043193672E-01 +6 0.1003987000E+01 0.1699217301E+00 +7 0.3894020000E+00 0.3497736601E+00 +8 0.1598170000E+00 0.4026405372E+00 +9 0.6696200000E-01 0.1393321071E+00 +S 1 +1 0.1937228000E+01 0.1000000000E+01 +S 1 +1 0.4989300000E+00 0.1000000000E+01 +S 1 +1 0.1853730000E+00 0.1000000000E+01 +S 1 +1 0.7151400000E-01 0.1000000000E+01 +S 1 +1 0.2881300000E-01 0.1000000000E+01 +S 1 +1 0.1057600000E-01 0.1000000000E+01 +P 1 +1 0.5468396000E+01 0.1000000000E+01 +P 1 +1 0.1843681000E+01 0.1000000000E+01 +P 1 +1 0.7068530000E+00 0.1000000000E+01 +P 1 +1 0.2533880000E+00 0.1000000000E+01 +P 1 +1 0.9083280000E-01 0.1000000000E+01 +D 1 +1 0.2703225000E+01 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+!---------------------------------------------------------------------- +! Basis Set Exchange +! Version v0.8.12 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 5ZaPa-NR-CV +! Description: Quintuple zeta augmented + polarization (nonrelativistic +! + core-valence) +! Role: orbital +! Version: 1 (Data from Supplemental Information of publications +! 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Basis Set Exchange +! Version v0.8.12 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6ZaPa-NR +! Description: Sextuple Zeta augmented + polarization (nonrelativistic) +! Role: orbital +! 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Basis Set Exchange +! Version v0.8.12 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 7ZaPa-NR +! Description: 7Zeta augmented + polarization (nonrelativistic) +! Role: orbital +! Version: 1 (Data from Supplemental Information of publications) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 12 +1 0.5381780160E+04 0.1012686299E-04 +2 0.9139887390E+03 0.7169476206E-04 +3 0.2020220330E+03 0.4090344007E-03 +4 0.5529293400E+02 0.1775146749E-02 +5 0.1792053700E+02 0.6303908266E-02 +6 0.6611010000E+01 0.1916649659E-01 +7 0.2682085000E+01 0.5121491647E-01 +8 0.1162104000E+01 0.1213171629E+00 +9 0.5249190000E+00 0.2420085149E+00 +10 0.2425210000E+00 0.3592427208E+00 +11 0.1130260000E+00 0.2831494728E+00 +12 0.5267100000E-01 0.6030267546E-01 +S 1 +1 0.3873663000E+01 0.1000000000E+01 +S 1 +1 0.1681599000E+01 0.1000000000E+01 +S 1 +1 0.7300000000E+00 0.1000000000E+01 +S 1 +1 0.3169010000E+00 0.1000000000E+01 +S 1 +1 0.1375700000E+00 0.1000000000E+01 +S 1 +1 0.5972100000E-01 0.1000000000E+01 +S 1 +1 0.2553700000E-01 0.1000000000E+01 +S 1 +1 0.9448000000E-02 0.1000000000E+01 +P 1 +1 0.7901081000E+01 0.1000000000E+01 +P 1 +1 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