From 6ffb4ab5964ec32f4ad7fb8b10c9a7a531f43ff0 Mon Sep 17 00:00:00 2001 From: Kshitij Surjuse Date: Tue, 27 Aug 2024 17:57:59 -0400 Subject: [PATCH] included `SAP` fitting basis sets, coefficients are scaled by normalization factors as described in https://doi.org/10.1063/5.0004046 --- include/libint2/chemistry/elements.h | 2 +- lib/basis/sap_nr.g94 | 2209 ++++++++++++++++++++++ lib/basis/sap_sr.g94 | 2525 ++++++++++++++++++++++++++ 3 files changed, 4735 insertions(+), 1 deletion(-) create mode 100644 lib/basis/sap_nr.g94 create mode 100644 lib/basis/sap_sr.g94 diff --git a/include/libint2/chemistry/elements.h b/include/libint2/chemistry/elements.h index 9a6611aa0..d19ee223b 100644 --- a/include/libint2/chemistry/elements.h +++ b/include/libint2/chemistry/elements.h @@ -87,7 +87,7 @@ static const std::vector& get_element_info() { {99, "einsteinum", "Es"}, {100, "fermium", "Fm"}, {101, "mendelevium", "Md"}, {102, "nobelium", "No"}, {103, "lawrencium", "Lr"}, {104, "rutherfordium", "Rf"}, - {105, "hahnium", "Ha"}, {106, "seaborgium", "Sg"}, + {105, "dubnium", "Db"}, {106, "seaborgium", "Sg"}, {107, "bohrium", "Bh"}, {108, "hassium", "Hs"}, {109, "meitnerium", "Mt"}, {110, "darmstadtium", "Ds"}, {111, "roentgenium", "Rg"}, {112, "copernicium", "Cn"}, diff --git a/lib/basis/sap_nr.g94 b/lib/basis/sap_nr.g94 new file mode 100644 index 000000000..af69a17bb --- /dev/null +++ b/lib/basis/sap_nr.g94 @@ -0,0 +1,2209 @@ +! This basis set was reported in the following publication: +! Lehtola, S.; Visscher, L.; Engel, E. +! Efficient Implementation of the Superposition of Atomic +! Potentials Initial Guess for Electronic Structure +! Calculations in Gaussian Basis Sets. +! The Journal of Chemical Physics 2020, 152, 144105. +! https://doi.org/10.1063/5.0004046 +! + +**** +H 0 +S 4 1.00 +4.268788542106363e-02 -0.009904886532607382 +8.366825542528471e-02 -0.02337153382723845 +1.639897806335580e-01 0.0989956052136406 +3.214199700417737e-01 -0.16239756411875 +**** +He 0 +S 5 1.00 +8.366825542528471e-02 -0.053124001821145635 +1.639897806335580e-01 0.13346799805318338 +3.214199700417737e-01 -0.38568847025363207 +6.299831412818762e-01 0.6374694459360317 +1.234766956912478e+00 -0.7946275154631592 +**** +Li 0 +S 9 1.00 +1.111200682555800e-02 -0.006737254642125976 +2.177953337809369e-02 0.011254419058365814 +4.268788542106363e-02 -0.043401766473038235 +8.366825542528471e-02 0.12325802480783768 +1.639897806335580e-01 -0.38069882711364816 +3.214199700417737e-01 0.8127681455025472 +6.299831412818762e-01 -1.636806246670143 +1.234766956912478e+00 2.074398347664412 +2.420143235548455e+00 -1.8833976878947631 +**** +Be 0 +S 9 1.00 +2.177953337809369e-02 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This basis set was reported in the following publication: +! Lehtola, S.; Visscher, L.; Engel, E. +! Efficient Implementation of the Superposition of Atomic +! Potentials Initial Guess for Electronic Structure +! Calculations in Gaussian Basis Sets. +! 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