From 7030355618c149ea68b5fc5a2b3550f201c23e87 Mon Sep 17 00:00:00 2001 From: Joost VandeVondele Date: Mon, 2 Mar 2015 08:20:29 +0000 Subject: [PATCH] Auxiliary Basis Sets Optimised from Molecular Calculations (Sanliang Ling & Ben Slater) svn-origin-rev: 15117 --- data/BASIS_ADMM_MOLOPT | 8738 ++++++++++++++++++++++++++++++++++++++++ 1 file changed, 8738 insertions(+) create mode 100644 data/BASIS_ADMM_MOLOPT diff --git a/data/BASIS_ADMM_MOLOPT b/data/BASIS_ADMM_MOLOPT new file mode 100644 index 0000000000..e4b8bdfed1 --- /dev/null +++ b/data/BASIS_ADMM_MOLOPT @@ -0,0 +1,8738 @@ +################################################################ +# +# Auxiliary Basis Sets Optimised from Molecular Calculations +# +# by +# +# Sanliang Ling & Ben Slater +# +# University College London +# +# E-mail: S.Ling@ucl.ac.uk +# +# Updated 27 Feb 2015 +# +# The basis sets in this library were optimised following the +# strategy of fitting primary MOLOPT basis sets as described by +# VandeVondele and Hutter in J. Chem. Phys. 127, 114105 (2007), +# and the molecules used in the basis set optimisations were taken +# from Phys. Chem. Chem. Phys. 7, 3297 (2005). The basis sets +# included in this library have not been exhaustively tested. If +# you encounter problems when using these basis sets, please get +# in touch with the authors. +# +# Nomenclature: +# +# (c)FIT?: "c" indicates it is a basis set contracted from the +# uncontracted ADMM basis set FIT?, and the number ? indicates the +# number of Gaussian exponents. +# +################################################################ + +Li cFIT4 + 2 + 1 0 0 1 1 + 0.03262984 1.00000000 + 1 0 0 3 2 + 0.52140146 0.20867571 -0.97593987 + 1.87732160 0.83154821 0.14303820 + 7.13651609 0.51476395 0.16456434 + +Li cFIT4-SR + 2 + 1 0 0 1 1 + 0.10000519 1.00000000 + 1 0 0 3 2 + 0.52583963 0.28278583 -0.95736748 + 1.84928060 0.81285423 0.20654278 + 7.04557800 0.50921524 0.20195937 + +Li cFIT5 + 3 + 1 0 0 1 1 + 0.04674458 1.00000000 + 1 0 0 3 2 + 0.54073423 0.15993294 -0.94856173 + 1.85185206 0.77070212 -0.05295896 + 6.96674538 0.61679780 0.31213123 + 1 1 1 1 1 + 0.09039288 1.00000000 + +Li cFIT5-SR + 3 + 1 0 0 1 1 + 0.10000066 1.00000000 + 1 0 0 3 2 + 0.54702204 0.03992148 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