From d7638b74c1bf32f47bede33307a10779b517a195 Mon Sep 17 00:00:00 2001 From: Eisuke Kawashima Date: Wed, 22 Apr 2020 10:40:49 +0900 Subject: [PATCH] Fix def2-SVP basis for hydrogen Polarization function was not included, i.e., def2-SV(P) https://www.basissetexchange.org/basis/def2-sv(p)/format/cp2k/?version=1&elements=1 https://www.basissetexchange.org/basis/def2-svp/format/cp2k/?version=1&elements=1 --- data/EMSL_BASIS_SETS | 14 ++++++++------ 1 file changed, 8 insertions(+), 6 deletions(-) diff --git a/data/EMSL_BASIS_SETS b/data/EMSL_BASIS_SETS index c31fbb9001..6e02ab11a6 100644 --- a/data/EMSL_BASIS_SETS +++ b/data/EMSL_BASIS_SETS @@ -32657,17 +32657,19 @@ FE NASA-Ames-cc-pVTZ # # HYDROGEN H Ahlrichs-def2-SVP - 2 + 3 1 0 0 3 1 - 13.0107010 0.19682158E-01 - 1.9622572 0.13796524 - 0.44453796 0.47831935 + 13.0107010 0.19682158E-01 + 1.9622572 0.13796524 + 0.44453796 0.47831935 1 0 0 1 1 - 0.12194962 1.0000000 + 0.12194962 1.0000000 + 1 1 1 1 1 + 0.8000000 1.0000000 # HELIUM He Ahlrichs-def2-SVP 3 - 1 0 0 3 1 + 1 0 0 3 1 38.354936737 0.23814288905E-01 5.7689081479 0.15490906777 1.2399407035 0.46998096633