JGrantHill

University of SheffieldSheffield, UK

Pinned Repositories

libecpint
A C++ library for the efficient evaluation of integrals over effective core potentials.
Language:C++00
two.avogadro.cc
Documentation and development website for Avogadro2
Language:Python00
basisopt
Basis set optimization library for quantum chemistry
Language:Python322
libecpint
A C++ library for the efficient evaluation of integrals over effective core potentials.
Language:C++2815
two.avogadro.cc
Documentation and development website for Avogadro2
Language:Python627
basis_set_exchange-historical
Historical basis set data
Language:GAMS31
hf-notebook
Jupyter notebook demonstrating a simple HF calculation
Language:Jupyter Notebook20
basisopt
Basis set optimization library for quantum chemistry
Language:Python11
xbond-jupyter
A simple model for halogen bonds Jupyter notebook
Language:Jupyter Notebook10
ccrepo-raw
Correlation consistent basis sets from ccRepo as a text file in the historical GBASIS format
00

JGrantHill's Repositories

JGrantHill/libecpint
A C++ library for the efficient evaluation of integrals over effective core potentials.
JGrantHill/two.avogadro.cc
Documentation and development website for Avogadro2