Pinned Repositories
hf-notebook
Jupyter notebook demonstrating a simple HF calculation
basisopt
Basis set optimization library for quantum chemistry
xbond-jupyter
A simple model for halogen bonds Jupyter notebook
ccrepo-raw
Correlation consistent basis sets from ccRepo as a text file in the historical GBASIS format
twizzler
Distorts chemical structures along a normal mode based on ORCA output files
ccrepo_utility
orca_cp_writer
Generates an Orca counterpoise interaction energy compound job input
PythonWorkshop
Jupyter notebooks for theory cluster python workshops
Sheffield-Theoretical-Chemistry's Repositories
Sheffield-Theoretical-Chemistry/basisopt
Basis set optimization library for quantum chemistry
Sheffield-Theoretical-Chemistry/ccrepo_utility
Sheffield-Theoretical-Chemistry/orca_cp_writer
Generates an Orca counterpoise interaction energy compound job input
Sheffield-Theoretical-Chemistry/ccrepo-raw
Correlation consistent basis sets from ccRepo as a text file in the historical GBASIS format
Sheffield-Theoretical-Chemistry/twizzler
Distorts chemical structures along a normal mode based on ORCA output files
Sheffield-Theoretical-Chemistry/xbond-jupyter
A simple model for halogen bonds Jupyter notebook
Sheffield-Theoretical-Chemistry/hf-notebook
Jupyter notebook demonstrating a simple HF calculation
Sheffield-Theoretical-Chemistry/PythonWorkshop
Jupyter notebooks for theory cluster python workshops