CrawfordGroup/pycc
PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
PythonBSD-3-Clause
Issues
- 0
DIIS class updates
#71 opened by lothian - 1
Frozen core densities / dipoles
#65 opened by bgpeyton - 2
Update PyTorch version
#44 opened by bgpeyton - 0
The casting at the beginning of ccwfn
#50 opened by zw0930 - 0
ccresponse documentation
#38 opened by bgpeyton - 0
- 0
PyTorch RTCC simulations can't use field kicks
#33 opened by lothian - 0
- 1
Redundant PAO basis transformation
#21 opened by bgpeyton