7 projects
pyscf-dftd3
DFT-D3 python interface
pyscf
PySCF: Python-based Simulations of Chemistry Framework
pyscf-tblis
A wrapper of TBLIS library
pyscf-doci
doubly-occupied configuration interaction
pyscf-semiempirical
Semi-empirical methods for PySCF
pyscf-properties
Molecular and crystal electromagnetic properties
mpi4pyscf
An MPI plugin for PySCF.