There are no reviews yet. Be the first to send feedback to the community and the maintainers!
pyscf
Python module for quantum chemistrygpu4pyscf
A plugin to use Nvidia GPU in PySCF packagempi4pyscf
MPI parallelization for PySCFpyscf-forge
pyscf-forge is a staging ground for code that may be suitable for pyscf-corepyscf.github.io
PySCF website and documentationproperties
Molecular and crystal electromagnetic propertiesdftd3
DFT-D3 interfacedmrgscf
DMRG and DMRGSCFpyscfcli
PySCF cli toolssemiempirical
Semi-empirical methods for PySCFshciscf
An interface to SHCI program Dice developed by Sharma groupnaive-hci
A naive implementation of heat-bath selected CIpyscf-tblis
A wrapper to call TBLIS functionsfciqmc
An interface to run FCIQMC program NECI developed by Booth groupnao
Numerical atomic orbital based methodspyscf.github.io-v1
PySCF websiteqsdopt
extension-template
Template to create pyscf extensionsspark4pyscf
Parallelize pyscf with pysparkpyscf-build-deps
Dependent binaries for building PySCF pacakgembd
Many-Body van der Waals Interactionscornell-shci
An interface to the SHCI program developed by Umrigar group at Cornelldoci
Doubly occupied configuration interactionrt
Love Open Source and this site? Check out how you can help us