pyscf/cornell-shci

Stars
1
Language
Python
License
Apache License 2.0
Created over 3 years ago
Updated almost 3 years ago

pyscf/cornell-shci

pyscf

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

An interface to the SHCI program developed by Umrigar group at Cornell

pyscf

Python module for quantum chemistry

gpu4pyscf

A plugin to use Nvidia GPU in PySCF package

mpi4pyscf

MPI parallelization for PySCF

pyscf-forge

pyscf-forge is a staging ground for code that may be suitable for pyscf-core

pyscf.github.io

PySCF website and documentation

properties

Molecular and crystal electromagnetic properties

dftd3

DFT-D3 interface

dmrgscf

DMRG and DMRGSCF

pyscfcli

PySCF cli tools

semiempirical

Semi-empirical methods for PySCF

shciscf

An interface to SHCI program Dice developed by Sharma group

naive-hci

A naive implementation of heat-bath selected CI

pyscf-tblis

A wrapper to call TBLIS functions

fciqmc

An interface to run FCIQMC program NECI developed by Booth group

nao

Numerical atomic orbital based methods

icmpspt

MPS perturbation

pyscf.github.io-v1

qsdopt

extension-template

Template to create pyscf extensions

spark4pyscf

Parallelize pyscf with pyspark

pyscf-build-deps

Dependent binaries for building PySCF pacakge

mbd

Many-Body van der Waals Interactions

doci

Doubly occupied configuration interaction

rt