Molecular and crystal electromagnetic properties

Parallelize pyscf with pyspark

examples of C extension for python

general GTO integrals for quantum chemistry

PySCF cli tools

Doubly occupied configuration interaction

Many-Body van der Waals Interactions

Template to create pyscf extensions

Block implements the density matrix renormalization group (DMRG) algorithm for quantum chemistry.

MPI parallelization for PySCF

A wrapper to call TBLIS functions

Dependent binaries for building PySCF pacakge

DFT-D3 interface

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

Semi-empirical methods for PySCF

An interface to SHCI program Dice developed by Sharma group

Numerical atomic orbital based methods

PySCF website and documentation

PySCF website

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

DMRG and DMRGSCF

An interface to run FCIQMC program NECI developed by Booth group

Distributed training framework for TensorFlow, Keras, PyTorch, and Apache MXNet.

Scripts I'm using to import data to Wikidata. For more information, visit my Wikidata userpage.

jessejay.ch