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academic-kickstart

brnoff

Brno Force Field program - alpha version

cct3

CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to CCSDt defining the CC(t;3) approach.

ciadf

[outdated] command line input for ADF

ciorca

[outdated] command line input for ORCA

cm5charges

computes CM5 charges from ORCA output

fortnet

Fortnet is a Behler-Parrinello-Neural-Network implementation, written in modern Fortran.

fragmol

automatic fragmentation of molecules

gau2grid

Fast computation of a gaussian and its derivative on a grid.

gcp

geometrical counterpoise correction gCP ; fork of H. Kruse

gdma

Anthony Stone's Gaussian Distributed Multipole Analysis wrapped in CMake

geom_util

simple Fortran utility for plane-plane distance and ring centroid calculations.

geotrafo

geometric transformations of molecular structures

hokru

libint

two-body molecular integrals over Gaussian functions library

lsqr

Modern Fortran sparse linear systems solver

mc-client-action

provision minio mc client for Github Action with basic functionality

neural-fortran

A parallel neural net microframework

npvol

A simple Monte-Carlo integrator to determine the volume of a nanoparticle

pdb2angles

get backbone and chi angles from pdb files

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

psi4meta

tools for managing Psi4

psi4numpy

Combining Psi4 and Numpy for education and development.

psi4numpy_playground

probably all wrong

psicon2020

materials from PsiCon 2020

qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

qrefine

Quantum Refinement Module

quantum_chemistry

A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.

rdkit-scripts

rdkit scripts making life easier

rijk_timings