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26 search results found

Awesome Python Chemistry ⭐ 971

A curated list of Python packages related to chemistry

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

Psi4numpy ⭐ 306

Combining Psi4 and Numpy for education and development.

Qcengine ⭐ 141

Quantum chemistry program executor and IO standardizer (QCSchema).

Qcelemental ⭐ 126

Periodic table, physical constants, and molecule parsing for quantum chemistry.

QUICK: A GPU-enabled ab intio quantum chemistry software package

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

Quantum Mechanical Bespoke Force Field Derivation Toolkit

Open source stochastic quantum chemistry

Quantum Package : a programming environment for wave function methods

Hartreefock ⭐ 41

A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals

Slowquant ⭐ 39

Gaussium ⭐ 38

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

Aarontools.py ⭐ 33

Python tools for automating routine tasks encountered when running quantum chemistry computations.

Pythoncompphys ⭐ 31

Some python workbooks with various topics from Computational Physics

Quiqbox.jl ⭐ 30

Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.

Quantum_package ⭐ 30

Set of quantum chemistry programs and libraries

Serenity ⭐ 24

The release-only repository of the subsystem focused quantum chemistry code Serenity

MultiResolution Chemistry

Qcmaquis ⭐ 20

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

Chemtools ⭐ 16

Python tools for quantum chemical calculations

Bicrystal ⭐ 11

BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.

eXternal OPTimizer for quantum chemistry

Hartree Fock ⭐ 7

Solution of Hartree-Fock equations within Pople's STO-3G basis set

Tools For G09.bash ⭐ 6

Various bash scripts to aid the use of the quantum chemistry software package Gaussian 09.

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1-26 of 26 search results

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