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23 search results found

Semiempirical Extended Tight-Binding Program Package

NWChem: Open Source High-Performance Computational Chemistry

Chemfiles ⭐ 150

Library for reading and writing chemistry files

CREST - A program for the automated exploration of low-energy molecular chemical space.

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Open source stochastic quantum chemistry

Quantum Package : a programming environment for wave function methods

Q6 Repository -- EVB, FEP and LIE simulator.

Quantum_package ⭐ 30

Set of quantum chemistry programs and libraries

Quantum mechanic mass spectrometry calculation program

Orbital transfer and automatic multi-reference calculation for quantum chemistry

stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)

QuAcK: a software for emerging quantum electronic structure methods

Qmcchem2 ⭐ 19

QMC=Chem version 2

Mctc Lib ⭐ 14

Modular computation tool chain library

Multicharge ⭐ 12

Electronegativity equilibration model for atomic partial charges

Solvent accessible surface area calculation

Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model code (used within the online model AIOMFAC-web)

Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian

sTDA-xTB Hamiltonian for ground state

eXternal OPTimizer for quantum chemistry

Hartree Fock ⭐ 7

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

Richmol is for variational simulations of molecular nuclear motion dynamics in fields

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