Semiempirical Extended Tight-Binding Program Package
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Updated
May 15, 2024 - Fortran
Semiempirical Extended Tight-Binding Program Package
NWChem: Open Source High-Performance Computational Chemistry
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
Set of quantum chemistry programs and libraries
reimplementation of the DFT-D3 program
Quantum mechanic mass spectrometry calculation program
Solution of Hartree-Fock equations within Pople's STO-3G basis set
Orbital transfer and automatic multi-reference calculation for quantum chemistry
Q6 Repository -- EVB, FEP and LIE simulator.
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
QMC=Chem version 2
sTDA-xTB Hamiltonian for ground state
Solvent accessible surface area calculation
Electronegativity equilibration model for atomic partial charges
Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model code (used within the online model AIOMFAC-web)
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