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The Top 23 Fortran Computational Chemistry Open Source Projects

Open source projects categorized as Fortran Computational Chemistry
Categories > Computational Chemistry
Xtb ⭐ 501
Semiempirical Extended Tight-Binding Program Package
dependent packages 3total releases 8most recent commit 3 months ago
Nwchem ⭐ 442
NWChem: Open Source High-Performance Computational Chemistry
total releases 1most recent commit 3 months ago
Chemfiles ⭐ 150
Library for reading and writing chemistry files
dependent packages 2total releases 15most recent commit 5 months ago
Crest ⭐ 138
CREST - A program for the automated exploration of low-energy molecular chemical space.
total releases 3most recent commit 3 months ago
Dftd4 ⭐ 136
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
dependent packages 2total releases 7most recent commit 3 months ago
Hande ⭐ 65
Open source stochastic quantum chemistry
most recent commit 8 months ago
Qp2 ⭐ 62
Quantum Package : a programming environment for wave function methods
most recent commit 6 months ago
Q6 ⭐ 30
Q6 Repository -- EVB, FEP and LIE simulator.
most recent commit 6 months ago
Quantum_package ⭐ 30
Set of quantum chemistry programs and libraries
most recent commit 5 years ago
Qcxms ⭐ 28
Quantum mechanic mass spectrometry calculation program
total releases 2most recent commit 5 months ago
Mokit ⭐ 26
Orbital transfer and automatic multi-reference calculation for quantum chemistry
most recent commit 3 months ago
Stda ⭐ 24
stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)
most recent commit 7 months ago
Quack ⭐ 20
QuAcK: a software for emerging quantum electronic structure methods
most recent commit 3 months ago
Qmcchem2 ⭐ 19
QMC=Chem version 2
most recent commit 3 months ago
Mctc Lib ⭐ 14
Modular computation tool chain library
dependent packages 6total releases 5most recent commit 5 months ago
Multicharge ⭐ 12
Electronegativity equilibration model for atomic partial charges
most recent commit 4 months ago
Numsa ⭐ 11
Solvent accessible surface area calculation
most recent commit 7 months ago
Aiomfac ⭐ 10
Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model code (used within the online model AIOMFAC-web)
most recent commit 10 months ago
Easymecp ⭐ 9
Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian
most recent commit 3 years ago
Xtb4stda ⭐ 9
sTDA-xTB Hamiltonian for ground state
most recent commit 2 years ago
Xopt ⭐ 8
eXternal OPTimizer for quantum chemistry
most recent commit 3 years ago
Hartree Fock ⭐ 7
Solution of Hartree-Fock equations within Pople's STO-3G basis set
most recent commit 5 years ago
Richmol ⭐ 7
Richmol is for variational simulations of molecular nuclear motion dynamics in fields
most recent commit 6 months ago
The 4 Most Depended On Fortran Computational Chemistry Open Source Projects
Mctc Lib ⭐ 14
Modular computation tool chain library
dependent packages 6total releases 5latest release August 01, 2022most recent commit 5 months ago
Xtb ⭐ 501
Semiempirical Extended Tight-Binding Program Package
dependent packages 3total releases 8latest release May 15, 2022most recent commit 3 months ago
Dftd4 ⭐ 136
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
dependent packages 2total releases 7latest release April 30, 2022most recent commit 3 months ago
Chemfiles ⭐ 150
Library for reading and writing chemistry files
dependent packages 2total releases 15latest release August 28, 2022most recent commit 5 months ago
The 7 Latest Releases In Fortran Computational Chemistry Open Source Projects
Nwchem ⭐ 442
NWChem: Open Source High-Performance Computational Chemistry
total releases 1latest release August 31, 2022most recent commit 3 months ago
Chemfiles ⭐ 150
Library for reading and writing chemistry files
dependent packages 2total releases 15latest release August 28, 2022most recent commit 5 months ago
Mctc Lib ⭐ 14
Modular computation tool chain library
dependent packages 6total releases 5latest release August 01, 2022most recent commit 5 months ago
Qcxms ⭐ 28
Quantum mechanic mass spectrometry calculation program
total releases 2latest release July 25, 2022most recent commit 5 months ago
Crest ⭐ 138
CREST - A program for the automated exploration of low-energy molecular chemical space.
total releases 3latest release May 20, 2022most recent commit 3 months ago
Xtb ⭐ 501
Semiempirical Extended Tight-Binding Program Package
dependent packages 3total releases 8latest release May 15, 2022most recent commit 3 months ago
Dftd4 ⭐ 136
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
dependent packages 2total releases 7latest release April 30, 2022most recent commit 3 months ago
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