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The Top 23 Fortran Quantum Chemistry Open Source Projects

Open source projects categorized as Fortran Quantum Chemistry
Categories > Science > Quantum Chemistry
Cp2k ⭐ 722
Quantum chemistry and solid state physics software package
total releases 4most recent commit 3 months ago
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
Dftd4 ⭐ 136
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
dependent packages 2total releases 7most recent commit 3 months ago
Mopac ⭐ 96
Molecular Orbital PACkage
total releases 2most recent commit 3 months ago
Hande ⭐ 65
Open source stochastic quantum chemistry
most recent commit 8 months ago
Tblite ⭐ 63
Light-weight tight-binding framework
dependent packages 3total releases 3most recent commit 3 months ago
Grasp ⭐ 45
General Relativistic Atomic Structure Package
most recent commit 4 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
Qc2 Teaching ⭐ 23
Resources for teaching quantum chemistry courses in Bonn
most recent commit 10 months ago
Quack ⭐ 20
QuAcK: a software for emerging quantum electronic structure methods
most recent commit 3 months ago
Ntpoly ⭐ 18
A massively parallel library for computing the functions of sparse matrices.
dependent packages 1total releases 2most recent commit 3 months ago
Publicrelease_2020 ⭐ 17
FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital implementation of Perdew-Zunger SIC scheme is used in the software.
most recent commit 5 months ago
Optados ⭐ 15
Official Repository of the Optados code
most recent commit a year ago
Tbfit ⭐ 15
Tight-binding parameter fitting package (TBFIT) for Slater-Koster method
most recent commit 2 years ago
Cp Paw ⭐ 12
Main repository for the CP-PAW code
most recent commit 8 months ago
Elvibrot Tnumtana ⭐ 10
General quantum dynamics code using curvilinear coordinates and a numerical kinetic energy operator (with Tnum) : (i) Vibrational levels, intensities for floppy molecular system (ii) Wave-packet propagation with or witout time dependant Hamiltonian (iii) Quantum gate and optimal control.
most recent commit 8 months ago
X2dhf ⭐ 9
Two-Dimensional Finite Difference Hartree-Fock Program
most recent commit a year ago
Easymecp ⭐ 9
Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian
most recent commit 3 years ago
Libconeangle ⭐ 9
Library for calculating exact ligand cone angles
most recent commit 2 years ago
Xopt ⭐ 8
eXternal OPTimizer for quantum chemistry
most recent commit 3 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 Quantum Chemistry Open Source Projects
Xtb ⭐ 501
Semiempirical Extended Tight-Binding Program Package
dependent packages 3total releases 8latest release May 15, 2022most recent commit 3 months ago
Tblite ⭐ 63
Light-weight tight-binding framework
dependent packages 3total releases 3latest release May 21, 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
Ntpoly ⭐ 18
A massively parallel library for computing the functions of sparse matrices.
dependent packages 1total releases 2latest release March 12, 2022most recent commit 3 months ago
The 7 Latest Releases In Fortran Quantum Chemistry Open Source Projects
Mopac ⭐ 96
Molecular Orbital PACkage
total releases 2latest release November 08, 2022most recent commit 3 months ago
Nwchem ⭐ 442
NWChem: Open Source High-Performance Computational Chemistry
total releases 1latest release August 31, 2022most recent commit 3 months ago
Tblite ⭐ 63
Light-weight tight-binding framework
dependent packages 3total releases 3latest release May 21, 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
Cp2k ⭐ 722
Quantum chemistry and solid state physics software package
total releases 4latest release March 14, 2022most recent commit 3 months ago
Ntpoly ⭐ 18
A massively parallel library for computing the functions of sparse matrices.
dependent packages 1total releases 2latest release March 12, 2022most recent commit 3 months ago
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