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quantum-chemistry x

26 search results found

Quantum chemistry and solid state physics software package

Semiempirical Extended Tight-Binding Program Package

NWChem: Open Source High-Performance Computational Chemistry

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Molecular Orbital PACkage

Open source stochastic quantum chemistry

Light-weight tight-binding framework

General Relativistic Atomic Structure Package

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)

Qc2 Teaching ⭐ 23

Resources for teaching quantum chemistry courses in Bonn

QuAcK: a software for emerging quantum electronic structure methods

A massively parallel library for computing the functions of sparse matrices.

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.

Official Repository of the Optados code

Tight-binding parameter fitting package (TBFIT) for Slater-Koster method

Main repository for the CP-PAW code

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.

Two-Dimensional Finite Difference Hartree-Fock Program

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

Libconeangle ⭐ 9

Library for calculating exact ligand cone angles

eXternal OPTimizer for quantum chemistry

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

Hartree Fock ⭐ 7

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

Scf_szabo ⭐ 5

This is a C version of the SCF code found in Appendix B of Modern Quantum Chemistry, An Introduction to Electronic Structure Theory by A. Szabo and N. Ostlund. I have included a built executable "scf_basic_version_1_0" and an output file called "out" which lists the results. Run the command "make" to build this. Note that this software is not designed to be either efficient in terms of performance or in terms of coding. It is designed as a bit of fun to convert the original Fortran IV code into

Openlowdin ⭐ 5

Electronic Structure Package with the NEO/APMO implementation

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