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Search results for fortran chemistry
chemistry
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fortran
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36 search results found
Cp2k
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722
Quantum chemistry and solid state physics software package
Nwchem
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442
NWChem: Open Source High-Performance Computational Chemistry
Packmol
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174
Packmol - Initial configurations for molecular dynamics simulations
Chemfiles
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150
Library for reading and writing chemistry files
Hande
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65
Open source stochastic quantum chemistry
Qp2
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62
Quantum Package : a programming environment for wave function methods
Atchem2
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57
Atmospheric chemistry box-model for the MCM
Openmolcas
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45
The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry software package. The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.
Neci_stable
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38
Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.
Thermochimica
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36
THERMOCHIMICA is a computational library for chemical thermodynamics. It determines a unique combination of phases and their compositions for a prescribed chemical composition, temperature and pressure. The solver and the underlying thermodynamic models can be used to estimate the chemical state and various constitutive and transport properties necessary for various materials and process models.
Quantum_package
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30
Set of quantum chemistry programs and libraries
Uclchem
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26
UCLCHEM - A gas-grain chemical code for Astrochemistry.
Qc2 Teaching
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23
Resources for teaching quantum chemistry courses in Bonn
Pybox
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20
A box-model that automatically creates and solves equations used to describe the evolution in atmospheric composition using Python with Numba and, optionally, Fortran.
Unimovib
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18
a unified interface for molecular harmonic vibrational frequency calculations
Qmd Progress
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18
PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.
Dsmacc
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16
Dynamically Simple Model of Atmospheric Chemical Complexity
Py2sambvca
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14
Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
Smash
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13
Massively parallel software for quantum chemistry calculations
Kpp
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13
The KPP kinetic preprocessor is a software tool that assists the computer simulation of chemical kinetic systems
Aces4
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12
Parallel Computational Chemistry Application
Music Box
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12
A box/column model using MICM chemistry
Applied_math
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9
Applied maths codes.
Gitscience
⭐
9
A curated list of science- and engineering related repositories on GitHub and in neighboring counties
Smfapac
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8
systematic molecular fragmentation by annihilation
Xopt
⭐
8
eXternal OPTimizer for quantum chemistry
Caracal
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8
RPMD and rate constant calculations on black-box potential energy surfaces
Symgroup
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7
Continuous symmetry measures of molecular structures
Hartree Fock
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7
Solution of Hartree-Fock equations within Pople's STO-3G basis set
Mocsy
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7
Routines to model ocean carbonate system thermodynamics
Brams
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6
The New Brazilian developments on the Regional Atmospheric Modeling System
Valence
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6
quantum chemistry software
Canopy App
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5
Stand-alone/column canopy codes and parameterizations
Plasmasolver
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5
One dimensional plasma solver
Qfitlib
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5
QFITLIB: A library to do multipole fitting in quantum chemistry codes
Scf_szabo
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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
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1-36 of 36 search results
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