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Showing 6 open source projects for "gamess"

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1

Gabedit

Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages.

4 Reviews

Downloads: 167 This Week

Last Update: 2021-07-27
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2

orbkit (Moved to Github)

A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum

PLEASE NOTE ORBKIT HAS BEEN MOVED TO https://github.com/orbkit/orbkit orbkit is a parallel Python program package for post-processing wave function data extracted from output files of MOLPRO (Molden File Format), TURBOMOLE (AOMix file format), GAMESS-US, PROAIMS/AIMPAC (wfn/wfx file format), and Gaussian (Output File and Formatted Checkpoint File) output files. Futhermore, an interface to cclib, a parser for quantum chemical logfiles, is provided. If you use orbkit in your work, please cite it as follows: Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay, Beate Paulus, Hans-Christian Hege, and Axel Schild, "ORBKIT: A Modular Python Toolbox for Cross-Platform Postprocessing of Quantum Chemical Wavefunction Data", J. ...

Downloads: 1 This Week

Last Update: 2017-09-04
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3

Atomic Global Minimum Locator

This software searches the potential energy surface of small to medium size atomic systems for global minima using quantum ab initio techniques. It performs bond rotations and molecule translations and rotations on a Linux cluster with MPI.

Downloads: 0 This Week

Last Update: 2016-01-10
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4

Ascalaph Quantum

is a molecular viewer & model builder for quantum chemistry programs. It has an interface with NWChem, CP2K and PC GAMESS/Firefly quantum programs. http://www.biomolecular-modeling.com/Products.html

1 Review

Downloads: 0 This Week

Last Update: 2015-07-07
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5

moplot

MOPlot - visualization program for fast Molecular Orbitals Plotting (and other stuff - please, read the full description) from the outputs of the Gaussian 09-94, Molcas, Gamess/US, Firefly quantum chemical calculation packages.

Downloads: 0 This Week

Last Update: 2013-04-15
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6

datagam

Datagam is a tool for extracting data from output or punch files produced by GAMESS(US) or FireFly (old name PC GAMESS) packages. Mac GUI wrapper also available. Upstream version of the project goes to the launchpad. Only final versions of the source code and compiled binars will be available from this domain.

Downloads: 0 This Week

Last Update: 2014-03-18
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