Showing 11 open source projects for "molecular orbitals"

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  • 1
    Charmol

    Charmol

    Program for molecular graphics

    Charmol is a cross-platform GUI/command-line based program for making high-quality pictures of molecular structures, nowadays working on Linux, MacOS and Windows. As output, it produces POV-Ray rendered images or files in VRML format. Charmol is capable of making pictures containing: - from small- to large-size molecules - more molecules together (different settings possible) - orbitals using molden and fchk files (GTO functions up to 'h' angular momentum supported) - surfaces...
    Downloads: 0 This Week
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  • 2
    luscus

    luscus

    molecular editor and viewer

    Luscus is the program for graphical display and editing of molecular systems. The program allows fast and easy building and/or editing different molecular structures, up to several thousands of atoms large. Luscus can also visualize dipole moments, normal modes, molecular orbitals, electron densities and electrostatic potentials. In addition, simple geometrical objects can be rendered in order to point out a geometrical feature or a physical quantity. The program is developed as a graphical...
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    Downloads: 19 This Week
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  • 3
     VASPMO

    VASPMO

    Visualization of wavefunctions calculated by VASP (New release: v0.41)

    VASPMO aims at visualizing wavefunctions (or molecular orbitals) from VASP calculations. It reads VASP's output files PROCAR and CONTCAR, and exports an *.out file in Gaussian's output format, which can be visualized by many popular visualization tools, such as JMol, Molekel, Chemcraft, Gabedit and Molden, etc. These tools can further generate *.cube files, which can be visualized by an even wider range of softwares. 读入VASP计算得到的PROCAR和CONTCAR文件,输出Gaussian结果文件。该文件能够被常用的量子化学可视化软件(如Molekel...
    Downloads: 6 This Week
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  • 4
    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.
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    Downloads: 172 This Week
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  • 5

    gridit

    Interface between Molcas and LUSCUS

    Computational part of Molcas/OpenMolcas to produce LUSCUS formatted files for visualization of density/molecular orbitals. The code is written by R.Lindh and V.Veryazov with contributions from F.Aquilante, A.Gaenko, Y.Matsumoto, T.Dresselhaus and G.Kovacevic. The code is obsolete and replaced by sagit
    Downloads: 0 This Week
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  • 6
    RMGDFT

    RMGDFT

    Real Space Multigrid based electronic structure code.

    News: active RMG development has moved to github https://github.com/RMGDFT News: V4.1.0 released on 09/29/2020 News: V4.0.0 released on 09/01/2020 with major updates. News: V3.0.0 released on 06/09/2018 with major updates. News: V2.2.2 released on 10/14/2017 with minor bug fixes. News: V2.2 with performance enhancements, bug fixes and new features released on 06/26/2017. Sources are available with binaries to follow soon. News: V2.1 with many improvements released on...
    Downloads: 0 This Week
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  • 7

    RElt

    calculates overlap, kinetic integrals for numerical atomic orbitals.

    The efficient algorithm calculating the overlap and the kinetic integrals for the numerical atomic orbitals is implemented. The described algorithm exploits the properties of the prolate spheroidal coordinates. The overlap and the kinetic integrals in R^3 are reduced to the integrals over the rectangular domain in R^2, what substantially reduces the complexity of the problem. We prove that the integrand over the rectangular domain is continuous and does not have any slope singularities...
    Downloads: 0 This Week
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  • 8

    BasisFit

    Quantum chemistry utility program

    BasisFit extracts molecular orbitals from a GAMESS data file and constructs near-identical orbitals from an alternative basis set using least-squares fitting of the new basis functions to the old. This is particularly useful for generating physically sensible starting orbitals for CASSCF calculations from atomic minimal basis Hartree-Fock orbitals, but can be used to convert any converged set of orbitals from one basis to another.
    Downloads: 0 This Week
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  • 9
    orbkit (Moved to Github)

    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,...
    Downloads: 0 This Week
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  • 10

    Nancy_EX

    Quantum Chemistry: Excited States Topology

    An open source code for the analysis of electronic excited states: Natural Transition Orbitals; Detachment and Attachment Density Matrices; Quantum Chemical Charge-Transfer Descriptors. The code is intended to postprocess Gaussian 03 and 09 outputs. Important Note: A new release with better compilation option has been released on November the 9th 2015. We strongly advise to use this one since the previous option may have led to some unexpected bugs.
    Downloads: 0 This Week
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  • 11
    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
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