Search Results for "orbitals"
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Showing 21 open source projects for "orbitals"
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1
QTPN
Visualization, electronic structure and multicomponent calculations
...It is capable of dealing with plotting, electronic structure calculation and multicomponent calculations. Current version reads XYZ and deMon output files. Displays image of geometry, atomic orbitals, molecular orbitals, density and Fukui functions in a few different formats. In situ SCF Hartree-Fock calculations available. -
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Charmol
Program for molecular graphics
...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 using gaussian cube files (also color-mapped surfaces according to potential) - schematic representation of vibrations using arrows - user-defined arrows representing vectorial properties - measuring gauges - combinations of these features (more orbitals together, orbitals and arrows together etc.) ... -
3
luscus
molecular editor and viewer
...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 interface for MOLCAS program package, however it's adaptive nature makes possible using luscus with other computational program packages and chemical formats. ... -
4
libACE
Analytic Gaussian integral kernels using the ACE algorithm.
...Accompanying coordinate expansion (ACE) is a computational method in quantum chemistry designed for the rapid evaluation of electron repulsion integrals (ERIs) over Gaussian-type orbitals. Developed by K. Ishida and later extended by Masao Hayami, Junji Seino, and Hiromi Nakai, the method utilizes solid harmonic gradients and recurrence relations to minimize floating-point operation (FLOP) counts. THIS implementation is unrelated to the main authors and is 'just' using the ACE algorithm for providing fast and efficient Gaussian integral kernels. ... -
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5
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. -
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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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7
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 -
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A simple tool to compute extent of spatial overlap associated with electronic transitions based on natural transition orbitals (NTOs)
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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... -
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10
TBStudio
A quantum technical software to find Tight-Binding model of structures
...One can obtain expressions for the Hamiltonian and overlap matrix elements between different orbitals for the different atoms and present the SK coefficients in an orthogonal or nonorthogonal basis set. Furthermore, by using TBStudio you can generate your own code in your preferred programming language ie. C++, C, Fortran, Mathematica, Matlab, and Python. TBStudio and its examples together with the tutorials are available for download from tight-binding.com. -
11
MoCalc2012
GUI for MOPAC, DFTB+, GAMESS, Firefly, NWChem, ORCA and PSI4
MoCalc2012 is a simple, efficient Graphical User Interface for MOPAC, DFTB+, GAMESS(US), Firefly, NWChem, ORCA and PSI4. -
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an accurate 3D representation of the solar system Planets, Comets, Asteroids and their orbits written in Python 2.7. Animation feature allows to determine positions on orbit for any past or future dates.
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13
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. ... -
14
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. -
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BandViewer
Plot band structure and orbitals from outout of CRYSTAL98/03 program
BandViewer 1.01 Written by Yang Wang, 2003.11 A Java software for plotting band structure and crystal orbitals from the outout file of the CRYSTAL98/03 program (http://www.crystal.unito.it). -
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COOP for CRYSTAL
Calculate Crystal Orbital Overlap Population for the CRYSTAL program
A program to calculate Crystal Orbital Overlap Population (COOP) [1] for CRYSTAL program. It can also calculate BCOOP (Balanced COOP) [2]. The program reads in coefficients of crystal orbitals and overlap matrices obtained from the periodic calculations by the CRYSTAL98/03 program. Written by Yang Wang Department of Chemistry,Beijing Normal University Nov. 12th-13th, 2004 Usage: COOP [-v] [-t] [-r] control-file-name -v verbose -t generate control file template -r reserve temporary files A control file is needed to specify the input and output files, type of calculation, indices of basis functions or atoms, energy range, and the maximum number of neighboring cells to be taken into account. ... -
17
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,... -
18
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. -
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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.
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Application designed for visualizing various electron orbitals of the hydrogen atom as described by the wavefunction.
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21
gorbital is a atomic orbital viewer written using gtkmm (gtk--). gorbital displays a 3d interactive view of a electron orbitals. It is meant to be an open source viewer much like Orbital Viewer by David Manthey (http://www.orbitals.com/orb/).
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