gabedit-2.4.8-1.56.i586.rpm

Description

gabedit - A GTK graphical user interface to computational chemistry packages

Gabedit is a graphical user interface to Gamess-US, Gaussian, Molcas, Molpro
and MPQC computational chemistry packages. Gabedit includes graphical
facilities for generating keywords and options, molecule specifications and
their input sections for even the most advanced calculation types. Gabedit
includes an advanced Molecule Builder. You can use it to rapidly sketch in
molecules and examine them in three dimensions. You can build molecules by
atom, ring, group, amino acid and nucleoside. You can also read geometry from
a file. Most major molecular file formats are supported.
Gabedit includes a Gamess-US, Gaussian, Molcas, Molpro and MPQC Calculation
Setup window which allows you to set up Gamess-US, Gaussian, Molcas, Molpro
and MPQC jobs in a simple and straightforward manner.
Gabedit can graphically display a variety of Gamess-US, Gaussian, Molcas,
Molpro, MPQC and (partially) ADF calculation results, including the following:
- Molecular orbitals
- Surfaces from the electron density, electrostatic potential, NMR shielding
density, and other properties.
- Surfaces may be displayed in solid, translucent and wire mesh modes. They
are can be colorcoded by a separate property.
- Contours (colorcoded), Planes colorcoded, Dipole. XYZ axes and the principal
axes of the molecule.
- Animation of the normal modes corresponding to vibrational frequencies.
- Animation of the rotation of geometry, surfaces, contours, planes colorcoded,
xyz and the principal axes of the molecule.
- Animation of contours, Animation of planes colorcoded.
Gabedit can display IR and Raman computed spectra.
Gabedit can generate a povray file for geometry (including hydrogen's bond),
surfaces (including colorcoded surfaces), contours, planes colorcoded.
Gabedit can save picture in BMP, JPEG, PNG, PPM and PS format.
Gabedit can generate automatically a series of pictures for animation
(vibration, geometry convergence, rotation, contours, planes colorcoded).

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Changelog

2015-01-26 - stecue@gmail.com
- updated to 2.4.8

2013-11-18 - stecue@gmail.com
- updated to 2.4.7
* Minor bugs fixed.
* Bug fixed for reading basis with d,f,.. orbitals from a fchk
file. Only fchk file is concerned by this bug (There was no bug
for reading  from a .log file)
* Gabedit can now calculate the lambda diagnostic for CT (see
Peach et al. J. Chem. Phys. 128, 044118 (2008))
* Gabedit can now symmetrize a molecule

2013-03-14 - stecue@gmail.com
- Fixed building on openSUSE 12.3

2013-02-05 - stecue@gmail.com
- updated to 2.4.6
* Gabedit can now read orbitals from GENNBO files
* Psi4 is partially supported : input file, geometries
* NCI (non-covalent interactions index) analysis implemented
* other bug fixes and improvments.

2012-10-06 - scorot@free.fr
- fix build on Factory according to recent mesa and glu changes

2012-08-14 - stecue@gmail.com
- updated to 2.4.4
- fixed for openSUSE 12.2

2012-03-18 - scorot@free.fr
- remove unneeded %%debug_package to fix build on 11.3

2011-11-19 - werner.ho@gmx.de
- new version 2.4.0
- build fix for openSUSE 12.1

2011-05-30 - stecue <stecue@gmail.com>
- Build for openSUSE 11.4

2009-11-19 - Leon Freitag <leon@links2linux.de> 2.2.1
- Imported the spec file from Fedora CVS

See Also