Gaussian Опции

[asp99]

Здравствуйте, может быть, кто-нибудь знает, где можно скачать этот пакет в Сети (с "лекарством").

[ltue]

Может быть обсудим графические интерфейсы для QC-program package.

Gabedit is a Graphical User Interface for Gamess-US, Gaussian, Molcas, Molpro, MPQC, PC Gamess and Q-Chem computational chemistry packages.

Major features
Gabedit can Creates input file for GAMESS(US), GAUSSIAN, MOLCAS, MOLPRO , MPQC PCGamess and Q-Chem.
Gabedit can graphically display a variety of Gamess-US, Gaussian, Molcas, Molpro, MPQC, PCGamess, Q-Chem 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 UV-Vis, 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).