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- Gabedit can Creates input file for GAMESS(US), GAUSSIAN, MOLCAS, MOLPRO , MPQC, OpenMopac, Orca, PCGamess and Q-Chem.
- Gabedit can graphically display a variety of Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess, Q-Chem , (partially) ErgoSCF 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).
- Simulated Annealing with Molecular Dynamics is implemented in Gabedit (using Amber 99 molecular mechanics parameters).
Open OnDemand
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