ALIs
kommt nochMOLDEN
Introduction
Molden is a package for displaying Molecular Density from the Ab Initio packages GAMESS-UK , GAMESS-US and GAUSSIAN and the Semi-Empirical packages Mopac/Ampac, it also supports a number of other programs via the Molden Format. Molden reads all the required information from the GAMESS / GAUSSIAN outputfile. Molden is capable of displaying Molecular Orbitals, the electron density and the Molecular minus Atomic density. Either the spherically averaged atomic density or the oriented ground state atomic density can be subtracted for a number of standard basis sets.
Please consult the Molden Home page for further details and documentation.
Usage
The module package controls access to software. After login to the system, please load the appropriate environment module via
% module load molden
To initialise Molden type:
% molden
To use Molden with Gaussian/Gamess/Mopac output, please read the documentation at Molden Home page.
Documentation
Is available on the systems. Please inspect the $MOLDEN_DOC directory after loading the molden environment module.
Support
If you have any questions regaring gOpenMol at LRZ, please contact the LRZ HPC support staff.