Upon request, Q-Chem will generate an input file for MolDen, afreely-available molecular visualizationprogram.G. Schaftenaar and J. H. Noordik (2000), 15MolDen can be used to viewball-and-stick molecular models (including stepwise visualization of a geometryoptimization), molecular orbitals, vibrational normal modes, and vibrationalspectra. MolDen also contains a powerful Z-matrix editor. In conjunctionwith Q-Chem, orbital visualization via MolDen is currently supported fors, p, and d functions (pure or Cartesian), as well as pure f functions.Upon setting MOLDEN_FORMAT to TRUE, Q-Chem will append aMolDen-formatted input file to the end of the Q-Chem log file. As someversions of MolDen have difficulty parsing the Q-Chem log file itself, werecommend that the user cut and paste the MolDen-formatted part of theQ-Chem log file into a separate file to be read by MolDen.
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MOLDEN_FORMAT
Requests a MolDen-formatted input file containing information from a Q-Chemjob. TYPE: LOGICAL DEFAULT: FALSE OPTIONS: TRUEAppend MolDen input file at the end of the Q-Chem output file. RECOMMENDATION: None.
MolDen-formatted files can also be read by MacMolPlt, anotherfreely-available visualization program.B. M. Bode and M. S. Gordon (1998), 14MacMolPltgenerates orbital iso-contour surfaces much more rapidly thanMolDen, however, within MacMolPlt these surfaces are only availablefor Cartesian Gaussian basis functions, i.e.,PURECART = 2222, which may not be the default.
MacMolPlt: a graphical user interface for GAMESS. MacMolPlt is designed to make it easy to visualize output whenever you need it, without needing to specify special output options to GAMESS or having to manually edit files to create an input file. But it is also designed to produce output of good quality such that it can be used in publications. IMPLEMENTING MacGAMESS AND MacMolPlt ON A MAC G4 Andrew W. Aspaas and Arlen Viste Department of Chemistry Augustana College Sioux Falls, SD 57197 ABSTRACT MacGAMESS is a Macintosh port of GAMESS, which is a computational quantum chemistry software package. (Bode 2000, Gordon 2000) MacGAMESS.
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Example 11.4 Generating a MolDen file for molecular orbital visualization.
For geometry optimizations and vibrational frequency calculations, one needonly set MOLDEN_FORMAT to TRUE, and the relevant geometry ornormal mode information will automatically appear in the MolDen section ofthe Q-Chem log file.
Example 11.5 Generating a MolDen file to step through a geometry optimization.
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