Program Resources

The programs chosen for these calculations are available free of charge and for a wide variety of platforms, so setting up a molecular structure Web site at your institution should be relatively easy. The table below gives the home pages for the different groups that produce the codes and the download sites. The Ohio Supercomputing Center, OSC, maintains an archive of programs for computational chemistry, and most of the sources are available there. The programs are listed in the order in which they are called. The computational codes are in FORTRAN or C. The web utilities are c-shell or Perl 4 scripts.

www.mdli.com/chemscape>
ProgramPurposeHome PageDownload Site
webmo.htmlInput formColby Chemistrywww.colby.edu/chemistry
moweb.pl (Perl)convert cgi-form output to MOPAC input Colby Chemistry www.colby.edu/chemistry
rungms (shell script)run the codesColby Chemistrywww.colby.edu/chemistry
MOPAC6.0starting geometry and Hessianftp -OSC Archives
Sun version -ftp
md.pl (Perl)convert MOPAC .arc to DeFT inputColby Chemistrywww.colby.edu/chemistry
DeFTGeometry and MO energies Alain St. Amant's home page ftp -OSC Archives
Gaussian Basis Set Order FormDeFT basis setswww.emsl.pnl.gov
dg.pl (Perl)convert DeFT output to GAMESS inputColby Chemistrywww.colby.edu/chemistry
GAMESSab initio orbitalsMark Gordon's research group GAMESS Home page
NBOnatural orbital population analysis Frank A. Weinhold's home page ftp -OSC Archives
Babel-1.06f (C)convert GAMESS output to MDL mol structure Babel home page ftp -OSC Archives
mol2d.pl (Perl)convert MDL mol to 2D stick structureColby Chemistrywww.colby.edu/chemistry
wodg.pl (Perl)convert DeFT & GAMESS output to htmlColby Chemistrywww.colby.edu/chemistry
Chemscape Chimedisplay 3D-structure MDL Information Systems

The source code for MOPAC needs to be slightly modified to write out the Hessian in the proper format to be read by DeFT. The source code for DeFT needs one additional line to stop the calculation if SCF convergence isn't acheived.
This work was supported by an Academic Research Infrastructure grant from the National Science Foundation, no. 9512457.

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