| Program | Purpose | Home Page | Download Site |
| webmo.html | Input form | Colby Chemistry | www.colby.edu/chemistry |
| moweb.pl (Perl) | convert cgi-form output to MOPAC input | Colby Chemistry | www.colby.edu/chemistry |
| rungms (shell script) | run the codes | Colby Chemistry | www.colby.edu/chemistry |
| MOPAC6.0 | starting geometry and Hessian | ftp -OSC Archives Sun version -ftp | |
| md.pl (Perl) | convert MOPAC .arc to DeFT input | Colby Chemistry | www.colby.edu/chemistry |
| DeFT | Geometry and MO energies | Alain St. Amant's home page | ftp -OSC Archives |
| Gaussian Basis Set Order Form | DeFT basis sets | www.emsl.pnl.gov | |
| dg.pl (Perl) | convert DeFT output to GAMESS input | Colby Chemistry | www.colby.edu/chemistry |
| GAMESS | ab initio orbitals | Mark Gordon's research group | GAMESS Home page |
| NBO | natural 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 structure | Colby Chemistry | www.colby.edu/chemistry |
| wodg.pl (Perl) | convert DeFT & GAMESS output to html | Colby Chemistry | www.colby.edu/chemistry |
| Chemscape Chime | display 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.