PC GAMESS-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

first, for given reactants and products, you need to locate
transition state (TS). See the PC GAMESS manual on how to do this.

Next, you should calculare IRC starting from TS and connecting
reactants and products. Once again, see the manual for more information!

After you calculate IRC, perform calculations on a set of
representative points on IRC to get information on molecular
orbitals and/or overall electronic density.

Finally, visualize results using any visualization software
compatible with PC GAMESS. Save the plots of molecules and
orbitals at different geometries into the separate gif files
and convert them into animated gif or whatever you want using
graphical/video editors.

Regards,
Alex Granovsky


On Wed Sep 24 '08, Alex wrote
-----------------------------
>Dear PC GAMESS users,
>Could you please specify where I can find a sample input file for a simulation similar
>to one in the attachment.

>Thank you in advance

>deckuofm@yahoo.com
>