Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re: MEP (mininum energy paths) calculations

Alex Granovsky

Dear Antonio,

It is possible to do, you need to use runtyp=irc. See Firefly's
documentation on this runtyp for more details. I have attached
a sample input file below.

To compute IRC for excited states, use input files similar to that
for the excited state geometry optimization. You merely need to
introduce changes as appropriate for runtyp=irc and, in most situation,
you need to precompute hessian and provide it in the input file for
IRC procedure.

Kind regards,
Alex Granovsky

On Thu Oct 17 '13 5:35pm, Antonio Carlos Borin wrote
>Dear users,

>is it possible to compute a MEP, on a particular excited state potential energy surface, starting in the Franck-Condon region? Where can I find an input file as example?


This message contains the 3 kb attachment
[ EXAM11.INP ] IRC sample

[ This message was edited on Mon Oct 21 '13 at 0:15am by the author ]

[ Previous ] [ Next ] [ Index ]           Mon Oct 21 '13 0:15am
[ Reply ] [ Edit ] [ Delete ]           This message read 738 times