PC GAMESS/Firefly-related discussion club

Learn how to ask questions correctly

Thomas Patko
tpatko@gmail.com

Thank you for all of the replies to my questions.

I found the following online resource that seems to do a reasonable job of summarizing the topci of ZPE correction and a methodology to determine binding energies from the output of Hessian job runs:

http://ocikbws.uzh.ch/education/qmcourse/11-DFT_functionals/11_theory.swf

There is also a reasonably good summary on how to read GAMESS (and more or less Firefly) output files.

http://ocikbws.uzh.ch/education/qmcourse/4-elecstruct-gamessoutput.php

In anyone else finds these useful then I am pleased.  If there any comments or concerns about using these guides as a resource I would be interest to hear about that as well.

Cheers,

Thomas

>To get zero point energy, you need to perform hessian/
>frequiencies calculations using runtyp=Hessian. This
>will give you free energy and other thermodynamic
>functions, however they will be computed using rigid rotor-
>harmonic oscillator approximation. But yet is is still
>possible to extract some useful information from these values.

>Regards,
>Alex Granovsky