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Re: Electrostatic potential derived atomic charges - algorithms for Firefly

Thomas Pijper
thomaspijper@hotmail.com


Dear Anna,

There are three programs which can be referred to with "GAMESS". These are GAMESS UK, GAMESS US, and PC GAMESS. The third is nowadays called Firefly. It shares a lot of functionality with GAMESS US, but its development has been independent for some time now, so it has some unique functionality.

The manual you are linking to the GAMESS US manual, which does not apply to Firefly. A Firefly manual can be found here:

http://classic.chem.msu.su/gran/gamess/docs.zip

In this archive, 'FF8.0.1 full manual.pdf' is the most recent version of the manual. However, it is a work in progress and thus not yet complete. The file 'Firefly_input_rev002.pdf' is the previous version of the manual (quite outdated, but complete when it was released). The $PDC group is described in this older manual.


Kind regards,
Thom






On Wed Feb 12 '14 3:58pm, anna wrote
------------------------------------
>Dear all,

>I saw on GAMESS manual (http://www.msg.ameslab.gov/gamess/GAMESS_Manual/input.pdfhttp://www.msg.ameslab.gov/gamess/GAMESS_Manual/input.pdfhttp://www.msg.ameslab.gov/gamess/GAMESS_Manual/input.pdfhttp://www.msg.ameslab.gov/gamess/GAMESS_Manual/input.pdfhttp://www.msg.ameslab.gov/gamess/GAMESS_Manual/input.pdfhttp://www.msg.ameslab.gov/gamess/GAMESS_Manual/input.pdfhttp://www.msg.ameslab.gov/gamess/GAMESS_Manual/input.pdfhttp://www.msg.ameslab.gov/gamess/GAMESS_Manual/input.pdf) that three different algorithms (CHELPG, Connolly and Geodesic) can be used to calculate electrostatic potential derived atomic charges using the $PDC group. Can one only use one of these three in Firefly? Is it the right manual for Firefly? It seems that GAMESS manual can be used in more programs.

>Best wishes,
>Anna

>

[ This message was edited on Thu Feb 13 '14 at 1:51am by the author ]


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