PC GAMESS-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

there are about one hundred of people already registered on this forum. While it is natural to address technical questions to the PC GAMESS developers, we would be very glad if other people will help us to maintain this forum and answer a generic questions not related with the specific knowledge of the PC GAMESS internals!

Best regards,  
Alex Granovsky


On Mon Mar 5 '07, greisen wrote
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>Hi,

>I am trying to simulate different reactions using PC-GAMESS and I am looking at the conversion of methanol to methanal. I start by building the structure of methanol and set runtyp=hessian in order to obtain a hessian for the sadpoint calculation. I take the hessian from the first run and use it in the runtyp=sadpoint.

>My questions are:

>1. I take the final energy from the sadpoint log-file and plot it which gives my a reverse parabola which I would expect but how to interpreted the result. Is it the reaction step
> � � � � CH3OH -> CH3O- + H+

>2. When I change from sadpoint to IRC I get another result where the final energy curve is a decreasing exponential which I do not expect.

>Any help or advise appreciated. Thanks in advance

>Best regards
>Per
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