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Re^2: Potential energy surface scan using Cartesian coordinates

Patrick SK Pang
pangsiukwong@gmail.com


Dear Alex,

To my understanding, the geometry optimization under electric field should be done in Cartesian coordinates; therefore, NVAR=0 should be specified, and $ZMAT DLC=.T. AUTO=.T. $END no longer function. However, I cannot find input examples of scan regarding this situation. Please advise!

Best regards,
Patrick

On Sun Jan 4 '15 6:31pm, Alex Granovsky wrote
---------------------------------------------
>Dear Patrick,

>yes this is possible. See the following link:

>http://classic.chem.msu.su/gran/gamess/scan.htmlhttp://classic.chem.msu.su/gran/gamess/scan.html

>as well as Firefly's manual.

>Kind regards,
>Alex Granovsky
>
>
>
>
>On Fri Jan 2 '15 1:12pm, Patrick SK Pang wrote
>----------------------------------------------
>>Can Firefly program carry out the potential energy surface scan using Cartesian coordinates? If so, how can I construct the input file? The reason why Cartesian coordinates are required is that I need to calculate molecules under electric field.


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