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Re^2: Potential energy surface scan using Cartesian coordinates

Patrick SK Pang

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,

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

>yes this is possible. See the following link:


>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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