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Re: Potential energy surface scan using Cartesian coordinates

Alex Granovsky

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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