Firefly and PC GAMESS-related discussion club

 
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Alexei Popov
alexei.a.popov@gmail.com

please post your complete $data group.

Best regards,
Alexei


On Fri Apr 14 '17 10:52am, Setia wrote
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>Let's say  I have an L-shaped molecule consisting of atom A (Z=3) at the top, atom B (Z=4) at the right-angled corner, and atom C (Z=5) at the right most position, hence forming a letter L. Now I want to scan the PES by moving only atom A along the vertical arm of the L while retaining the positions of B and C. How do I set the values for ivec1 and igrp1 to do such a scan?
>I have searched PC-Gamess manual but it doesn't explain these two variables in a complete way.