Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
How to interpret the values for ivec1 and igrp1 variables?
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.
Fri Apr 14 '17 10:52am
This message read 617 times