## Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

** Geometry optimization with artifitial restrictions for part of molecule **
Pavel Semenyuk

psemenyuk@belozersky.msu.ru

I want to optimize geometry with artificial restriction - group of atoms is plane (but not constant, bond lenthes are variable), and no restrictions for the rest of molecule (2 dihedral angles equal to pi).

Really, I want to calculate a difference between energies of molecule in equilibrium geometry and restricted-optimal geometry. Help me please, how can I do it? Thank you in advance!

Wed Nov 10 '10 10:25pm

This message read **1059** times