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!


[ Previous ] [ Next ] [ Index ]           Wed Nov 10 '10 10:25pm
[ Reply ] [ Edit ] [ Delete ]           This message read 850 times