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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!
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Wed Nov 10 '10 10:25pm
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