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Constrained (partial Hessian) vibrational analysis
Dmitry Ryndyk
dmitry.ryndyk@mail.ru
Is it possible to use PC GAMESS/Firefly for constrained vibrational analysis, when some coordinates are fixed? It is also known as the partial Hessian vibrational analysis (PHVA), in which only a subblock of the Hesssian matrix is diagonalized to yield vibrational frequencies. Of cause, if the full Hessian matrix is known, it is easy to do PHVA, but it is very time-consuming to calculate the elements, which are not used.
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Sat Oct 31 '09 4:45pm
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