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Re^2: Raman frequency for minerals and the first PC Gamess user contact with this software.
Andrei Ionut Apopei
andrei_ionut1987@yahoo.com
>Gaussian03W can be applied to crystal, because it has the facility of boundary condition. Hence, I think that you can calculate Raman frequency of minerals by G03W in principle. On the other hand, the present version of PCGamess/Firefly has no facility of boundary condition. Nevertheless, if you want to calculate Raman frequency by this program, before that, you should make an appropriate cluster model for the inorganic crystal which you desire.But how? I can not click on the PBC button. Sorry for off topic.
stud. Andrei I. A.
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Mon Sep 21 '09 8:49pm
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