Subject: Geometry of isotopic substituted structures

From: jochen <[email-masked]>
Date: Mon, 9 Sep 1996 11:52:44 +0200 (MET DST)

Dear Netters,

recently a friend came up with the problem of geometry optimization of
deuterated species. He is expecting slighthly different geometries for
the different isotopic species that are not only originated in the 
zero point vibrations.
Packages like GAMESS and gaussian only use isotopic information in
frequency calculations. Are there any other packages that use this
information in geometry optimizations.

Thank you,
Jochen

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|  Jochen Kuepper                                                       |
|                                                                       |
|  Heinrich-Heine-Universitaet Duesseldorf   [email-masked]  |
|  Institut fuer Physikalische Chemie I                                 |
|  Universitaetsstrasse 26.43.02.29          phone ++49-211-8113681     |
|  40225 Duesseldorf                         fax   ++49-211-8115195     |
|  Germany                                                              |
|                                                                       |
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