Subject: Cartesian force constants in G98

From: Maija Lahtela <[email-masked]>
Date: Wed, 16 Jun 1999 06:41:40 +0300

Dear all,

We would appreciate your help in our problem dealing with Cartesian force
constants in G98. 
We noticed that for small molecules options (#P PM3 Opt Freq )will print
frequencies and force constants but for large molecules it doesn't print  
either frequencise nor force constants.
For large molecules we have used the following  options (#P PM3 Opt Freq
Iop(7/29=1,7/33=1)). The problem is that by using Iop(7/29=1,7/33=1) the
force constants are different than if is not used.

Does anyone know why Freq-option doesn't print the IR-spektrum and
force constants for large molecules ?

THANKS IN ADVANCE!

Sincerely Yours,

Maija Lahtela-Kakkonen

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Maija Lahtela-Kakkonen
Researcher
CSC-Center for Scientific Computing
Tekniikantie 15 a D
P.O.Box 405
FIN-02101 ESPOO FINLAND
TEL 358-9-4572079
FAX 358-9-4572302
E-MAIL [email-masked]
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