Subject: semiemp. QC with d-orbitals

From: [email-masked] (Ferenc Molnar)
Date: Thu, 7 Jul 94 17:49:44 +0200

Dear Netters:
A friend of mine needs information about thermodynamic
data of systems containing compounds similar to PF6-.
She wants to do some semiempirical calculations.
MOPAC is not able to treat this systems because
of the missing d-orbitals.

Does anybody know about semiempirical quantum
chemical programs which can provide these data?

Thank you very much in advance.

Best regards,

Ferenc

Ferenc Molnar

---------------------------------------------------------------------------
Institut fuer Physikalische und Theoretische Chemie
- Lehrstuhl Prof. Dick -                   Tel.:  (+49) 941 943-4466 /-4486
Universitaet Regensburg                    Fax.:  (+49) 941 943-4488
Universitaetsstrasse 31
D-93053 Regensburg
Deutschland / Germany
---------------------------------------------------------------------------
EMail (SMTP):  [email-masked]
---------------------------------------------------------------------------
:-) I wish to have no connection with any ship that does not sail fast,
    for I intend to go in harm's way.
       -- John Paul Jones, USN 1747-1792 ;-)
---------------------------------------------------------------------------