ONIOM DFT/AM1 calculations with Osmium
- From: Gali Drudis i Sole <gali (+ at +) klingon.uab.es>
- Subject: ONIOM DFT/AM1 calculations with Osmium
- Date: Fri, 8 Mar 2002 18:57:03 +0100
I am trying to calculate a large molecule using a hybrid method. The
molecule contains an osmium tetroxide plus a large organic
residue. The procedure will involve an ONIOM calculation using a small
DFT region plus a large semiempiric region. However, the ONIOM method
requires that the whole molecule be described by the low method, AM1
in this case. The problem arises when I try to calculate the whole
molecule using AM1.
To my unluck, not only is Osmium not parametrized in Gaussian98.A9,
but the VSTO-3G basis does not suppor athoms greater than N=54 (osmium
has an atomic number of 76). To make things worse, looking inside the
code, every athom with N>54 is exchanged by Xe in link 301. But Xenon
is described without d orbitals, and therefore I get the following
error:
========================================================================
(Enter /QFsoft/g98/l301.exe)
Standard basis: VSTO-3G (5D, 7F)
Atomic number 76 exceeds maximum of 54 in STO -- maximum used.
There are 5 symmetry adapted basis functions of A' symmetry.
There are 1 symmetry adapted basis functions of A" symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
6 basis functions 18 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.0493269225 Hartrees.
Leave Link 301 at Fri Mar 8 18:49:55 2002, MaxMem= 6291456 cpu: 0.1
(Enter /QFsoft/g98/l401.exe)
Simple Huckel Guess.
NBasis= 6 NMin= 11 so simple Huckel guess is impossible.
Error termination via Lnk1e in /QFsoft/g98/l401.exe.
========================================================================
Link 401 complains that not enough basis functions are available. Do
you have any hint how I could solve this problem?
Many thanks in advance,
--
Galí Drudis i Solé
gali (+ at +) klingon.uab.es
Universitat Autònoma de Barcelona
Unitat de Química
Lab: C7/157
Tel: +34 93-581.28.14
Fax: +34 93-581.29.20