ONIOM question
- From: Irena Efremenko <chrirena %-%
at %-% techunix.technion.ac.il>
- Organization: Department of Chemical Engineering, Technion - Israel
Institute of Technology, Haifa 32000
- Subject: ONIOM question
- Date: Mon, 19 Jul 1999 19:30:43 +0300
Hello,
I'm very grateful to all who response my previous ONIOM question. I
succeeded to pass initialization, but faced another problem. Now I
received the following error message:
ONIOM: generating new system at layer 2
ONIOM: saving gridpoint 6
ONIOM: restoring gridpoint 9
82 basis functions 246 primitive gaussians
44 alpha electrons 44 beta electrons
nuclear repulsion energy 604.7038023430 Hartrees.
Simple Huckel Guess.
NBasis= 82 NMin= 87 so simple Huckel guess is impossible.
Error termination via Lnk1e in /usr/local/g98/l401.exe.
Would you so kind to point me out what is the reason for this error and
how can I fix it.
Many thanks in advance,
Irena