CCL: ERROR IN INITNF
- From: "Chris Perry" <christopher.perry2 *
wits.ac.za>
- Subject: CCL: ERROR IN INITNF
- Date: Tue, 14 Apr 2009 09:13:11 -0400
Sent to CCL by: "Chris Perry" [christopher.perry2++wits.ac.za]
Dear all
I've been trying to do a geometry optimization and frequency calculation on a
cadmium complex using the Douglas-Kroll-Hess method to account for relativistic
effects. However, I get the following error message:
************************************************
** ERROR IN INITNF. NUMBER OF VARIABLES ( 81) **
** INCORRECT (SHOULD BE BETWEEN 1 AND 50) **
************************************************
The root section of my input file looks as follows:
%Chk=8m_alv4_0a_monomer
%Mem=6000MB
%NprocShared=8
%NprocLinda=1
#P B3LYP/Gen
# Opt Pseudo=read
# Test Int(DKH)
# Freq
The error message only appears when I add the Int(DKH) keyword.
Does this mean that the Douglas-Kroll-Hess calculation is limited to systems
with 50 or less variables? Is there any way around this problem?
Thanks in advance
Christopher B. Perry, PhD
Lecturer, School of Chemistry
University of the Witwatersrand
PO Wits, Johannesburg
2050, South Africa