Hi there
Try changing the
coordinate system from internal coordinates to cartesian. I seem to remember
this helped me once with a similar error. I hope it may help you.
Best
regards,
===============================================
Joaquin Barroso-Flores, Ph. D.
Facultatea de Chimie
Universitatea Babes-Bolyai
Cluj-Napoca, Romania
http://joaquinbarroso.com
http://joaquinbarroso.wordpress.com
Correo alterno:
joaquinbarroso''a''chem.ubbcluj.ro
joaquin.barroso''a''gmail.com
"Blogastronomía":
http://joaquinbarroso.blogspot.com
===============================================
--- El
mar 14-abr-09,
Chris Perry christopher.perry2]*[wits.ac.za
<owner-chemistry!A!ccl.net> escribió:
De:: Chris Perry christopher.perry2]*[wits.ac.za
<owner-chemistry!A!ccl.net>
Asunto: CCL: ERROR IN INITNF
A: "Flores,
Joaquin Barroso -id#4bi-" <joaco_barroso!A!yahoo.com>
Fecha: martes, 14
abril, 2009, 8:13 am
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
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