convergence problems
Dear netters:
I am trying to get the energy of a molecule using the CBS-Q method included
in G98. I've tried everything I found in the manuals and books, but it failed
to converge.
The molecule is a radical cation, positive 1,2,3-thiadiazole.
For if there is somebody (with spare time) willing to try it and help me,
I am including the input:
%chk=23tcbsqp
#p CBS-Q Test
positive 1,2,3-thiadiazole - CBS-Q energy calculation
1 2
S
N,1,R2
C,1,R3,2,A3
N,2,R4,1,A4,3,0.,0
C,3,R5,1,A5,2,0.,0
H,3,R6,1,A6,2,180.,0
H,5,R7,3,A7,1,180.,0
Variables:
R2=1.67754496
R3=1.72225201
R4=1.19948006
R5=1.35757068
R6=1.075501
R7=1.07151657
A3=91.72935644
A4=107.53925482
A5=110.25406768
A6=122.34970766
A7=132.97856753
The input geometry comes from a geometry optimization at the HF/6-31(d'),
which is the first step in the CBS-Q energy calculation. The process fail
to converge during the 3rd step, that is, the MP2(full)/6-31G(d') geometry
optimization.
Any hints on how to solve this problem will be appreciated.
Thanks in advance. Best regards
=
Dr. Daniel Glossman Mitnik
*************************************************************************=
***********
Dr. Daniel Glossman Mitnik
Centro de Investigaci=F3n en Materiales Avanzados (CIMAV)
Departamento de Pol=EDmeros =
Phone: (52) 1 4391151
Miguel de Cervantes 120 =
FAX: (52) 1 4391112
Complejo Industrial Chihuahua =
E-mail: glossman.,at,.mail.cimav.edu.mx
Chihuahua, Chih. 31109 =
glossman.,at,.hotmail.com
Mexico
*************************************************************************=
***********