Dear Dr. Catherine,
I tried all your methods but nothing worked. When I replaced Cd with Cr it did not show any error (although it did not converge, may be due to other issue). So it seems the problem is not with the empty line or ****. Also my latest input is as follows:
%chk=a.chk
%nproc=4
%mem=60MW
#p b3lyp/gen pseudo=read opt counterpoise=5
title
0 1 -4 1 1 1 1 1 1 1 1 1
Cd(Fragment=1) 0.03610900 -0.05624800 -0.0490050
Cl(Fragment=1) 2.33192200 -1.18838500 0.9159510
Cl(Fragment=1) 1.11114500 2.62546300 0.0654750
.
.
.
.
.
H(Fragment=5) 0.37163500 -3.55841500 5.4056200
C N Cl H 0
6-31+G(d)
****
Cd 0
LANL2DZ
****
Cd
LANL2DZ
It is converging with the Warning message:
Warning! Cd atom 1 has 48 valence electrons but only 18 basis functions.
Also about assigning the charge of each fragment it is saying:
Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000
Condensed to fragments (all electrons):
1 0.000523
2 0.001234
3 -0.000166
4 -0.000022
5 0.998431
Kindly help.
regards.
Partha P. Kundu
PhD student
Light Scattering Laboratory
Chemistry & Physics of Materials Unit
Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Bangalore, 560064 INDIA
Phone +91 80 2208 2811/2853 (Lab)
On Thu, Nov 24, 2011 at 1:25 PM, Esterhuysen, Catharine, Dr <ce/./sun.ac.za> <ce/./sun.ac.za> wrote:
Hi!I've sometimes had this kind of problem and often this has to do with empty lines and/or asterisks when giving the Gen basis set at the end. Play with taking out the asterisks at the end of the basis set definition and if that doesn't work try omitting the open line between basis set definition and ecp definition.Good luck!Catharine
From: owner-chemistry+ce==sun.ac.za/./ccl.net [mailto:owner-chemistry+ce==sun.ac.za/./ccl.net] On Behalf Of partha kundu partha1kundu/./gmail.com
Sent: 23 November 2011 02:42 PM
To: Esterhuysen, Catharine, Dr <ce/./sun.ac.za>
Subject: CCL: optimization problem
Sorry,
My message was incomplete.
it should be
I am trying to optimize a structure using counterpoise keyword to assign different charge and spin for different fragment. My input is like:
%chk=cd.chk
%mem=200MW
%nproc=4
# b3lyp/gen pseudo=read opt counterpoise=2
Title Card Required
0,1 -4,1 4,1
Cd 0.03610900 -0.05624800 -0.04900500 1
Cl 2.33192200 -1.18838500 0.91595100 1
.
.
.
.
H 0.37163500 -3.55841500 5.40562000 2
C N H 0
STO-3G
****
Cl 0
3-21G
****
Cd 0
LANL2DZ
****
Cd 0
LANL2DZ
Output is saying:
Warning! Cd atom 1 has 48 valence electrons but only 18 basis functions.
This is less than a minimal basis set!
Also the mulliken charge I am getting is sometimes 4,0,-4.
I would appreciate any help resolving the problem.
With kind regards.
Partha.
On Wed, Nov 23, 2011 at 4:48 PM, Partha Kundu partha1kundu,gmail.com <owner-chemistry,ccl.net> wrote:
Sent to CCL by: "Partha Kundu" [partha1kundu[-]gmail.com]
Dear All,
I am trying to optimize a structure using counterpoise keyword to assign different charge and spin for different fragment. My input is like:
%chk=cd.chk
%mem=200MW
%nproc=4
# b3lyp/gen pseudo=read scf=(tight,maxcycle=1000)counterpoise=2 opt
Title Card Required
0,1 -4,1 4,1
Cd 0.03610900 -0.05624800 -0.04900500 1
Cl 2.33192200 -1.18838500 0.91595100 1
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