Sent to CCL by: Torsten Bruhn [torsten.bruhn ~~ mail.uni-oldenburg.de] At 13:26 14.07.2005, you wrote:
Sent to CCL by: simon archive <ccl_archive###yahoo.co.uk>
Morning Everybody
I am starting out on a computational project and need
help. I wish to set up an input file for a
minimisation and freqency calculation for a platinum
complex using Gaussian 03, with two different basis
sets. Lanl2dz for Pt and 6-311++g(2d,2p) for Cl and O.
A copy of my input file is shown here:
%chk=testPtCl2O.chk
%mem=256MB
%nproc=1
# opt freq rb3lyp gen pseudo=read geom=connectivity
PtCl2O opt+freq Pt=lanl2dz C,O=6-311++g(2d,2p)
0 1
Pt
Cl 1 B1
Cl 1 B2 2 A1
O 1 B3 3 A2 2 D1
B1 2.28000000
B2 2.28000000
B3 1.95000000
A1 120.00000011
A2 119.99999978
D1 -180.00000000
1 2 1.0 3 1.0 4 1.0
2
3
4
Pt 0
lanl2dz
****
Cl O 0
6-311++g(2d,2p)
****
I get the following error message in the log file.
EOF while reading ECP pointer card.
Error termination via Lnk1e in /usr/local/g03/l301.exe
Hi,you only define the basis sets for your atoms, you forgot to define the Pseudopotentials for Pt. Add the following lines and your job should start:
Pt 0 lanl2dz There is a free line between basis sets and the ECP-definition greets -- Dipl.-Chem. Torsten Bruhn Carl von Ossietzky University Oldenburg Institute for Pure and Applied Chemistry P.O. Box 2503 D-26111 Oldenburg Germany Tel: +49(0)441-7983676 Fax: +49(0)441-7983329 E-mail: torsten.bruhn ~~ mail.uni-oldenburg.de