Sent to CCL by: Debellis Anthony CE US [anthony.debellis*ciba.com]
Dear Pascal,
I assume you are using the SDD basis which places D95V on atoms up to
Ar. I would try to converge the SCF using the minimal LanL2MB basis
first, followed by guess=read with the larger basis.
Regards,
Anthony
_________________________
Dr. Anthony D. DeBellis
Research Fellow - Coating Effects Research
Ciba Specialty Chemicals Corp.
540 White Plains Road
Tarrytown, NY 10591
USA
Phone: 914 785 2949
Fax: 914 785 3681
E-mail: anthony.debellis#,#cibasc.com
Internet: www.ciba.com
Sent to CCL by: Pascal Boulet [pascal.boulet]~[univ-provence.fr]
Dear CCL users,
I am trying to optimize the structure of a cluster of zirconium oxide
with gaussian. I just cut a cluster from ZrO2 surface and saturated the
cluster with hydrogen atoms. I'm using the Stuttgart pseudopotential for
Zr and O. The SCF is not converging. I tried first the default
algorithm, then switched to Fermi, then to QC (which failed at some
point, for some obscur reasons) and now I'm using the combined keywords:
cdiis, novaracc and vshift. Still no convergence.
Does anyone know a way to make gaussian converge?
Thank you for your help,
Regards
Pascal
--
Dr. Pascal Boulet, Computational Chemist University of Aix-Marseille I,
II and III, and CNRS
UMR6264: Laboratoire Chimie Provence
Centre Saint-Jerome, case MADIREL
F-13397 MARSEILLE Cedex 20, France
Tel. +33 (0) 491 63 71 17 Fax. +33 (0) 491 63 71 11
courriel: pascal.boulet-,-univ-provence.fr http://www.lc-provence.fr
http://allos.up.univ-mrs.fr/boulethttp-:-//www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/spammers.txt
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