CCL:SUMMARY:geometry with an applied e-field

From: dck <kleb-0at0-citrin.chemie.uni-dortmund.de>
Subject: CCL:SUMMARY:geometry with an applied e-field
Date: Mon, 17 Jul 2000 13:13:39 +0200
Dear CCLers!
 Some days ago I had the following question:
 > Does anyone know what quantumchemical program is able to optimize a
 > geometry with an applied electrical field? All programs that I have
 > used until now allow only single point calculations with an E-field.
 here is a selection of the answers.
 by the way, gaussian allows single point energy, Force, and Scan
 calculations only with the field keyword. So all answers in this regard
 are skiped in this summary.
 Thanks for the answers
 dirk
 _________________________________
 Christoph van Wuellen (Christoph.van.Wuellen-0at0-ruhr-uni-bochum.de) wrote:
 As far as I recall, Turbomole does the job.
 You have to specify the "Geo-Field" option ($geofld).
 Christoph van Wuellen.
 _________________________________
 Tao Li (lit-0at0-engr.sc.edu) wrote:
 GAMESS allows you to optimize a geometry with an applied electric field.
 But, as far as I know, this kind of optimization can be done just for
 neutral molecules. To optimize
 charged molecules, you have to modify the original GAMESS code
 yourself.
 Tao
 _________________________________
 Scheila Braga (scheila-0at0-ifi.unicamp.br) wrote:
 Try the new version of hyperchem 6, you can dowload a demo version in
 the
 hypercube site (http://www.hyper.com).
  Just one thing, the units of electrical field in this program is
 atomics
 units, I don't know this relation with V/m or N/C. Please , if you know
 this
 relation tell me.
  Scheila Braga
 _________________________________
 Irena Efremenko (chrirena-0at0-techunix.technion.ac.il) wrote:
 I tried to solve a similar problem and found that for surfaces it may be
 reasonably modeled only by ASED MO method (by Alfred B. Anderson). Other
 programs suggest to include (point) charges instead of changing
 potentials.
 Sincerely,
 --
 Dr. Irena Efremenko
 _________________________________
 Theresa L. Windus (Theresa.Windus-0at0-pnl.gov) wrote:
   I believe that GAMESS US can do this calculation.  Check out
 http://www.msg.ameslab.gov/GAMESS/GAMESS.html
 Theresa
 __________________________________
 At last there were some answers in german language:
 Anselm Horn (Anselm.Horn-0at0-Organik.Uni-Erlangen.DE) advises the
 semiempirical package VAMP.
  _ _ _ _ _ _ _ _ _
 Uwe Huniar (uwe-0at0-tchibm2.chemie.uni-karlsruhe.de)recommends Turbomole. He
 is pointing to pages 165/166 in the turbomole-docu available under
 http://www.chemie.uni-karlsruhe.de/PC/TheoChem/turbomole/index.html
 _______________________________________________________________________________