Subject: summary of my request about geometry optimization while an electrical field is applied

From: Eduardo <[email-masked]>
Date: Thu, 10 Apr 2003 10:25:12 -0300

Sirs

	I am sending to you a summary of my requested posted recently:

 >Sirs
 >
 >         I would be very gratefull if someone pointed to me some softs
 > (preferible free and running under unix-pc plataforms) that can
 > performed organic molecules geometry optimization (AM1 and PM3 or PM5)
 > while an electrical field is being applied.
 >
 >         I will sumarize the responses
 >
 >                         Thanks a lot in advance
 >
 >                                         yours
 >
 >                                                 Eduardo
 >

Special thanks to:
***************************
Sergio Emanuel Galembeck
Assistant Professor in Physical Chemistry
Laboratorio de Modelagem Molecular
Departamento de Quimica
Faculdade de Filosofia, Ciencias e Letras de Ribeirao Preto
Universidade de Sao Paulo
Av Bandeirantes, 3900
Ribeirao Preto, SP
Brasil

suggestions:

- GAMESS: http://www.msg.ameslab.gov/GAMESS/
- NWChem: http://www.emsl.pnl.gov:2080/docs/nwchem/

*******************************
Dr. Vladimir Khavryutchenko
([email-masked])

I have got our software for the space structure optimization with external
electric field: the old version 'CLUSTER-Z1' and new one 'QuChem'. They both
run under Win32 or some UNIX platforms. You may read about some results in
the our publications:

E.Sheka, V.Khavryutchenko, E.A.Nikitina. - Quantum Technology on alpha-C:H
Film. Modeling Aspect. - Phys. Low-Dim. Struct. 1996, No 11/12, p.65-80.

E.Sheka, V.Khavryutchenko, P.Luskinovich, V.Nikishin, E.Nikitina, V.Ogenko,
I.Ryzhikov, I.Gorelkin. - Computer modelling in an electric field:
nanometric design with scanning tunnelling microscope.- Journal of the
British Inter- planetary Society, 1994, v. 47, p.325-330.

E.F.Sheka, V.Khavryutchenko, V.A.Zayetz. - Computer Modeling of Assembly of
Atoms in an Electric Field. - Int. J. Quant. Chem. 1996, v.57, No 4, p. 741.

****************************************
Mauricio Esguerra
([email-masked])

You can find MOPAC at:

http://www.webmo.net/support/mopac_linux.html
or the rpm in,
http://rpmfind.net/linux/RPM/linuxPPC/contrib/software/Applications/Chemistry/mopac-7.01-4.ppc.html

Comments Eduardo: I am not sure if this mopac version is straight

***************************************

DC Kleb ([email-masked]) kindly send to me an old summary 
that he got about this same issue:

Christoph van Wuellen ([email-masked]) wrote:

As far as I recall, Turbomole does the job.
You have to specify the "Geo-Field" option ($geofld).

Christoph van Wuellen.

_________________________________

Tao Li ([email-masked]) 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 ([email-masked]) 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 ([email-masked]) 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 ([email-masked]) 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 ([email-masked]) 
advises the semiempirical package VAMP. _ _ _ _ _ _ _ _ _ Uwe Huniar 
([email-masked])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 
_______________________________________________________________________________ 
Gaussian can, in fact, do optimizations with an applied external field. 
In some cases, Opt=Z-matrix and/or NOSYMM may be needed, depending on 
what the perturbation does to the molecule.
-- Joseph Ochterski, Ph.D Senior Customer Service Scientist 
[email-masked]

Eduardo comments: DC Kleb point a mopac version modified by Douglas 
Galvão ([email-masked]) that performs geometry 
optimizations+electric field, but I have notices that this soft doesn't 
work very well. Even this, I am mentioning it.

*************************************************************

	An last note: I heard that Cache (a interface do mopac2002) can do the 
job, but it is commercial.

		Thanks a lot

			yours

					Eduardo

-- 
Eduardo Lemos de Sa - [email-masked]
Dep. Quimica - Universidade Federal do Parana
Curitiba - PR - Brazil
Box: 19081 - Zip: 81531-990 - Phone: +55(41)361-3300