Subject: CCL:SUMMARY:geometry with an applied e-field

From: dck <[email-masked]>
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 ([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

_______________________________________________________________________________

---

From: Joseph Ochterski <[email-masked]>
Date: Mon, 17 Jul 2000 11:09:52 -0400

> are skiped in this summary.

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]