CCL:G: how to freeze in gaussian
- From: Aniruddha Ganguly <ani.physichem(-)gmail.com>
- Subject: CCL:G: how to freeze in gaussian
- Date: Wed, 16 Dec 2015 11:38:47 +0530
If you are trying to freeze a bond length, the simplest option would be to
use the letter "F" after the particular bond length in the variable
portion, say for example
b4= x.xxx F
Thus, that particular length will freeze during the calculation.
But, in that case you will have to change the "Opt" keyword with
"Popt"
(partial optimization).
I hope it helps.
Regards,
Aniruddha
*Aniruddha Ganguly*
*c/o Prof. Nikhil Guchhait*
*Senior Research Fellow*
*Department of Chemistry*
*University of Calcutta*
*92, A.P.C. Road*
*Kolkata-700009*
On Wed, Dec 16, 2015 at 5:15 AM, Sofia Vasilakaki svasilak(-)chem.uoa.gr <
owner-chemistry=ccl.net> wrote:
>
> Sent to CCL by: "Sofia Vasilakaki" [svasilak%a%chem.uoa.gr]
> Hi,
>
> There are a few things you might want to try. Usually 'nosymm' keyword
> will keep the atoms fixed during opt. 'modredundant' usually works for me.
> There are some examples here http://www.gaussian.com/g_tech/g_ur/k_opt.htm
> (scroll down) in case you haven't seen them.
>
> Here http://www.ccl.net/chemistry/resources/messages/2004/06/02.007-dir/
> is an older thread.
>
>
> Cheers,
> Sofia V.
>
>
>
> >
> > Sent to CCL by: "kiran k" [kd2f..mtmail.mtsu.edu]
> > Dear CCLusers,
> >
> > Could anyone suggest how to find interaction energy between
formaldehyde
> > and
> > fluoride ion in gaussian using z-matrix, by keeping the distance
> constant.
> > After the calculation, the distance changed. Here is my example input
> look
> > like
> >
----------------------------------------------------------------------
> > #P B3LYP/6-31+G* opt Test
> >
> > Geometry Optimization
> >
> > -1 1
> > C
> > O 1 r2
> > F 1 r3 2 a3
> > H 1 r4 2 a4 3 d4
> > H 1 r5 2 a5 3 d5
> > Variables:
> > r2= 1.2246
> > a3= 90.00
> > r4= 1.1017
> > a4= 122.24
> > d4= 354.18
> > r5= 1.1017
> > a5= 122.24
> > d5= 174.18
> > constant:
> > r3= 2.5000
> >
> > Thank you in advance>
>
>