From owner-chemistry@ccl.net Mon Aug  7 02:04:01 2017
From: "Ahmed Saeed ahmed_said5899~!~yahoo.com" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL:G: Applying forces in Gaussian jobs
Message-Id: <-52921-170807020112-8877-h+3USpL+GgVI80+c/v7q6Q*server.ccl.net>
X-Original-From: "Ahmed  Saeed" <ahmed_said5899{}yahoo.com>
Date: Mon, 7 Aug 2017 02:01:11 -0400


Sent to CCL by: "Ahmed  Saeed" [ahmed_said5899|-|yahoo.com]
Dear CCL subscribers,
I wanna optimize a twisted structure. At the end of 
the optimization job, the molecule is untwisted 
because the optimization returns the structure to a 
minimum. Is there a way to apply a twisting force to 
the molecule and run the optimization job to obtain 
the final optimized structure without untwisting? I 
know that Molecular Dynamics can do that, but I am 
asking about using gaussian 09 to achieve this goal. 
Thank you all.

Sincerely,
Ahmed Saeed
email: ahmed_said5899,yahoo.com


From owner-chemistry@ccl.net Mon Aug  7 03:00:01 2017
From: "Marcel Swart marcel.swart|-|icrea.cat" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL:G: Applying forces in Gaussian jobs
Message-Id: <-52922-170807025936-5143-DpA+X+r7rEv5/1qpVvicCg**server.ccl.net>
X-Original-From: "Marcel  Swart" <marcel.swart ~~ icrea.cat>
Date: Mon, 7 Aug 2017 02:59:33 -0400


Sent to CCL by: "Marcel  Swart" [marcel.swart{:}icrea.cat]
You can use constrained optimization where you fix (keep constant) one
dihedral for instance. See the manual how to do that.

M.

On 07 Aug 2017, at 08:01, Ahmed Saeed ahmed_said5899~!~yahoo.com <owner-chemistry:-:ccl.net> 
wrote:


Sent to CCL by: "Ahmed  Saeed" [ahmed_said5899|-|yahoo.com]
Dear CCL subscribers,
I wanna optimize a twisted structure. At the end of 
the optimization job, the molecule is untwisted 
because the optimization returns the structure to a 
minimum. Is there a way to apply a twisting force to 
the molecule and run the optimization job to obtain 
the final optimized structure without untwisting? I 
know that Molecular Dynamics can do that, but I am 
asking about using gaussian 09 to achieve this goal. 
Thank you all.

Sincerely,
Ahmed Saeed
email: ahmed_said5899::yahoo.com


From owner-chemistry@ccl.net Mon Aug  7 03:35:00 2017
From: "Marcel Swart marcel.swart,,icrea.cat" <owner-chemistry(0)server.ccl.net>
To: CCL
Subject: CCL: DFT-Poll 2017 open
Message-Id: <-52923-170807030435-8560-gXMCZzLqInrV/UxsagF+ow(0)server.ccl.net>
X-Original-From: "Marcel  Swart" <marcel.swart-$-icrea.cat>
Date: Mon, 7 Aug 2017 03:04:34 -0400


Sent to CCL by: "Marcel  Swart" [marcel.swart*|*icrea.cat]
Just a reminder, the DFT popularity poll 2017 is open from June 1 until October 1:
http://www.marcelswart.eu/dft-poll/
or use this link to go directly to the poll:
http://www.surveymoz.com/s/DFTPoll2017/

The 2016 news item can be found on the website:
http://www.marcelswart.eu/dft-poll/news2016.pdf

Apart from the 2010-2016 results also given are the
original references of the density functionals involved:
http://www.marcelswart.eu/dft-poll/references.html#start

and reviews/perspectives on DFT:
http://www.marcelswart.eu/dft-poll/reviews.html#start

Marcel

______________________________________________________
Prof. Dr. Marcel Swart, FRSC FYAE

ICREA Research Professor at
Institut de Qumica Computacional i Catlisi (IQCC)
Univ. Girona (Spain)

Chair Young Academy of Europe
Director IQCC
Chair COST Action CM1305 (ECOSTBio)
Organizer Girona Seminar 2018

web
http://www.marcelswart.eu
vCard
addressbook://www.marcelswart.eu/MSwart.vcf