From owner-chemistry@ccl.net Sun Jun 28 23:20:01 2015 From: "Fedor Goumans goumans[#]scm.com" To: CCL Subject: CCL: About the calculation of Electrostatic interaction between two fragment in the TS Message-Id: <-51475-150628151426-28689-zBwu9uFTZ/6Mv1OkQ6Z9qw{}server.ccl.net> X-Original-From: Fedor Goumans Content-Type: multipart/alternative; boundary="------------000605070902020301000408" Date: Sun, 28 Jun 2015 21:14:21 +0200 MIME-Version: 1.0 Sent to CCL by: Fedor Goumans [goumans ~~ scm.com] This is a multi-part message in MIME format. --------------000605070902020301000408 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Dear Debasish, What you are looking for is simply applying the energy decomposition analysis to the transition state, the so-called activation strain model by Bickelhaupt: http://dx.doi.org/10.1039/B926828F (and numerous other papers by him and co-workers where this principle is applied). Hope this helps, Best wishes, Fedor On 6/27/2015 10:43 PM, Debasish Mandal debu1500=gmail.com wrote: > Dear CCL users, > Could anybody please let me know if > there is a way to calculate the Electrostatic interaction energy > between the two fragment in the TS? > If I split the TS into two fragments as frag1 and frag 2 and > calculated single point energies and then 'Energy of TS (opt) - (SP of > frag1 + SP of frag2) ' probably gives the interaction energy which are > the sum of DEpauli (Pauli repulsion), DEes (electrostatic), DEpol > (polarization) etc. But I need those interactions separately. > > > I look forward for your kind response. > > Thanks & Regards > > Debasish > > ====================================== > Debasish Mandal > Post Doctoral Research Fellow > C/o- Prof. Sason Shaik > Institute of Chemistry > The Hebrew University of Jerusalem, > Givat Ram Campus, > Jerusalem, Israel > E-mail: debu1500 : gmail.com > Mob.No-09674211360 > * > * > * > * > > “I’m thankful to all those who said ‘NO’ to me it's because of them, I > did it > > myself” Einstein > > -- Dr. T. P. M. (Fedor) Goumans Business Developer Scientific Computing & Modelling NV (SCM) Vrije Universiteit, FEW, Theoretical Chemistry De Boelelaan 1083 1081 HV Amsterdam, The Netherlands T +31 20 598 7625 https://www.scm.com https://twitter.com/SCM_Amsterdam --------------000605070902020301000408 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit Dear Debasish,

What you are looking for is simply applying the energy decomposition analysis to the transition state, the so-called activation strain model by Bickelhaupt: http://dx.doi.org/10.1039/B926828F (and numerous other papers by him and co-workers where this principle is applied).

Hope this helps,
Best wishes,
Fedor

On 6/27/2015 10:43 PM, Debasish Mandal debu1500=gmail.com wrote:

Dear CCL users,

Could anybody please let me know if there is a way to calculate the Electrostatic interaction energy between the two fragment in the TS?

If I split the TS into two fragments as frag1 and frag 2 and calculated single point energies and then 'Energy of TS (opt) - (SP of frag1 + SP of frag2) ' probably gives the interaction energy which are the sum of DEpauli (Pauli repulsion), DEes (electrostatic), DEpol (polarization) etc. But I need those interactions separately.

I look forward for your kind response.

Thanks & Regards

Debasish
======================================
Debasish Mandal
Post Doctoral Research Fellow
C/o- Prof. Sason Shaik
Institute of Chemistry
The Hebrew University of Jerusalem,
Givat Ram Campus,
Jerusalem, Israel
E-mail: debu1500 : gmail.com
Mob.No-09674211360
“I’m thankful to all those who said ‘NO’ to me it's because of them, I did it 
myself” Einstein

-- 
Dr. T. P. M. (Fedor) Goumans
Business Developer
Scientific Computing & Modelling NV (SCM)
Vrije Universiteit, FEW, Theoretical Chemistry
De Boelelaan 1083
1081 HV Amsterdam, The Netherlands
T +31 20 598 7625
https://www.scm.com
https://twitter.com/SCM_Amsterdam

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