CCL: About the calculation of Electrostatic interaction between two fragment in the TS

[Fedor Goumans <goumans^-^scm.com>]

Dear Debasish,

I can only tell about the little bit I know about the Ziegler-Rauk ETS implementation of EDA in in ADF.

Within ADF, one can do EDA just fine with open-shell systems, however, for technical reasons in the current implementation one would have to prepare the fragments using restricted orbitals, as e.g. described in this example:
http://www.scm.com/Doc/Doc2014/ADF/Examples/page148.html

Best wishes,
Fedor

On 6/29/2015 11:14 AM, Debasish Mandal debu1500[#]gmail.com wrote:

Hi,

        Thank you very much for your reply.  I have read few papers about Energy decomposition analysis and all of them are performed on closed shell system. could you please let me know EDA is reliable for open system also?

Is there any way to calculate only the Coulomb interactions between the two fragments? Please let me know if there is any program for this calculations? 

I look forward to your kind reply.

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

On Sun, Jun 28, 2015 at 10:14 PM, Fedor Goumans goumans[#]scm.com <owner-chemistry:_:ccl.net> wrote:

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 

--
 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