You may compute interaction energy between any pair of = atoms within the context of Interacting Quantum Atom theory (IQA). IQA anal= ysis provides the energy of each bond but to have "bond dissociation energy= " you must have a reference state so you should define promotion energy.

Yet, I cannot understand why you need energy of these = bonds. To perform IQA the fastest software to the best of my knowledge is A= IMAll.

Good luck,=

Cina

---------------------------

Cina Foroutan-Nejad, PhD

CEITEC-Central European Instit= ute of Technology

Masaryk University, Br= no, Czech Republic

https://muni.academia= .edu/CinaForoutanNejad

On Thursday, 4 August 2016, 21:33, Yuanhe Li liyuanhe21= 1^_^163.com <owner-chemistry ~~ ccl.net> wrote:

Sent to CCL by: "Yuanhe Li" [li= yuanhe211_._163.com]
Counterpoise is a correction for BSSE error in (wea= k) intermolecular interaction
energy. What you want is probably irrelev= ant to it.

If you mean by cutting the 4 bonds:"1-4,5-28,3-8,11-17" s= imultaneously,
splitting the molecule in to two (tetra-radical?) fragme= nt, and you want the
interaction between those (roughly equal to the su= m of the bond energies). You
can just calculate the two fragments A, B,= the molecule AB; get the difference
of electronic energy. This is a (v= ery) strong interaction, thus no counterpoise
is required. However, I c= an't see why this is meaningful, and the fragment
electronic structure = might be tricky.

If you mean you want the bond energy for each of th= e 4 bonds, be aware that the
bond energy of a bond inside a ring is amb= iguous. You have the liberty to design
reasonable processes to represen= t it, like rotating one side of the ring away
> from the bonding pos= ition, then calculate the singlet biradical. Also one should
try to can= cel any artificial interaction during the process like steric
repulsion= . Or you can calculate the Laplacian bond order, which is well
correlat= ed with bond energy in organic systems. (Laplacian bond order cannot be calculated by Gaussian, try Multiwfn: https://multiwfn.codeplex.com/)

Sent to CCL by: "Nikhil Maroli" [scinikhil[#]gmail.com]
Dear all= ,
im new to gaussian,
i wanted to calculate the interaction energy = between the atoms in the
molecules (image :
https://drive.google.com/file/d/0BxaQk_pcR9vibDhhTzFQQmZjOWM/vi= ew?
usp=3Dsharing)

I know I can use counterpoise method by m= aking it two fragments ,but how it
is possible for finding intera= ction energy between the 1-4,5-28,3-8,11-17.
how I make fragments= ?
Any suggestion will be helpful

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