From owner-chemistry@ccl.net Thu Aug 4 22:32:01 2016 From: "Cina Foroutan-Nejad canyslopus:_:yahoo.co.uk" To: CCL Subject: CCL:G: Calculating interaction energy/bond energy between atoms in mole:G Message-Id: <-52356-160804154421-6046-/Qz+Uktv3h07QkbiwYlZ3g|*|server.ccl.net> X-Original-From: Cina Foroutan-Nejad Content-Type: multipart/alternative; boundary="----=_Part_16769299_2049207895.1470339849062" Date: Thu, 4 Aug 2016 19:44:09 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: Cina Foroutan-Nejad [canyslopus**yahoo.co.uk] ------=_Part_16769299_2049207895.1470339849062 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable You may compute interaction energy between any pair of atoms within the con= text of Interacting Quantum Atom theory (IQA). IQA analysis provides the en= ergy of each bond but to have "bond dissociation energy" you must have a re= ference state so you should define promotion energy.Yet, I cannot understan= d why you need energy of these bonds. To perform IQA the fastest software t= o the best of my knowledge is AIMAll. Good luck,Cina ---------------------------Cina Foroutan-Nejad, PhDCEITEC-Central European = Institute of TechnologyMasaryk University, Brno, Czech Republichttps://muni= .academia.edu/CinaForoutanNejad=20 On Thursday, 4 August 2016, 21:33, Yuanhe Li liyuanhe211^_^163.com wrote: =20 =20 Sent to CCL by: "Yuanhe=C2=A0 Li" [liyuanhe211_._163.com] Counterpoise is a correction for BSSE error in (weak) intermolecular intera= ction=20 energy. What you want is probably irrelevant to it. If you mean by cutting the 4 bonds:"1-4,5-28,3-8,11-17" simultaneously,=20 splitting the molecule in to two (tetra-radical?) fragment, and you want th= e=20 interaction between those (roughly equal to the sum of the bond energies). = You=20 can just calculate the two fragments A, B, the molecule AB; get the differe= nce=20 of electronic energy. This is a (very) strong interaction, thus no counterp= oise=20 is required. However, I can't see why this is meaningful, and the fragment= =20 electronic structure might be tricky. If you mean you want the bond energy for each of the 4 bonds, be aware that= the=20 bond energy of a bond inside a ring is ambiguous. You have the liberty to d= esign=20 reasonable processes to represent it, like rotating one side of the ring aw= ay=20 > from the bonding position, then calculate the singlet biradical. Also one= should=20 try to cancel any artificial interaction during the process like steric=20 repulsion. Or you can calculate the Laplacian bond order, which is well=20 correlated with bond energy in organic systems. (Laplacian bond order canno= t be=20 calculated by Gaussian, try Multiwfn: https://multiwfn.codeplex.com/) Sent to CCL by: "Nikhil=C2=A0 Maroli" [scinikhil[#]gmail.com]=20 Dear all,=20 im new to gaussian,=20 i wanted to calculate the interaction energy between the atoms in the=C2=A0= =20 molecules (image :=C2=A0=20 https://drive.google.com/file/d/0BxaQk_pcR9vibDhhTzFQQmZjOWM/view? usp=3Dsharing)=20 I know I can use counterpoise method by making it two fragments ,but how it= =C2=A0=20 is possible for finding interaction energy between the 1-4,5-28,3-8,11-17.= =C2=A0=20 how I make fragments?=20 Any suggestion will be helpful -=3D This is automatically added to each message by the mailing script =3D-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:=20 =C2=A0 =C2=A0 =C2=A0/=C2=A0 =C2=A0 =C2=A0------=_Part_16769299_2049207895.1470339849062 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
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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