CCL:G: Calculating interaction energy/bond energy between atoms in mole:G



You may compute interaction energy between any pair of atoms within the
 context of Interacting Quantum Atom theory (IQA). IQA analysis 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 AIMAll.
 Good luck,Cina
 ---------------------------Cina Foroutan-Nejad, PhDCEITEC-Central European
 Institute of TechnologyMasaryk University, Brno, Czech Republichttps://muni.academia.edu/CinaForoutanNejad
     On Thursday, 4 August 2016, 21:33, Yuanhe Li liyuanhe211^_^163.com
 <owner-chemistry ~~ ccl.net> wrote:
 Sent to CCL by: "Yuanhe  Li" [liyuanhe211_._163.com]
 Counterpoise is a correction for BSSE error in (weak) intermolecular interaction
 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,
 splitting the molecule in to two (tetra-radical?) fragment, and you want the
 interaction between those (roughly equal to the sum 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 (very) strong interaction, thus no counterpoise
 is required. However, I can'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 the 4 bonds, be aware that the
 bond energy of a bond inside a ring is ambiguous. You have the liberty to design
 reasonable processes to represent it, like rotating one side of the ring away
 > from the bonding position, then calculate the singlet biradical. Also one
 should
 try to cancel any artificial interaction during the process like steric
 repulsion. Or you can calculate the Laplacian bond order, which is well
 correlated 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/view?
 usp=sharing)
 I know I can use counterpoise method by making it two fragments ,but how
 it 
 is possible for finding interaction energy between the 1-4,5-28,3-8,11-17. 
 how I make fragments?
 Any suggestion will be helpful
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 <html><head></head><body><div style="color:#000;
 background-color:#fff; font-family:bookman old style, new york, times,
 serif;font-size:16px"><div
 id="yui_3_16_0_ym19_1_1470330095785_17817"><span
 id="yui_3_16_0_ym19_1_1470330095785_17816">You may compute
 interaction energy between any pair of atoms within the context of Interacting
 Quantum Atom theory (IQA). IQA analysis provides the energy of each bond but to
 have "bond dissociation energy" you must have a reference state so you
 should define promotion
 energy.</span></div><div><span>Yet, I cannot understand
 why you need energy of these bonds. To perform IQA the fastest software to the
 best of my knowledge is
 AIMAll.</span></div><div><span></span><br></div><div><span>Good
 luck,</span></div><div><span>Cina</span></div><div><span></span><br></div><div><span></span><br></div><div><span></span><br></div><div
 id="yui_3_16_0_ym19_1_1470330095785_18330"><span>---------------------------</span></div><div
 id="yui_3_16_0_ym19_1_1470330095785_18327"><span>Cina
 Foroutan-Nejad, PhD</span></div><div
 id="yui_3_16_0_ym19_1_1470330095785_18329"
 dir="ltr"><span
 id="yui_3_16_0_ym19_1_1470330095785_18328">CEITEC-Central European
 Institute of Technology</span></div><div
 dir="ltr"><span>Masaryk University, Brno, Czech
 Republic</span></div><div dir="ltr"><span>https://muni.academia.edu/CinaForoutanNejad</span></div>;
 <div
 class="qtdSeparateBR"><br><br></div><div
 class="yahoo_quoted" style="display: block;"> <div
 style="font-family: bookman old style, new york, times, serif; font-size:
 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue,
 Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div
 dir="ltr"><font face="Arial" size="2"> On
 Thursday, 4 August 2016, 21:33, Yuanhe Li liyuanhe211^_^163.com
 &lt;owner-chemistry ~~ ccl.net&gt;
 wrote:<br></font></div>  <br><br> <div
 class="y_msg_container"><br>Sent to CCL by:
 "Yuanhe&nbsp; Li" [liyuanhe211_._163.com]<br>Counterpoise is
 a correction for BSSE error in (weak) intermolecular interaction
 <br>energy. What you want is probably irrelevant to
 it.<br><br>If you mean by cutting the 4
 bonds:"1-4,5-28,3-8,11-17" simultaneously, <br>splitting the
 molecule in to two (tetra-radical?) fragment, and you want the
 <br>interaction between those (roughly equal to the sum of the bond
 energies). You <br>can just calculate the two fragments A, B, the molecule
 AB; get the difference <br>of electronic energy. This is a (very) strong
 interaction, thus no counterpoise <br>is required. However, I can't see
 why this is meaningful, and the fragment <br>electronic structure might be
 tricky.<br><br>If you mean you want the bond energy for each of the
 4 bonds, be aware that the <br>bond energy of a bond inside a ring is
 ambiguous. You have the liberty to design <br>reasonable processes to
 represent it, like rotating one side of the ring away <br>&gt; from
 the bonding position, then calculate the singlet biradical. Also one should
 <br>try to cancel any artificial interaction during the process like
 steric <br>repulsion. Or you can calculate the Laplacian bond order, which
 is well <br>correlated with bond energy in organic systems. (Laplacian
 bond order cannot be <br>calculated by Gaussian, try Multiwfn: <a
 href="https://multiwfn.codeplex.com/";
 target="_blank">https://multiwfn.codeplex.com/</a>)<br><br><br><br>Sent
 to CCL by: "Nikhil&nbsp; Maroli" [scinikhil[#]gmail.com]
 <br>Dear all, <br>im new to gaussian, <br>i wanted to
 calculate the interaction energy between the atoms in the&nbsp;
 <br>molecules (image :&nbsp; <br><a href="https://drive.google.com/file/d/0BxaQk_pcR9vibDhhTzFQQmZjOWM/view?";
 target="_blank">https://drive.google.com/file/d/0BxaQk_pcR9vibDhhTzFQQmZjOWM/view?</a><br>usp=sharing)
 <br><br>I know I can use counterpoise method by making it two
 fragments ,but how it&nbsp; <br>is possible for finding interaction
 energy between the 1-4,5-28,3-8,11-17.&nbsp; <br>how I make fragments?
 <br>Any suggestion will be
 helpful<br><br><br><br>-= This is automatically added to
 each message by the mailing script =-<br>To recover the email address of
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