wrote: >=20 >=20 > Sent to CCL by: "Karthick N K" [nkkarthick1021]![gmail.com] > Hello, > I am a research scholar working on chemical physics...I need to perform m= p2 level calculation using Gaussian09W programme package by including disper= sion term..can you please tell me what is the keyword to include dispersion i= n mp2 level calculations? If the calculation completes successfully, how to c= onfirm from the output file whether dispersion has been included? Please hel= p me in this regard... >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script =3D= ->=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20>=20>=20>=20>=20 >=20 --Apple-Mail-98A22F46-0381-4D56-808A-D1DF7D7183F5 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable

Hello,

Disper= sion interactions are included implicitly in MP2, but are overestimated. See= e.g. the work of Sponer/Hobza on stacking interactions in DNA bases (2002-2= 006), or the work (and reviews) by Stefan Grimme.

M= .

_____________________________________=
Prof Dr Marcel Swart, FRSC

ICREA= Research Professor at
Institut de Qu=C3=ADmica Computacional i= Cat=C3=A0lisi (IQCC)
Univ. Girona (Spain)

COST Action CM1305 (ECOSTBio) chair
Girona Seminar 2016 organizer
IQCC director
Yo= ung Academy of Europe (Board) member

<= br>

Web

htt= p://www.marcelswart.eu

vCard

addressbook://www.marce= lswart.eu/MSwart.vcf

On 22 Jul 2017= , at 03:05, Karthick N K nkkarthick1021() gmail= .com <owner-chemistry===ccl.= net> wrote:

=
Sent to CCL by: "Karthick N K" [nkkarthick1021]![gmail.com]
Hello,
I a= m a research scholar working on chemical physics...I need to perform mp2 lev= el calculation using Gaussian09W programme package by including dispersion t= erm..can you please tell me what is the keyword to include dispersion in mp2= level calculations? If the calculation completes successfully, how to confi= rm from the output file whether dispersion has been included? Please help me= in this regard...

=
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= --Apple-Mail-98A22F46-0381-4D56-808A-D1DF7D7183F5-- From owner-chemistry@ccl.net Sat Jul 22 05:57:01 2017 From: "navjot navu1989mann++gmail.com" To: CCL Subject: CCL: activation strain model Message-Id: <-52905-170722055631-27996-qlcZUYMqvyBN8ftngHamMw..server.ccl.net> X-Original-From: navjot Content-Type: multipart/alternative; boundary="94eb2c06abb8b1df140554e4fe35" Date: Sat, 22 Jul 2017 15:26:25 +0530 MIME-Version: 1.0 Sent to CCL by: navjot [navu1989mann*|*gmail.com] --94eb2c06abb8b1df140554e4fe35 Content-Type: text/plain; charset="UTF-8" As described in activation strain model the activation energy for a particular reaction is combination of strain energy and interaction energy. I want to know the procedure to calculate strain energy from IRC profile. With regards Navjot kaur JRF --94eb2c06abb8b1df140554e4fe35 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

As described in activation strain model the activation ene= rgy for a particular reaction is combination of strain energy and interacti= on energy. I want to know the procedure to calculate strain energy from IRC= profile.=C2=A0

With regards=C2=A0

Navjot kaur=

JRF=C2=A0

--94eb2c06abb8b1df140554e4fe35--