RE: counterpoise correction

do a single point calculation.

best wishes<= /div>

utpal

On Tue, Dec 17, 2013 at 2:53 PM, m gh mahnaz271163:-:yahoo.com <owner-chemistry~~ccl.net>= wrote:

Sent to CCL by: "m =A0gh" [mahnaz271163(~)yahoo.com]
I want to get the SCF energy of a molecule. I have the X-ray structure of t= he molecule, so I do not wnat to optimize the structure. How can I get the = SCf energy?

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--089e011827f639900d04edb91094-- From owner-chemistry@ccl.net Tue Dec 17 08:11:01 2013 From: "Domenico Quartarolo quartarolo _ unical.it" To: CCL Subject: CCL: counterpoise correction Message-Id: <-49456-131217081007-2096-3xk8yPgbeAuZ6aRaVKIqSw+/-server.ccl.net> X-Original-From: "Domenico Quartarolo" Date: Tue, 17 Dec 2013 08:10:06 -0500 Sent to CCL by: "Domenico Quartarolo" [quartarolo[#]unical.it] Dear CCLrs, I would like to ask if does it make sense to counterpoise correct the following substitution reaction: 2A + B2(dimer)---> BA2 (trimer) + B or the binding energy can be "simply" calculated by quantum-chemical methods without taking into account, in someway, counterpoise corrections for the dimer (trimer) presence. I read a similar post at http://ccl.net/chemistry/resources/messages/2010/08/30.003-dir/index.html but without answers. Best regards Quartarolo Domenico Universit della Calabria (Italy) From owner-chemistry@ccl.net Tue Dec 17 19:28:01 2013 From: "JOSE MARIA ALIA ROBLEDO JoseMaria.Alia_+_uclm.es" To: CCL Subject: CCL: counterpoise correction Message-Id: <-49457-131217153206-12269-ltqFt6i13ZJPWLIF3GMtag#server.ccl.net> X-Original-From: "JOSE MARIA ALIA ROBLEDO" Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01CEFB67.08026F37" Date: Tue, 17 Dec 2013 21:31:57 +0100 MIME-Version: 1.0 Sent to CCL by: "JOSE MARIA ALIA ROBLEDO" [JoseMaria.Alia]![uclm.es] This is a multi-part message in MIME format. ------_=_NextPart_001_01CEFB67.08026F37 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi Domenico, in my opinion you should counterpoise correct the SCF (or MP2) energies = of both B2 and BA2. Finally, counterpoise correction is used to prevent = the artificial extra-stabilization of dimers (or trimers) AB (or ABA) on = which A utilizes the extra basis functions from B. So, you shold use the = direct SCF (MP2) energy in A and B monomers, and = thecounterpoise-corrected energies of B2 and BA2. I hope this will be useful for you. Ciao, Jose Maria -----Mensaje original----- De: owner-chemistry+josemaria.alia=3D=3Duclm.es[*]ccl.net en nombre de = Domenico Quartarolo quartarolo _ unical.it Enviado el: mar 17/12/2013 14:10 Para: JOSE MARIA ALIA ROBLEDO Asunto: CCL: counterpoise correction =20 Sent to CCL by: "Domenico Quartarolo" [quartarolo[#]unical.it] Dear CCLrs, I would like to ask if does it make sense to counterpoise correct the = following substitution reaction: 2A + B2(dimer)---> BA2 (trimer) + B or the binding energy can be "simply" calculated by quantum-chemical = methods without taking into account, in someway, counterpoise = corrections for the dimer (trimer) presence. I read a similar post at = http://ccl.net/chemistry/resources/messages/2010/08/30.003-dir/index.html= but without answers. Best regards Quartarolo Domenico Universit della Calabria (Italy) -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt------_=_NextPart_001_01CEFB67.08026F37 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable RE: counterpoise correction

Hi Domenico,

in my opinion you should counterpoise correct the SCF (or MP2) energies = of both B2 and BA2. Finally, counterpoise correction is used to prevent = the artificial extra-stabilization of dimers (or trimers) AB (or ABA) on = which A utilizes the extra basis functions from B. So, you shold use the = direct SCF (MP2) energy in A and B monomers, and = thecounterpoise-corrected energies of B2 and BA2.

I hope this will be useful for you. Ciao,

Jose Maria

-----Mensaje original-----
De: owner-chemistry+josemaria.alia=3D=3Duclm.es[*]ccl.net en nombre de = Domenico Quartarolo quartarolo _ unical.it
Enviado el: mar 17/12/2013 14:10
Para: JOSE MARIA ALIA ROBLEDO
Asunto: CCL: counterpoise correction

Sent to CCL by: "Domenico Quartarolo" = [quartarolo[#]unical.it]
Dear CCLrs,
I would like to ask if does it make sense to counterpoise correct the = following substitution reaction:

2A + B2(dimer)---> BA2 (trimer) + B

or the binding energy can be "simply" calculated by = quantum-chemical methods without taking into account, in someway, = counterpoise corrections for the dimer (trimer) presence.

I read a similar post at http://ccl.net/chemistry/resources/messages/2010/08/30.003-dir/= index.html
but without answers.

Best regards
Quartarolo Domenico
Universit della Calabria (Italy)

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------_=_NextPart_001_01CEFB67.08026F37-- From owner-chemistry@ccl.net Tue Dec 17 20:03:00 2013 From: "Scott Mckechnie jsm78]-[cam.ac.uk" To: CCL Subject: CCL:G: PM7 in Gaussian09 Message-Id: <-49458-131217200052-16610-Rvk/GIof0+lKu4W83LdwyA##server.ccl.net> X-Original-From: "Scott Mckechnie" Date: Tue, 17 Dec 2013 20:00:51 -0500 Sent to CCL by: "Scott Mckechnie" [jsm78|a|cam.ac.uk] Dear all, Is it possible to run PM7 calculations in Gaussian09? I know it is not a semi-empirical option but I was wondering if there was another way to specify it. If not, does anyone know if it will be added to Gaussian at some stage? Best wishes, Scott