From owner-chemistry@ccl.net Sun Oct 15 15:22:01 2006 From: "Adlane sayede adlane.sayede_._gmail.com" To: CCL Subject: CCL:G: Morokuma energy decomposition Message-Id: <-32800-061015152040-10554-pRtS2u7s8elpMK3MQi+36w]![server.ccl.net> X-Original-From: "Adlane sayede" Content-Type: multipart/alternative; boundary="----=_Part_169462_26340894.1160940038555" Date: Sun, 15 Oct 2006 21:20:38 +0200 MIME-Version: 1.0 Sent to CCL by: "Adlane sayede" [adlane.sayede]^[gmail.com] ------=_Part_169462_26340894.1160940038555 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear CCL users, I am looking for the g03 keyword to perform Morokuma energy decomposition. Somebody can indicate to me how to do it?? Thank you in advance for your help, Adlane** ------=_Part_169462_26340894.1160940038555 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline

Dear CCL users, I am looking for the g03 keyword to perform Morokuma energy decomposition.

Somebody can indicate to me how to do it??

Thank you in advance for your help,

Adlane

------=_Part_169462_26340894.1160940038555-- From owner-chemistry@ccl.net Sun Oct 15 18:07:01 2006 From: "Sergio Emanuel Galembeck segalemb]~[usp.br" To: CCL Subject: CCL:G: Morokuma energy decomposition Message-Id: <-32801-061015172008-21546-rIiCCnFuDsqIIdIWZd4AHQ-x-server.ccl.net> X-Original-From: Sergio Emanuel Galembeck Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sun, 15 Oct 2006 17:20:02 -0300 MIME-Version: 1.0 Sent to CCL by: Sergio Emanuel Galembeck [segalemb%a%usp.br] Adlane, Gaussian don't do Morokuma analysis. The best alternative is Gamess. Hope this help you, Sergio ============================================================== Sergio Emanuel Galembeck Assistant Professor in Physical Chemistry Laboratorio de Quimica Quantica Computacional Departamento de Quimica Faculdade de Filosofia, Ciencias e Letras de Ribeirao Preto Universidade de Sao Paulo Av Bandeirantes, 3900 Ribeirao Preto, SP Brasil phone: +55-16-602-37-65 fax: +55-16-633-81-51 e-mail: segalemb()usp.br ============================================================== Citando "Adlane sayede adlane.sayede_._gmail.com" : > Sent to CCL by: "Adlane sayede" [adlane.sayede]^[gmail.com] > ------=_Part_169462_26340894.1160940038555 > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > Content-Transfer-Encoding: 7bit > Content-Disposition: inline > > Dear CCL users, I am looking for the g03 keyword to perform Morokuma energy > decomposition. > > Somebody can indicate to me how to do it?? > > Thank you in advance for your help, > > Adlane** > > ------=_Part_169462_26340894.1160940038555 > Content-Type: text/html; charset=ISO-8859-1 > Content-Transfer-Encoding: 7bit > Content-Disposition: inline > > > >

Dear CCL > users, I > am looking for the g03 keyword to perform Morokuma energy > decomposition.

> > > >

Somebody can > indicate to me how to do it??

> > > >

Thank you in > advance for your help,

> > > >

lang="EN-US">Adlane lang="EN-US">

> > > ------=_Part_169462_26340894.1160940038555--> > > > From owner-chemistry@ccl.net Sun Oct 15 19:27:01 2006 From: "Sarah Whittleton SWhittleton]^[dal.ca" To: CCL Subject: CCL:G: Degrees of freedom: Thermochemistry Question Message-Id: <-32802-061015124832-29508-b5jV6HPwIGkbk8FWemJGzw{=}server.ccl.net> X-Original-From: "Sarah Whittleton" Date: Sun, 15 Oct 2006 12:48:31 -0400 Sent to CCL by: "Sarah Whittleton" [SWhittleton],[dal.ca] CCL-ers, I would like to obtain thermochemical data of the large alkyltin containing dimer I have optimized. The frequency calculation output details (see below) show "72 degrees of freedom that may cause significant error". I have been reading other CCL posts which suggest that these vibrations (which are internal rotations modes) can be corrected by Freq=hindrot and/or using the opt=tight keywords. The Gaussian White Paper on thermochemistry suggests "subtract out these values if you believe they are a source of error". If so, how do I subtract these out, for example in calculating the enthalpies, entropy and gibbs free energies of the molecule? Any help and suggestions are greatly appreciated. I will post a summary of the feedback I receive. Thanking you in advance, Sarah Whittleton ******************************** Ph.D. Candidate Department of Chemistry Dalhousie University Halifax, NS B3H 4J3 Phone:(902) 494-7021 ******************************** OU Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- ****************************** X 0.99728 0.07372 0.00042 Y -0.07370 0.99711 -0.01822 Z -0.00176 0.01814 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00514 0.00499 0.00322 Rotational constants (GHZ): 0.10704 0.10396 0.06707 Zero-point vibrational energy 2025261.6 (Joules/Mol) 484.04913 (Kcal/Mol) Warning -- explicit consideration of 72 degrees of freedom as vibrations may cause significant error From owner-chemistry@ccl.net Sun Oct 15 23:11:00 2006 From: "Silviu Polosan Spol68+/-yahoo.com" To: CCL Subject: CCL:G: ECP Message-Id: <-32803-061015220621-21339-oab1k5oxj7QLCPJxQvmK3A _ server.ccl.net> X-Original-From: "Silviu Polosan" Date: Sun, 15 Oct 2006 22:06:20 -0400 Sent to CCL by: "Silviu Polosan" [Spol68*yahoo.com] Can anyone tell me how to introduce ECP (effective core potential) in Gaussian03? Thank you