From owner-chemistry@ccl.net Mon Dec 26 03:32:00 2005 From: "Silviu Zilberman silviu(_)Princeton.EDU" To: CCL Subject: CCL:G: Calculation of total magnetic moment Message-Id: <-30394-051226023055-13899-eOohiuYCynnttdAvbrDzaQ{:}server.ccl.net> X-Original-From: Silviu Zilberman Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 26 Dec 2005 08:55:23 +0200 MIME-Version: 1.0 Sent to CCL by: Silviu Zilberman [silviu.]|[.Princeton.EDU] Try PWSCF (www.pwscf.org), which is part of the free Quantum-ESPRESSO electronic structure package (http://www.quantum-espresso.org). In addition, the CP (Car-Parrinello) code which is part of this package has an implementation of ensemble DFT which is also suited for your particular problem. However, the stable version does not support exact exchange functionals (such as B3LYP), so you'll have to use different functionals. Good luck, Silviu. Delwar Hossain hossaind2004**yahoo.com wrote: >Sent to CCL by: Delwar Hossain [hossaind2004 * yahoo.com] >--0-1923702366-1135550605=:73771 >Content-Type: text/plain; charset=iso-8859-1 >Content-Transfer-Encoding: 8bit > >Dear CCLers, > I am interested to calculate total magnetic moment of transition metal droped medium size silicon cluster. I did my calculation on G03 at B3LYP/6-311+G*. However, G03 has no option to calculate total magnetic moment. > My questions is: > Is there any freee software or program for calculating total magnetic moment using the optimized geometry from G03? > I therefore request you to help me sending your comments and advice. > Thank you in advance. > With regards, > Sincerely yours, > Delwar Hossain > Mississippi State University > > >--------------------------------- > Yahoo! DSL Something to write home about. Just $16.99/mo. or less >--0-1923702366-1135550605=:73771 >Content-Type: text/html; charset=iso-8859-1 >Content-Transfer-Encoding: 8bit > >
Dear CCLers,
I am interested to calculate total magnetic moment of transition metal droped medium size silicon cluster. I did my calculation on G03 at B3LYP/6-311+G*. However, G03 has no option to calculate total magnetic moment.
My questions is:
 Is there any freee software or program for calculating total magnetic moment using the optimized geometry from G03?
I therefore request you to help me sending your comments and advice.
Thank you in advance.
With regards,
Sincerely yours,
Delwar Hossain
Mississippi State University

>


Yahoo! DSL Something to write home about. Just $16.99/mo. or less >--0-1923702366-1135550605=:73771--> > > > > From owner-chemistry@ccl.net Mon Dec 26 10:18:01 2005 From: "uddin[-]rice.edu" To: CCL Subject: CCL:G: Calculation of total magnetic moment Message-Id: <-30395-051226031538-18507-W+ZWojgc0NFK7+E6ZrhGRg%a%server.ccl.net> X-Original-From: Date: Mon, 26 Dec 2005 07:21:14 -0000 Sent to CCL by: [uddin- -rice.edu] Hi Delwar: Do spin unrestricted (or restricted open-shell) calculations (e.g. UB3LYP/6-311+G*) to get spin moments for each orbital printed. Be careful about spin-multiplicity though. Use pop=full or pop=regular in the route card for population analysis as well. Spin moments will be printed below Gross population analysis section. You can calculate total magnetic moment from that. Hope this helps. Jamal -----Original Message----- > From: owner-chemistry^ccl.net [mailto:owner-chemistry^ccl.net] Sent: Sunday, December 25, 2005 7:32 PM To: UDDIN, JAMAL Subject: CCL:G: Calculation of total magnetic moment Sent to CCL by: Delwar Hossain [hossaind2004 * yahoo.com] --0-1923702366-1135550605=:73771 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear CCLers, I am interested to calculate total magnetic moment of transition metal droped medium size silicon cluster. I did my calculation on G03 at B3LYP/6-311+G*. However, G03 has no option to calculate total magnetic moment. My questions is: Is there any freee software or program for calculating total magnetic moment using the optimized geometry from G03? I therefore request you to help me sending your comments and advice. Thank you in advance. With regards, Sincerely yours, Delwar Hossain Mississippi State University --------------------------------- Yahoo! DSL Something to write home about. Just $16.99/mo. or less --0-1923702366-1135550605=:73771 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Dear CCLers,
I am interested to calculate total magnetic moment of transition metal droped medium size silicon cluster. I did my calculation on G03 at B3LYP/6-311+G*. However, G03 has no option to calculate total magnetic moment.
My questions is:
 Is there any freee software or program for calculating total magnetic moment using the optimized geometry from G03?
I therefore request you to help me sending your comments and advice.
Thank you in advance.
With regards,
Sincerely yours,
Delwar Hossain
Mississippi State University


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