From owner-chemistry@ccl.net Mon Nov 14 09:57:01 2005 From: "Giulio Vistoli giulio.vistoli(_)unimi.it" To: CCL Subject: CCL: Soft for adding (solvent) molecules around some other system Message-Id: <-29959-051114035344-9231-IG5AUtvKmGvPVqouAsGBcw ~~ server.ccl.net> X-Original-From: Giulio Vistoli Content-transfer-encoding: 7BIT Content-type: text/plain; charset=us-ascii; format=flowed Date: Mon, 14 Nov 2005 09:03:01 +0100 MIME-version: 1.0 Sent to CCL by: Giulio Vistoli [giulio.vistoli/./unimi.it] Dear Evgeniy, You can try VEGA software (www.ddl.unimi.it): it is free and can add several solvents. The program includes also a "solvent builder" to generate the preferred solvent cluster. Best regards Giulio Vistoli From owner-chemistry@ccl.net Mon Nov 14 11:35:00 2005 From: "Takumi Hori thori3jp-,-mac.com" To: CCL Subject: CCL: Monte Carlo Software for commercial use. Message-Id: <-29960-051114112253-22928-8KEBgeDn31JA4BKZwj8G0A*o*server.ccl.net> X-Original-From: Takumi Hori Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Date: Mon, 14 Nov 2005 11:22:44 -0500 Mime-Version: 1.0 (Apple Message framework v746.2) Sent to CCL by: Takumi Hori [thori3jp]![mac.com] Dear CCL members, Does any one know a software based on Monte Carlo simulations for commercial use. If some are available, we intend to use them for research purpose at Company which I will belong to next year. Any informations are greatly appreciated. Sincerely yours, Takumi Hori -- Dr. Takumi Hori Postdoctoral Research Associate Department of Chemistry Duke University Durham, NC 27708-0349 USA Tel : 1-919-660-1658 E-mail : thori%duke.edu thori3jp%mac.com From owner-chemistry@ccl.net Mon Nov 14 12:10:00 2005 From: "Shobe, David dshobe!^!sud-chemieinc.com" To: CCL Subject: CCL: excited state optimization Message-Id: <-29961-051114110258-18964-LZX5rjU6WeuiJitTQimYNQ^_^server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 14 Nov 2005 17:00:43 +0100 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [dshobe(a)sud-chemieinc.com] It might help, if you told us which program you were using. --David Shobe, Ph.D., M.L.S. Süd-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. > -----Original Message----- > From: yang zhen na yangzn553%a%nenu.edu.cn > [mailto:owner-chemistry-*-ccl.net] > Sent: Sunday, November 13, 2005 1:01 PM > To: Kress, Jim > Subject: CCL: excited state optimization > > Sent to CCL by: "yang zhen na" [yangzn553##nenu.edu.cn] First,I don't > know how to use cis-mp2 method to optimize the molecule, what > keywords should I input? > Second, how to use UHF method to optimize the molecule in neutral form > in the excited state? Is the charge and multiplicity zero and one > respectively? > Third, how to search the energy of the molecule in the excited state > in the output file of optimization using cis method. That is to say > which keywords should I search, scf done or E(cis). > please help me, I need your help. thank you very much. > > > > -= This is automatically added to each message by the mailing script > =- To recover the email address of the author of the message, please > change the strange characters on the top line to the -*- sign. You can > also> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you.