From owner-chemistry@ccl.net Fri Dec 23 00:58:01 2011 From: "Ljiljana stojanovicmljiljana:_:gmail.com" To: CCL Subject: CCL:G: About Spin Density of Molecular Orbitals Message-Id: <-46073-111223005642-10924-j8vfNZdFNQKVuSPJuCmdEw^_^server.ccl.net> X-Original-From: Ljiljana Content-Type: multipart/alternative; boundary=f46d04388e374cc17904b4bc1438 Date: Fri, 23 Dec 2011 06:56:13 +0100 MIME-Version: 1.0 Sent to CCL by: Ljiljana [stojanovicmljiljana(-)gmail.com] --f46d04388e374cc17904b4bc1438 Content-Type: text/plain; charset=ISO-8859-1 Yes, you can use cubegen utility ( http://www.gaussian.com/g_tech/g_ur/u_cubegen.htm ) to form cube file for specific molecular orbital. For example MO=1, and you will get MO values (square psi) in different points in space. To find spin-density, you can calculate alpha MOs and beta MOs separatelly (for example AMO=1, BMO=1) and you will get two cube files. Then you need to subtract them. Their difference multipied with square e (electron charge) is spin-density of that orbital). On Wed, Dec 21, 2011 at 10:14 AM, Peng Yun ericyunp]|[gmail.com < owner-chemistry#%#ccl.net> wrote: > > Sent to CCL by: "Peng Yun" [ericyunp===gmail.com] > Is there any methods that I can get the spin dendity data of > a spicific molecular orbital from Gaussian 09 output file or > any keywords can do this? > Thank you for your help. > Best regards! > Peng Yun > ericyunp{=}gmail.com> > > --f46d04388e374cc17904b4bc1438 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Yes, you can use cubegen utility ( http://www.gaussian.com/g_tech/g_ur/u_cubegen.htm= ) to form cube file for specific molecular orbital. For example MO=3D1, an= d you will get MO values (square psi) in different points in space. To find= spin-density, you can calculate alpha MOs and beta MOs separatelly (for ex= ample AMO=3D1, BMO=3D1) and you will get two cube files. Then you need to s= ubtract them. Their difference multipied with square e (electron charge) is= spin-density of that orbital).

On Wed, Dec 21, 2011 at 10:14 AM, Peng Yun e= ricyunp]|[gmail.com <= owner-chemistry#%#ccl.net><= /span> wrote:

Sent to CCL by: "Peng =A0Yun" [ericyunp=3D=3D=3Dgmail.com]
=A0Is there any methods that I can get the spin dendity data of
a spicific molecular orbital from Gaussian 09 output file or
any keywords can do this?
=A0Thank you for your help.
=A0Best regards!
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Peng Yun
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 ericyunp{=3D}gma= il.com



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY#%#ccl.n= et or use:
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST#%#ccl.net or use
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



--f46d04388e374cc17904b4bc1438-- From owner-chemistry@ccl.net Fri Dec 23 01:32:00 2011 From: "Ljiljana stojanovicmljiljana%x%gmail.com" To: CCL Subject: CCL:G: About Spin Density of Molecular Orbitals Message-Id: <-46074-111223010854-818-M1KRsGzBEzK7GaR5QiBFzw!^!server.ccl.net> X-Original-From: Ljiljana Content-Type: multipart/alternative; boundary=f46d044289ea0c288f04b4bc40b1 Date: Fri, 23 Dec 2011 07:08:27 +0100 MIME-Version: 1.0 Sent to CCL by: Ljiljana [stojanovicmljiljana_-_gmail.com] --f46d044289ea0c288f04b4bc40b1 Content-Type: text/plain; charset=ISO-8859-1 By the way, you can suptract cube files using cubeman utility. Greetings:)) On Fri, Dec 23, 2011 at 6:56 AM, Ljiljana wrote: > Yes, you can use cubegen utility ( > http://www.gaussian.com/g_tech/g_ur/u_cubegen.htm ) to form cube file for > specific molecular orbital. For example MO=1, and you will get MO values > (square psi) in different points in space. To find spin-density, you can > calculate alpha MOs and beta MOs separatelly (for example AMO=1, BMO=1) and > you will get two cube files. Then you need to subtract them. Their > difference multipied with square e (electron charge) is spin-density of > that orbital). > > > On Wed, Dec 21, 2011 at 10:14 AM, Peng Yun ericyunp]|[gmail.com < > owner-chemistry(-)ccl.net> wrote: > >> >> Sent to CCL by: "Peng Yun" [ericyunp===gmail.com] >> Is there any methods that I can get the spin dendity data of >> a spicific molecular orbital from Gaussian 09 output file or >> any keywords can do this? >> Thank you for your help. >> Best regards! >> Peng Yun >> ericyunp{=}gmail.com>> >> >> > --f46d044289ea0c288f04b4bc40b1 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
By the way, you can suptract cube files using cubeman utility.

Greetings:))

On F= ri, Dec 23, 2011 at 6:56 AM, Ljiljana <stojanovicmljiljana(-)gmail.com> wrote:
Yes, you can use cubegen utility ( ht= tp://www.gaussian.com/g_tech/g_ur/u_cubegen.htm ) to form cube file for= specific molecular orbital. For example MO=3D1, and you will get MO values= (square psi) in different points in space. To find spin-density, you can c= alculate alpha MOs and beta MOs separatelly (for example AMO=3D1, BMO=3D1) = and you will get two cube files. Then you need to subtract them. Their diff= erence multipied with square e (electron charge) is spin-density of that or= bital).


On Wed, Dec 21, 2011 at 10:14 AM, Peng Yun e= ricyunp]|[gmail.com <owner-chemistry(-)ccl.net> wrote:

Sent to CCL by: "Peng =A0Yun" [ericyunp=3D=3D=3Dgmail.com]
=A0Is there any methods that I can get the spin dendity data of
a spicific molecular orbital from Gaussian 09 output file or
any keywords can do this?
=A0Thank you for your help.
=A0Best regards!
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Peng Yun
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 ericyunp{=3D}gma= il.com



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY(-)ccl.net or use:
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST(-)ccl.net or use
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/




--f46d044289ea0c288f04b4bc40b1-- From owner-chemistry@ccl.net Fri Dec 23 04:25:00 2011 From: "Jussi Lehtola jussi.lehtola||helsinki.fi" To: CCL Subject: CCL:G: About Spin Density of Molecular Orbitals Message-Id: <-46075-111223042257-8744-2QFhz+3ZgLBP0cNYO8wrIA^-^server.ccl.net> X-Original-From: Jussi Lehtola Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Fri, 23 Dec 2011 11:22:47 +0200 Mime-Version: 1.0 Sent to CCL by: Jussi Lehtola [jussi.lehtola\a/helsinki.fi] On Fri, 23 Dec 2011 06:56:13 +0100 "Ljiljana stojanovicmljiljana:_:gmail.com" wrote: > Yes, you can use cubegen utility ( > http://www.gaussian.com/g_tech/g_ur/u_cubegen.htm ) to form cube file > for specific molecular orbital. For example MO=1, and you will get MO > values (square psi) in different points in space. Actually, you get the MO value. Orbitals are real in Gaussian. To get the density point-by-point you need to square the MO values. > To find spin-density, you can calculate alpha MOs and beta MOs separatelly > (for example AMO=1, BMO=1) and you will get two cube files. Then you > need to subtract them. Square them first, then substract. -- -------------------------------------------------------- Mr. Jussi Lehtola, M. Sc. Doctoral Student jussi.lehtola]-[helsinki.fi Department of Physics http://www.helsinki.fi/~jzlehtol University of Helsinki Office phone: +358 9 191 50 632 Finland -------------------------------------------------------- Jussi Lehtola, FM Tohtorikoulutettava jussi.lehtola]-[helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Helsingin Yliopisto Työpuhelin: (0)9 191 50 632 -------------------------------------------------------- From owner-chemistry@ccl.net Fri Dec 23 22:26:01 2011 From: "sid ahmed kaas sido3816]^[gmail.com" To: CCL Subject: CCL:G: problem error 2070link kiled Message-Id: <-46076-111223190130-10477-5ntI5CsinuADGjqzj/Ti/Q],[server.ccl.net> X-Original-From: "sid ahmed kaas" Date: Fri, 23 Dec 2011 19:01:29 -0500 Sent to CCL by: "sid ahmed kaas" [sido3816.:.gmail.com] iuse gaussian programme version 09 rev a 02 to optmise adsorptrion of a polluant molecule whith oniom method and for some reason it breaks down at the .exe and i have this message of error 2070 link aborted all linked and here this input file Entering Link 1 = C:\G09W\l1.exe PID= 1436. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 14-Dec-2011 ****************************************** %mem=500MB %chk=sysreel.chk ------------------------------------------ #P ONIOM(b3lyp/6-31g*:pm3) opt #IOP(6/7=3) ------------------------------------------ 1/14=-1,18=20,19=15,26=1,38=1,52=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 1/14=-1,18=20,19=15,38=1,52=2,53=3172/20; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,8=2,9=2,10=2,28=1/1; 7/7=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=2032/20; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,8=2,9=2,10=2,28=1/1; 7/7=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=1022/20; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,8=2,9=2,10=2,28=1/1; 7/7=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=3015/20; 7/9=1,44=-1/16; 1/14=-1,18=20,19=15,52=2/3(2); 2/9=110/2; 99//99; 2/9=110/2; 1/14=-1,18=20,19=15,52=2,53=3173/20; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7/7=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=2033/20; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/7=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=1023/20; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7/7=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=3015/20; 7/9=1,44=-1/16; 1/14=-1,18=20,19=15,52=2/3(-18); 2/9=110/2; 99//99; Leave Link 1 at Wed Dec 14 20:55:03 2011, MaxMem= 65536000 cpu: 0.0 (Enter C:\G09W\l101.exe)