From owner-chemistry@ccl.net Fri Dec 18 03:27:00 2009 From: "Nuno A. G. Bandeira nuno.bandeira!=!ist.utl.pt" To: CCL Subject: CCL:G: Frequencies with Gaussian using PBC Message-Id: <-40940-091218030759-8862-YZoRLxUm2Sbl4h27X0VHig]|[server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="ISO-8859-1"; format=flowed Date: Fri, 18 Dec 2009 09:07:37 +0100 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira * ist.utl.pt] Em 18-12-2009 2:10, Antonio G. Buljan abuljan%x%udec.cl escreveu: > My question is: It is possible calculate frequencies > (IR and Raman) with Gaussian03 using PBC options? No it's not. They've not implemented that option yet. -- Nuno A. G. Bandeira, AMRSC Laboratoire de Chimie LR6 Ecole Normale Superieure de Lyon 46, Allee d'Italie 69364 Lyon Cedex 07 - France http://cqb.fc.ul.pt/intheochem/nuno.html -- From owner-chemistry@ccl.net Fri Dec 18 09:18:01 2009 From: "Abdalla Abdelrahman Mohamed gamer_194()yahoo.com" To: CCL Subject: CCL: crystal06 code Message-Id: <-40941-091218011752-32254-6lv08iB4xBHOXr6e1xueBw|a|server.ccl.net> X-Original-From: "Abdalla Abdelrahman Mohamed" Date: Fri, 18 Dec 2009 01:17:48 -0500 Sent to CCL by: "Abdalla Abdelrahman Mohamed" [gamer_194!A!yahoo.com] Dear ccl I am a Phd student doing my research in chemical physics. I use crystal06 as a tool for my project I have the same problems that you i face with crystal06 code. 1) I do not know how the MODISYMM keywords work; especially, what is the relationship between it and KEEPSYMM/BREAKSYMM keywords. do them "interact" somehow with the MODSISYMM keyword? (or in other words: does the MODISYMM keyword change the the meaning of KEEPSYMM/BREAKSYMM?) 2) Do the FLAGS of MODISYMM describe the symmetry relationship between two atoms ? 3) What are the acceptable values of these flags ? 4) What is the meaning of the sign of these flags (+ or -) ? 5) What does mean the flag=0 ? Thanks in advance, Abdalla From owner-chemistry@ccl.net Fri Dec 18 17:30:00 2009 From: "Jimmy Stewart MrMOPAC.---.openmopac.net" To: CCL Subject: CCL: Delay in adding improved intermolecular interactions in MOPAC2009 Message-Id: <-40942-091218171906-4196-vUj9ao/bmCOvsyPgPzfTGQ---server.ccl.net> X-Original-From: Jimmy Stewart Content-Type: multipart/alternative; boundary="=====================_190211062==.ALT" Date: Fri, 18 Dec 2009 14:55:39 -0700 Mime-Version: 1.0 Sent to CCL by: Jimmy Stewart [MrMOPAC++openmopac.net] --=====================_190211062==.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed Addition of the new function, PM6-DH2, to MOPAC2009 has been postponed temporarily, until some administrative details are resolved. Here is the original announcement: The hydrogen bonding and dispersion correction method, developed by M. Korth, et. al. has been added to MOPAC2009. For the S26 set of interactions (see: http://www.begdb.com/) this reduces the average unsigned interaction energy error from 3.17 kcal/mol to 0.37 kcal/mol. For more information, see: "A Transferable H-bonding Correction For Semiempirical Quantum-Chemical Methods" Martin Korth, Michal Pitonak, Jan Rezac and Pavel Hobza J. Chem. Theory Comput. (http://pubs.acs.org/doi/abs/10.1021) ( ]![ ]![ ) .-----------------oOOo----(_)----oOOo--------------------------------------. | James J. P. Stewart | | | Stewart Computational Chemistry | E-mail: MrMOPAC]![OpenMOPAC.net | | 15210 Paddington Circle | 39/03/15 N, 104/49/29 W | | Colorado Springs CO 80921-2512 | http://openmopac.net/ | | USA | SKYPE: Jimmy.Stewart2 GMT 1500 - 0200| | .ooo0 | Phone: USA +(719) 488-9416 | | ( ) Oooo.| | .-----------------------\ (----( )---------------------------------------. \_) ) / (_/ --=====================_190211062==.ALT Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Addition of the new function, PM6-DH2, to MOPAC2009 has been postponed temporarily, until some administrative details are resolved.

Here is the original announcement:

 The hydrogen bonding and dispersion correction method, developed by M. Korth, et. al.  has been added to MOPAC2009.  For the S26 set of interactions (see: http://www.begdb.com/) this reduces the average unsigned interaction energy error from 3.17 kcal/mol to 0.37 kcal/mol.
 
For more information, see: =93A Transferable H-bonding Correction For Semiempirical Quantum-Chemical Methods=94 Martin Korth, Michal Pitonak, Jan Rezac and Pavel Hobza J. Chem. Theory Comput. ( http://pubs.acs.org/doi/abs/10.1021)



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 .-----------------oOOo----(_)----oOOo---------------------------------= -----.
 | James J. P. Stewart           &nb= sp;   |            &nb= sp;            &= nbsp;            |
 | Stewart Computational Chemistry   | E-mail:  MrMOPAC]![OpenMOPAC.net       |
 | 15210 Paddington Circle           |  39/03/15 N, 104/49/29 W             |
 | Colorado Springs CO 80921-2512    | http://openmopac.net/         &= nbsp;     |
 | USA            &= nbsp;            = ;      | SKYPE: Jimmy.Stewart2 GMT 1500 - 0200|
 |           &nb= sp;          .ooo0        | Phone: USA +(719) 488-9416           |
 |           &nb= sp;          (   )   Oooo.|           &nbs= p;            &n= bsp;             |
 .-----------------------\ (----(   )---------------------------------------.
            &nbs= p;             \_)    ) /
            &nbs= p;            &n= bsp;      (_/ --=====================_190211062==.ALT-- From owner-chemistry@ccl.net Fri Dec 18 22:41:01 2009 From: "Dahiyana Cristancho Albarracin dahiyana.cristancho(0)chemail.tamu.edu" To: CCL Subject: CCL:G: TD-DFT optimization using Gaussian 03 Message-Id: <-40943-091218204738-22889-GHa3AL4khZxupve5hNN5Dw__server.ccl.net> X-Original-From: "Dahiyana Cristancho Albarracin" Date: Fri, 18 Dec 2009 20:47:34 -0500 Sent to CCL by: "Dahiyana Cristancho Albarracin" [dahiyana.cristancho(-)chemail.tamu.edu] Dear All, I would like to know if it is possible to perform a TD-DFT optimization using numerical gradients in Gaussian 03. I could run a test job using the following information in the route section of the input file. #P b3pw91/6-31g* TD=(Read,NStates=6,Root=1) Opt=RCFC guess=check geom=check The force constants were read from a CIS chk file and also the geometry, which was read in Z-matrix coordinates. Well, All of this work perfectly for a small system (7 atoms). As it was just a test, I'm really interested to perform TD-DFT optimization in bigger systems (~ 70 atoms). But I got a lot of ends errors in the log files. Also, When it is optimized a system using z-matrix, a maximum of 50 variables may be optimized and my systems have more than 50 variables. To fix this, I put some variables as a constants but I'm not sure if it is correct. Well, I really will appreciate any help about how to run TD-DFT optimization in gaussian 03. Sincerely Dahiyana Cristancho Albarracin Research Assistant Texas A&M University