From owner-chemistry@ccl.net Sun Mar 15 09:55:01 2015 From: "Sergio Manzetti sergio.manzetti:-:outlook.com" To: CCL Subject: CCL:G: Gaussian Error Message-Id: <-51114-150315044507-29529-AaC8lGAgyHIS7fIfWWKqiA.@.server.ccl.net> X-Original-From: "Sergio Manzetti" Date: Sun, 15 Mar 2015 04:45:03 -0400 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti*outlook.com] Is not this regular in G09? Where can this code be found? > From: owner-chemistry]-[ccl.net > To: sergio.manzetti]-[gmx.com > Subject: CCL: Gaussian error > Date: Sun, 15 Mar 2015 08:09:42 +1100 > > > Sent to CCL by: "Salter-Duke, Brian James " [brian.james.duke#,#gmail.com] > As it says - "this job cannot use analytic gradients". There is no code > in the program for analytic gradients for the level of theory you have > selected. > > Brian. > > On Sat, Mar 14, 2015 at 09:19:00AM -0400, Sergio Manzetti sergio.manzetti||outlook.com wrote: > > > > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti(~)outlook.com] > > Dear all, while trying to do BD(TQ) calculations on a system I get the Message: > > > > > > Warning: this job cannot use analytic gradients > > and so will do many energy evaluations. > > > > Post-SCF densities or gradients only with > > Real MP2, MP3, MP4SDQ, CI, CCD, and QCI. > > Error termination via Lnk1e in /home/apps/g09/g09-dsgroup/g09/l1.exe a > > > > > > What is this limitation caused by? > > > > Thanks> > > -- > Brian Salter-Duke (Brian Duke) Brian.Salter-Duke!=!monash.edu > Adjunct Associate Professor > Monash Institute of Pharmaceutical Sciences > Monash University Parkville Campus, VIC 3052, Australia> > From owner-chemistry@ccl.net Sun Mar 15 10:30:01 2015 From: "Igors Mihailovs igors.mihailovs0]_[gmail.com" To: CCL Subject: CCL: How to calculate solvation energy Message-Id: <-51115-150315071705-10023-u3Hc3EtKhDVj11qsMcg+DA _ server.ccl.net> X-Original-From: Igors Mihailovs Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Sun, 15 Mar 2015 13:16:58 +0200 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0(a)gmail.com] If I being amateur do understand correctly, the author of this question is trying to model some complex with 7 ligands, one of which is a solvent molecule (instead of what? or instead of nothing?). I will not try to make any other conjectures, this is just a suggestion for real specialists, if I really appear to guess the question's meaning prior to them. -- With best wishes, Igors Mihailovs (engineer) Institute of Solid State Physics University of Latvia 2015-03-13 13:22 GMT+02:00, Víctor Luaña Cabal victor#%#fluor.quimica.uniovi.es : > > Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal > [victor[-]fluor.quimica.uniovi.es] > On Wed, Mar 11, 2015 at 06:42:17AM -0400, Christina MSC > christinamsc*_*gmail.com wrote: >> >> Sent to CCL by: "Christina MSC" [christinamsc[]gmail.com] >> I am dealing with the metal complexes having seven >> coordination. In this complexes the seventh coordination will be the >> solvent. I would like to know how to calculate the role of this solvent >> coordinated in this complexes. I will also know how to calculate the >> solvation energy of this complexes. I would be happy if anyone explains >> briefly. Thanks in advance. > > Christina, > > 1) Sorry for not giving you better advise, but your description > of the problem you want to explore gives not enough information > to decide what you really want. > > 2) Rather than trying to guess, might you give some geometrical details > of your problem? A metal ion in the center? What kind of solvent? What > do you mean by the seventh coordination layer? What are the previous > six layers? > > 3) With a real knowledge of your system I am sure many experts will > be able to advise. I will try. > > Best regards, > Dr. Víctor Luaña > -- > . . "The hardest part in solving a problem is recognizing > / `' \ its existence. Learning the causes CAN be the road to > /(o)(o)\ the solution." > /`. \/ .'\ -- ¿? > / '`'` \ "Lo mediocre es peor que lo bueno, pero también es peor > | \'`'`/ | que lo malo, porque la mediocridad no es un grado, es una > | |'`'`| | actitud" > \/`'`'`'\/ -- Jorge Wasenberg, 2015 > ===(((==)))==================================+========================= > ! Dr.Víctor Luaña ! Mediocre is worse than > ! Departamento de Química Física y Analítica ! good, but it is also > ! Universidad de Oviedo, 33006-Oviedo, Spain ! worse than bad, because > ! e-mail: victor::fluor.quimica.uniovi.es ! mediocrity is not a grade, > ! phone: +34-985-103491 fax: +34-985-103125 ! it is an attitude > +--------------------------------------------+ > GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) > > > From owner-chemistry@ccl.net Sun Mar 15 16:33:01 2015 From: "Close, David M. CLOSED###mail.etsu.edu" To: CCL Subject: CCL:G: Gaussian Error Message-Id: <-51116-150315133904-24662-SDvZVsytDiydtjwew10+SA*server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Sun, 15 Mar 2015 17:38:49 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED#%#mail.etsu.edu] Sergio: It is not that easy. The code may not exist. As Brian has said "There is no code for the analytic gradients". Someone has to write the code and then include this into a developmental version of the Gaussian for testing. This takes time to do as there are problems with changing one subroutine as this could inadvertently effect other parts of the program. Convincing someone to do this may not be easy. For now you will have to use a method that already has the gradients included. Regards, Dave Close. ________________________________________ > From: owner-chemistry+closed==etsu.edu*_*ccl.net [owner-chemistry+closed==etsu.edu*_*ccl.net] on behalf of Sergio Manzetti sergio.manzetti:-:outlook.com [owner-chemistry*_*ccl.net] Sent: Sunday, March 15, 2015 4:45 AM To: Close, David M. Subject: CCL:G: Gaussian Error Sent to CCL by: "Sergio Manzetti" [sergio.manzetti*outlook.com] Is not this regular in G09? Where can this code be found? > From: owner-chemistry*_*ccl.net > To: sergio.manzetti*_*gmx.com > Subject: CCL: Gaussian error > Date: Sun, 15 Mar 2015 08:09:42 +1100 > > > Sent to CCL by: "Salter-Duke, Brian James " [brian.james.duke#,#gmail.com] > As it says - "this job cannot use analytic gradients". There is no code > in the program for analytic gradients for the level of theory you have > selected. > > Brian. > > On Sat, Mar 14, 2015 at 09:19:00AM -0400, Sergio Manzetti sergio.manzetti||outlook.com wrote: > > > > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti(~)outlook.com] > > Dear all, while trying to do BD(TQ) calculations on a system I get the Message: > > > > > > Warning: this job cannot use analytic gradients > > and so will do many energy evaluations. > > > > Post-SCF densities or gradients only with > > Real MP2, MP3, MP4SDQ, CI, CCD, and QCI. > > Error termination via Lnk1e in /home/apps/g09/g09-dsgroup/g09/l1.exe a > > > > > > What is this limitation caused by? > > > > Thanks> > > -- > Brian Salter-Duke (Brian Duke) Brian.Salter-Duke!=!monash.edu > Adjunct Associate Professor > Monash Institute of Pharmaceutical Sciences > Monash University Parkville Campus, VIC 3052, Australiahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Sun Mar 15 17:08:01 2015 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor[-]fluor.quimica.uniovi.es" To: CCL Subject: CCL: How to calculate solvation energy Message-Id: <-51117-150315150855-17805-5bqaEKrINxDhzYpnRCYTgg*server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-disposition: inline Content-transfer-encoding: 8BIT Content-type: text/plain; charset=iso-8859-1 Date: Sun, 15 Mar 2015 20:04:32 +0100 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor]-[fluor.quimica.uniovi.es] On Sun, Mar 15, 2015 at 01:16:58PM +0200, Igors Mihailovs igors.mihailovs0]_[gmail.com wrote: > > Sent to CCL by: Igors Mihailovs [igors.mihailovs0(a)gmail.com] > If I being amateur do understand correctly, the author of this > question is trying to model some complex with 7 ligands, one of which > is a solvent molecule (instead of what? or instead of nothing?). I > will not try to make any other conjectures, this is just a suggestion > for real specialists, if I really appear to guess the question's > meaning prior to them. > Igors, 1) I agree with your interpretation, and that is the cause of my confussion. I think that the problem is not stated with clarity, and that should be the first step in trying to solve it. Before loosing some more time conjecturing anymore I asked Christina further details of her intentions. 2) I understand that stating with clarity the problem is not an easy task for a young researcher, so maybe trying to read on the problem of embedding is a good approach. 3) May I recomend the papers by Russell M Pitzer and Nick W Winter, J Phys Chem 92 (1988) 3061 or the book series Practical aspects of computational Chemistry? vol I ISBN: 9789400709188 vol II ISBN: 978-94-007-0923-2 vol III ISBN: 978-1-4899-7445-7 or simply use google for learning more on the embedding problem. 4) I may even suggest some old papers that I wrote: Phys Rev B 39 (1989) 11093; 41 (1990) 3800; Comput. Phys. Commun. 103 (1997) 287 Nowadays that computational methods are much more advanced I may recommend reading the extraordinary work of Luis Seijo and Zoila Barandiarán in the UAM (Madrid). Best regards, Dr. Víctor Luaña