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Re: [cclib-devel] [cclib-users] g03 oniom
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From: Noel O'B. <bao...@gm...> - 2009-06-08 14:36:17
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Could you be more specific? Could you send a log file and say exactly what information you would like to see parsed? - Noel 2009/6/8 Manuel Melle Franco <man...@gm...>: > Hi all, > > There is this method in gaussian called Oniom which is becoming increasingly > popular. Loosely speaking is a calculation where different levels of theory > can be mixed, MM and different flavours of QM. Adding the parsing should not > be difficult I think, although the output gets me quite puzzled still! > > regards > > Manuel > > > > > ____________________________________________________________ > > Mohandas K. Gandhi often changed his mind publicly. An aide once asked > him how he could so freely contradict this week what he had said just > last week. The great man replied that it was because this week he knew > better. > > ____________________________________________________________ > > Manuel Melle-Franco, > Investigador Auxiliar do Requimte > Chemistry Department > Faculty of Sciences > University of Porto > Rua do Campo Alegre,687 > 4169-007 Porto > Portugal. > Portuguese mobile : 00351-918817917 > Portuguese work : 00351-220402526 > Spanish mobile: : 0034-651754516 > Italian mobile: : 0039-3283647205 > > --------------------------------------------------------- > > A mind all logic is like a knife all blade. It makes the hand bleed that > uses it. > Rabindranath Tagore > > --------------------------------------------------------- > > > On Fri, Jun 5, 2009 at 9:08 AM, Noel O'Boyle <bao...@gm...> wrote: >> >> (Please reply-all) >> >> We are also interested in feature requests. >> >> - Noel >> >> 2009/6/4 Manuel Melle Franco <man...@gm...>: >> > Dear Noel, >> > >> > New feature I am afraid >> > >> > regards >> > >> > Manuel >> > >> > ____________________________________________________________ >> > >> > Mohandas K. Gandhi often changed his mind publicly. An aide once asked >> > him how he could so freely contradict this week what he had said just >> > last week. The great man replied that it was because this week he knew >> > better. >> > >> > ____________________________________________________________ >> > >> > Manuel Melle-Franco, >> > Investigador Auxiliar do Requimte >> > Chemistry Department >> > Faculty of Sciences >> > University of Porto >> > Rua do Campo Alegre,687 >> > 4169-007 Porto >> > Portugal. >> > Portuguese mobile : 00351-918817917 >> > Portuguese work : 00351-220402526 >> > Spanish mobile: : 0034-651754516 >> > Italian mobile: : 0039-3283647205 >> > >> > --------------------------------------------------------- >> > >> > A mind all logic is like a knife all blade. It makes the hand bleed that >> > uses it. >> > Rabindranath Tagore >> > >> > --------------------------------------------------------- >> > >> > >> > On Thu, Jun 4, 2009 at 3:43 PM, Noel O'Boyle <bao...@gm...> >> > wrote: >> >> >> >> Hello Manuel, >> >> >> >> Can you send us a public domain test file so we can see what the >> >> problem >> >> is? >> >> >> >> Are you saying that there is a bug, or are you requesting a new >> >> feature? >> >> >> >> Regards, >> >> Noel >> >> >> >> 2009/6/4 Manuel Melle Franco <man...@gm...>: >> >> > Dear Users, >> >> > >> >> > Any chance of parsing g03 output in oniom calculations in the future? >> >> > >> >> > if not, do you think is it feasible to modify the existing parser to >> >> > add >> >> > the >> >> > funcionality? >> >> > >> >> > best regards >> >> > >> >> > Manu >> >> > ____________________________________________________________ >> >> > >> >> > Mohandas K. Gandhi often changed his mind publicly. An aide once >> >> > asked >> >> > him how he could so freely contradict this week what he had said just >> >> > last week. The great man replied that it was because this week he >> >> > knew >> >> > better. >> >> > >> >> > ____________________________________________________________ >> >> > >> >> > Manuel Melle-Franco, >> >> > Investigador Auxiliar do Requimte >> >> > Chemistry Department >> >> > Faculty of Sciences >> >> > University of Porto >> >> > Rua do Campo Alegre,687 >> >> > 4169-007 Porto >> >> > Portugal. >> >> > Portuguese mobile : 00351-918817917 >> >> > Portuguese work : 00351-220402526 >> >> > Spanish mobile: : 0034-651754516 >> >> > Italian mobile: : 0039-3283647205 >> >> > >> >> > --------------------------------------------------------- >> >> > >> >> > A mind all logic is like a knife all blade. It makes the hand bleed >> >> > that >> >> > uses it. >> >> > Rabindranath Tagore >> >> > >> >> > --------------------------------------------------------- >> >> > >> >> > >> >> > >> >> > ------------------------------------------------------------------------------ >> >> > OpenSolaris 2009.06 is a cutting edge operating system for >> >> > enterprises >> >> > looking to deploy the next generation of Solaris that includes the >> >> > latest >> >> > innovations from Sun and the OpenSource community. Download a copy >> >> > and >> >> > enjoy capabilities such as Networking, Storage and Virtualization. >> >> > Go to: http://p.sf.net/sfu/opensolaris-get >> >> > _______________________________________________ >> >> > cclib-users mailing list >> >> > ccl...@li... >> >> > https://lists.sourceforge.net/lists/listinfo/cclib-users >> >> > >> >> > >> > >> > > > |
