okuyama
okymm****@gmail*****
2012年 11月 9日 (金) 09:43:24 JST
Dear Mr. Fujii Thanks for your E-mail. O.K. I thought that I'd like to confirm whether I could send the mail or not. That's becauseI start using a new e-mailer. I'min holiday since last Saturday. I'm going to start my job from next Monday. So, I can take enough time to developthe Molds until it. I'm going to take abreakfast now. Best regards. M.Okuyama (2012/11/09 9:25), Mikiya Fujii wrote: > Dear Michihiro, > > I received the mail with the attached files. > Sorry, I could not check your coding yesterday. > > But I am checking your code just now! > Please wait a moment. > > Anyway, are you in holiday? > > Best, > Mikiya > > > > *************************************** > Mikiya Fujii, Ph.D. > > Yamashita & Ushiyama Laboratory, > Department of Chemical System Engineering, > Faculty of Engineering, > The University of Tokyo. > > tel&fax: +81-3-5841-7286 > email: fujii****@tcl***** > HP: http://www.tcl.t.u-tokyo.ac.jp/ > *************************************** > > > 2012/11/9 Okuyama <okymm****@gmail*****>: >> Dear Mr. Fujii >> >> After receiving the mail of the following contents, >> I send the mail with attached files again to Molds-dev mailing list. >> Could you receive my mail ? >> >> Best regards. >> >> M. Okuyama >> >> (2012年11月08日 12:35), Mikiya Fujii wrote: >>> Dear M.Okuyama, >>> >>> Thanks for your contributions!!! >>> However, the attached files were discarded by the mailing-list-system. >>> >>> I modified the setting of the mailing-list-system to allow attached files. >>> Thus, please send the mail with the attached files again. >>> >>> My best, >>> Mikiya >>> >>> >>> >>> >>> >>> >>> *************************************** >>> Mikiya Fujii, Ph.D. >>> >>> Yamashita & Ushiyama Laboratory, >>> Department of Chemical System Engineering, >>> Faculty of Engineering, >>> The University of Tokyo. >>> >>> tel&fax: +81-3-5841-7286 >>> email: fujii****@tcl***** >>> HP: http://www.tcl.t.u-tokyo.ac.jp/ >>> *************************************** >>> >>> >>> 2012/11/8 okymmolds <okymm****@gmail*****>: >>>> Dear Fujii >>>> >>>> A patch file to calculate unpaired electron population >>>> on ground state has been developed, where it's impossible to calculate >>>> the population of excited states. orz >>>> I send this patch file to you. >>>> I wold like to get some opinion from you. >>>> >>>> Best regards. >>>> >>>> M.Okuyama >>>> >>>> ------- >>>> How to patch by this patch file: >>>> >>>> In revision 1106 source code, you can introduce >>>> a calculation of unpaired electron population to >>>> your MolDS by the following command, >>>> >>>> mv unapired_pop.patch (work directory)/trunk/src >>>> cd trunk/src >>>> patch -p0 < unpaired_pop.patch >>>> >>>> --------- >>>> About output of unpaired electron population: >>>> For example, in src directory, if you execute the following command, >>>> >>>> ./MolDS.out ../test/h2o_zindos_directCIS_singlet.in, >>>> >>>> you can find the following output, >>>> >>>> | i-th | atom type | Unpaired electron population[a.u.]| >>>> Unpaired electron population: 0 O 2.220446e-15 >>>> Unpaired electron population: 1 H 0.000000e+00 >>>> Unpaired electron population: 2 H -1.110223e-15 >>>> >>>> . This is the output of unpaired electron population. >>>> I will send this log as 'h2o_zindos_directCIS_singlet.log'. >>>> >>>> The above case is an example. >>>> In the job that calculates Mulliken charge, the calculation >>>> of the unpaired electron population is executed. >>>> >>>> -- >>>> okymmolds <okymm****@gmail*****> >>>> _______________________________________________ >>>> MolDS-dev mailing list >>>> MolDS****@lists***** >>>> http://lists.sourceforge.jp/mailman/listinfo/molds-dev >>> _______________________________________________ >>> MolDS-dev mailing list >>> MolDS****@lists***** >>> http://lists.sourceforge.jp/mailman/listinfo/molds-dev >>> >> >> -- >> ------------------------- >> Michihiro Okuyama >> okymm****@gmail***** >> ------------------------- >> >> _______________________________________________ >> MolDS-dev mailing list >> MolDS****@lists***** >> http://lists.sourceforge.jp/mailman/listinfo/molds-dev > _______________________________________________ > MolDS-dev mailing list > MolDS****@lists***** > http://lists.sourceforge.jp/mailman/listinfo/molds-dev -------------- next part -------------- HTMLの添付ファイルを保管しました...Télécharger
