Mikiya Fujii
mikiy****@gmail*****
2012年 11月 9日 (金) 09:25:42 JST
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
