Okuyama
okymm****@gmail*****
2012年 11月 9日 (金) 09:20:37 JST
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***** -------------------------
