Unpaired_electron_population_code (Molds-dev) - MolDS

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*****>
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[Molds-dev] Unpaired_electron_population_code