okymmolds
okymm****@gmail*****
2012年 11月 8日 (木) 11:17:21 JST
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
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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
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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*****>