[Molds-dev] On the manual and test input about the UEP

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Okuyama okymm****@gmail*****
2013年 1月 27日 (日) 15:26:48 JST


Dear Mr. Fujii,

I'm going to regist the following terms to a new revision (more than 
1262) of the molDS,

■trunk/doc/README.txt
Adding the manual of the unpaired electron population to the <CIS>
■trunk/test/c2h6_pm3_directCIS_singlet.in
Adding a option, "unapired_electron_population yes" to a input,
"test/c2h6_pm3_directCIS_singlet.in"
■trunk/test/test/c2h6_pm3_directCIS_singlet.dat
Replacing a original file(rev. 1262), 
"test/c2h6_pm3_directCIS_singlet.dat" to a log file
that is calculated by the above input.

Before doing the registration, I made a patch file that include the 
above modification.
Are my modifications correct?

I would like you to give some opinions and a judgement with respect to 
my modification.

P.S.: This patch is based on a revision 1262 of the molDS.
How to apply a patch:
In trunk, execute the following command,
patch -p0 < (The path of this patch file)

Best regards.

M. Okuyama.
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