Re: [Q] Dmol .outmol file

[moto.,at,.ch.wani.osaka-u.ac.jp (Motohiro NAKANO)]

 Hello.   I posted a following question two days ago.
 At 16:47 1998/09/13 -0700, Motohiro NAKANO wrote:
 >Dear CCL'ers,
 >
 >Hello.  I have a question about the file format of .outmol files
 >generated by the MSI's Dmol program.
 >
 >Recently I tried to calculate a conjugate system by Dmol
 >in order to know pi- and sigma-electron population, respectively.
 >Dmol provided me a result of population analysis for each
 >irreducible representation.  But when I summed up populations
 >on a specific atom over all irreducible representations,
 >it doesn't agree with the Mulliken atomic charge.
 >
 >Maybe I have a misunderstanding in reading the .outmol file.
 >You can read my .outmol file at
 >  http://chehend1.ucsd.edu/~mnakano/c6br2o40.outmol
 >Any suggestion is welcome.  Thank you.
 I found that the accumulated population over all irreducible
 representations should be divided by the number of equivalent
 atoms.  Then it has same value with the Mulliken atomic charge.
 I thank to Steven D. Bennett at University of Delaware
 for his useful comment.
 --
 Motohiro NAKANO    <mnakano.,at,.ucsd.edu>
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