How about the charged cell calculation in studying the molecule?

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MDrizzle · #1 Post by **MDrizzle** » Thu Jun 15, 2006 7:00 pm

Dear Sir or Madam,
Is there anyone could tell me how to perform some calculations on the charged molecule?

Thanks!
MDrizzle

#2 Post by **admin** » Wed Jun 21, 2006 1:10 pm

for charged molecules, please specify
NELECT (the total number of valence electrons)
IDIPOL=4
please don't forget to use the Gamma point only and a cubic unit cell.