CCL: G09_opt 3D PBC_total charge is not ZERO

 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira,+,ist.utl.pt]
 On 28-11-2011 16:20, m.eslamibidgoli]=[mun.ca wrote:
 
 I wanted to optimize a polymer structure in a 3D PBC job with G09, containing
 138 atoms in the unit cell, using B97D/6-31G(d) level. But after about 10 hours
 my job was killed with this error: Total Charge is not ZERO/ There is a problem
 with the total charge; However, the value of the total charge is quite close to
 zero (ignorable). Would you please help me how I can solve this issue in G09? Is
 there any possible way to increase the limit value for the total charge?
I believe you have a k-point grid problem. Use a wider unit cell range. See http://scuseria.rice.edu/gau/g09_pbc/pbc_guide.html 
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 Nuno A. G. Bandeira, AMRSC
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