CCL: G09_opt 3D PBC_total charge is not ZERO
- From: m.eslamibidgoli],[mun.ca
- Subject: CCL: G09_opt 3D PBC_total charge is not ZERO
- Date: Mon, 28 Nov 2011 12:50:01 -0330
Sent to CCL by: m.eslamibidgoli .. mun.ca
Dear CCL Subscribers,
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?
Thanks in advance,
Mehrtoos
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