esp restrain


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Gets Around
Hi,

I compiled Bert update with the current version of NWChem (6.3). With it, it works and it seems to me that it works well. The only disadvantage is that the 'q0' option became mandatory.

Could you be so kind to enter this code in the standard NWChem?
It seems to me that the presence of model 1 of J Phys Chem 1993, v.97. p.10269 a useful addition.