UT theoretical chemistry code forum

Thanks Andri. Thats what I figured, but wanted confirmation.

Hi,

I am new user and was wondering why the charge on the oxygen atom of an isolated water molecule reported in the 2006 paper (-1.157) is different from that in the distributed test-case (-1.251).

Using MP2/aug-cc-pVDZ results obtained from Gaussian03 and using 201 grid points, I get a partial ...