UT theoretical chemistry code forum

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 charge of -1.213 on the oxygen atom of an isolated water molecule.

Are these differences merely due to different versions of Gaussian and/or the Bader Code?

Thanks.
-Sameer.

There was a slight error in the code as it was originally implemented and reported in the Comp. Mat. Sci 2006 article. This as now been subsequently been corrected, see the latter two publications at the website (http://theory.cm.utexas.edu/vtsttools/bader). The smaller error you mention is probably due to different handling of the numerical calculations within version numbers, libraries etc.

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