Linear dependence in WORTH

Linear dependence in WORTH

Postby drogersedb » Thu Nov 26, 2015 11:22 pm

Hello All

An NBO 6.0 calculation using nbo6w (on DOS for Windows 7) yields the following messages in the .nbo file:

Linear dependence of the weighted PNAOs has been encountered in WORTH.
Routines ATDIAG and DISCRD have not removed all linearly dependent PNAOs.

Before the code stops.

The molecule is a neutral singlet organic containing H, C, N, O, S, and Cl atoms. And the .47 file was obtained from a computation at the B3LYP/6-311G(d) level of theory with spherical harmonics (190 basis functions in total) using Gaussian 09 Rev. A.02 and where no linear dependence was found prior to the SCF.

I was wondering if there is a way to deal with the linear dependence in the WORTH routine? Perhaps using options which are not the defaults, perhaps? Or will the basis set need to be changed, e.g. to another triple-zeta or double-zeta set?


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