Cartesian Gaussian Functions
Just Got Here
12:36:49 PM PDT - Wed, Jun 26th 2013
Hi,

I'm new user of NWChem software, and have a simple question about cartesian gaussian basis set.
For cartesian gaussian basis functions, the d-type function has 6 components(dxx, dyy, dzz, dxy, dxz, dyz), among which 5 indepedent basis functions can be formed with the 6th s-type functions.
So my question is how does NWChem handle this situation, discard the extra s-type function or keep it?
if keep it, will it introduce the linear dependency problem making the basis set overcompleteness?

Thanks,

Forum Vet
11:18:55 AM PDT - Wed, Jul 17th 2013
Quote:Yoyo Jun 26th 11:36 am
Hi,


So my question is how does NWChem handle this situation, discard the extra s-type function or keep it?
if keep it, will it introduce the linear dependency problem making the basis set overcompleteness?

Thanks,


When using cartesian basis sets, NWChem will keep all the 6 components and, yes, this can easily introduce problems of
linear dependence in condensed systems (e.g. metallic clusters).
To avoid this kind of problems, my suggestion is to switch to spherical basis sets (available in NWChem as well).

Cheers, Edo


Forum >> NWChem's corner >> Running NWChem