About geometry optimization of na(h2o)6 in zeolite structure?

02 February 2017 3 2K Report

Hi, I'm a gaussian 09 user.

Recently, I tried to calculate optimization of na(h2o)6 in zeolite structure.

I started this calculation using M06-2X theory level, and 6-31+G(d):mndo basis set.

But, unfortunately, I have always got following error message in the process and calculation terminated with l103 error.

"Warning! Na atom 169 has 1 valence electrons but only 0 basis functions.

This is less than a minimal basis set!"

My input file path is

%mem=80GB

%nprocshared=20

%chk=lta_1al+na_h2o_6.chk

# opt=modredundant oniom(m062x/6-31+g(d):mndo) nosymm geom=connectivity integral=ultrafine

Is there any error in input? or should I use other methods?

Thanks for the help!

Jung Gi Min

Could you share your complete input file? Without having it, it is difficult to say why it does not put basis functions on Na.

could you upload the input file? what is the net charge you used in the system?

I'm not quite sure if MNDO has been parametrized for Na.

Anyhow, MNDO is quite obsolete these days. You should definitely use PM6, which has much better parameters and is parametrized for most metals.