Molcas Forum

Anna Gildina

Member

Registered: 2018-12-20

Posts: 3

AUXLIB/UNCONTRACTED

Dear Command!
We have the issue of calculating Ar-He interaction, for argon the Rydberg orbitals shoul be included. I have checked all of the tutorials on Molcas, finally have found that for this purpose the ANO-L and ANO-S basis sets are used with some of the indication -contracted/uncontracted, this option is indicated from AUXLIB. The link http://www.molcas.org/documentation/manual/node121.html
But when I try to compute the example of NiH in molcas 8 it gives me:

    Basis set file AUXLIB/UNCONTRACTED does not exist!                  ###
 ###    Check the spelling of basis set label      

Could you please say where to find this AUXLIB, in MOLCAS 8.2 library there is no AUXLIB.
And is it correct to compute excited Ar+He pair by these methods? Maybe there is another way to consider the Rydberg orbitals?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: AUXLIB/UNCONTRACTED

There is no AUXLIB, the example says: "A library can be created for this purpose [...] and a proper link to AUXLIB should be included in the script (or in the input if one uses AUTO)", meaning that you could create your own basis definition file outside the input file. The name AUXLIB is arbitrary, only used as an example. You can use the example above that passage, which uses an inline basis instead. Of course the exponents for Ar/He should be different from Ni.

Anna Gildina

Member

Registered: 2018-12-20

Posts: 3

Re: AUXLIB/UNCONTRACTED

Thank you for such a quick help!