How to define different basis sets for the same kind of atom in QM/MM job?

From NWChem

Viewed 1195 times, With a total of 2 Posts
Jump to: navigation, search
Forum >> NWChem's corner >> QMMM

Clicked A Few Times
Threads 5
Posts 19
3:36:48 AM PDT - Thu, May 30th 2013
Dear NWChem users and developers,

Using the QM/MM module, I met a little trouble to define different basis sets to the same kind of atoms.
How you know, when a pure DFT calculation is run, to define the different basis sets, it is only necessary to use different symbols for the atoms like:
H library "6-31G"
H17 library "6-311G**"

but in QM/MM I can't do it. I tried to use the atom symbols in the geometry file .pdb, the same format used in prepare module, or to change the symbol in *-active.pdb file,and other, but all of this test were not helpful.

Could you suggest me the right way to do it?

Thanks a lot


Ale

  • Marat Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Clicked A Few Times
Threads 2
Posts 43
9:18:18 AM PDT - Wed, Jun 19th 2013
Currently you cannot define different basis sets for the same elements.

Marat

Clicked A Few Times
Threads 5
Posts 19
6:48:33 AM PDT - Thu, Jun 20th 2013
Thanks for both the answers.

Ale


Forum >> NWChem's corner >> QMMM



Who's here now Members 0 Guests 1 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
Retrieved from "http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id847/"