CCL:G: Regarding manual counterpoise calculations with g09

[Cina Foroutan-Nejad <canyslopus^^yahoo.co.uk>]

Dear Krati,

1- When you specify a keyword for a basis set, Gaussian or any other software reads that basis set as defined for your element from its library. There is no basis set, defined for ghost atoms in Gaussian library so clearly things like "Bq 0" and then "basis set name" will not work. You should first run a single point job on your molecule by specifying keyword "GFInput" to obtain basis sets as is defined in the Gaussian library and use them for your calculations. For more information see:

http://www.gaussian.com/g_tech/g_ur/k_gen.htm

2- You would like to use different basis sets for single atomic symbol (Bq). Gaussian is as clever as you assume! You must specify atomic numbers as well. Therefore, Gaussian will recognize which basis set should be used for which center. Again I refer you to the Gaussian manual (link above) for more information.

Good luck,

Cina

=================================================================

Cina Foroutan-Nejad, PhD

National Center for Biomolecular Research

Masaryk University

Brno, Czech Republic

https://muni.academia.edu/CinaForoutanNejad

On Sunday, 16 March 2014, 10:44, Krati Joshi kjjulie.joshi|a|gmail.com <owner-chemistry*ccl.net> wrote:

Sent to CCL by: "Krati  Joshi" [kjjulie.joshi|*|gmail.com]
Dear All,


I have to do counterpoise corrections in the binding energies of some transition metal terpyridine complexes under solvation (IEFPCM=DMSO, Water). Since SCRF calculations with counterpoise keyword is not possible. So, i have to do it manually. But while specifying the basis for ghost atoms (Bq). It is giving me some errors that i am not able to solve.

I am using pseudopotentials for metals and for lighter atoms i am using tzvp basis set. And i am specifying my basis set in the following way after molecular coordinates section:


C H N F Bq Cl 0
tzvp
*****
Bq 0
SDD
*****

Bq 0
SDD

Where, Bq=Co(SDD), Cl(tzvp)


I am getting error message as,

"General basis read from cards:  (5D, 7F)
Centers:  1  2  3  4  5  9 10 11 12 15 16 17 18 21 22 32 33  7  8 13
Centers:  14 19 20 25 26  6 23 24 34 35 36 37 38 39 28 29 30 31 27
tzvp
Atomic number out of range in AhlTZV."


If any body have any idea about this problem, please give it to me. It will be of great help to me.


Thanks and Regards
> From
Krati Joshi
FMD, CSIR-Central Electrochemical Research Institute
Tamil Nadu, India
Email: krati.joshi81-at-gmail.com



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