CCL:G: Error with LanL2DZ basis set in Gaussian 09



Dear Bradley:
This is not error, simply a warning. This is because there is no any d orbitals for Cl atoms with Lanl2dz basis. You may solve this problem by using other basis set( e.g. 6-31+G*) for Cl atoms. Use Gen basis for such a calculation: 

%nproc=2
%mem=4GB
#P HF/Gen opt=z-matrix scf=tight

NiCl4 opt w/LanL2Dz

-2 3
17
28  1  R12
17  2  R12          1  109.471221
17  2  R12          1  109.471221    3  120.000000
17  2  R12          1  109.471221    4  120.000000
Variables:
R12          =        1.50717566
.
.
.

Cl 0
6-31+G*
****
Ni 0
Lanl2dz
****


sincerely,
Mehdi
 
------------------------------------------------------------------------------------------------------------------------------  
`The man who makes no mistakes does not usually make anything.'
                                  Edward John Phelps (1822-1900)
------------------------------------------------------------------------------------------------------------------------------
Mehdi D. Esrafili, Ph.D.
Assistant Professor of Physical Chemistry 
Current address: Department of Chemistry,
Faculty of Basic Sciences,University of
Maragheh, Iran.
E-mail 1: m_esrafili*_*yahoo.com
E-mail 2:
esrafili*_*maragheh.ac.ir
------------------------------------------------------------------------------------------------------------------------------


From: Bradley Welch bwelch5{}slu.edu <owner-chemistry*_*ccl.net>
To: "Esrafili, Mehdi D " <m_esrafili*_*yahoo.com>
Sent: Sunday, February 17, 2013 2:06 AM
Subject: CCL: Error with LanL2DZ basis set in Gaussian 09


Sent to CCL by: "Bradley  Welch" [bwelch5**slu.edu]
Dear all,

I'm having the following the issue with NiCl4(-2).

Warning!  Cl atom    2 may be hypervalent but has no d functions.
Warning!  Cl atom    3 may be hypervalent but has no d functions.
Warning!  Cl atom    4 may be hypervalent but has no d functions.
Warning!  Cl atom    5 may be hypervalent but has no d functions.


I'm using the LanL2DZ basis set. Here is the thing though, I recently ran
CoCl6 and did not have this problem. Here is my input for NiCl4

%nproc=2
%mem=4GB
#P HF/LanL2DZ opt=z-matrix scf=tight

NiCl4 opt w/LanL2Dz

-2 3
17
28  1  R12
17  2  R12          1  109.471221
17  2  R12          1  109.471221    3  120.000000
17  2  R12          1  109.471221    4  120.000000
Variables:
R12          =        1.50717566

What could be causing this to happen?


Thanks for the help. I can send additional output if need be, or upload the
.log somewhere for download.

Bradley Welch



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