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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