CCL:G: Gaussian Basis set for molecule contains C H O N P Ru
- From: "Duc Vu" <rigitpc-mail]*[yahoo.com.vn>
- Subject: CCL:G: Gaussian Basis set for molecule contains C H O N P
Ru
- Date: Thu, 11 Sep 2014 18:25:33 -0400
Sent to CCL by: "Duc Vu" [rigitpc-mail%x%yahoo.com.vn]
To whom it may concern,
I try to do a geometry optimization for a molecule that contain C, H, O,
N, P and Ru using Gaussian 09 software. The input file contain the
following:
Ru 0
sdd
****
C H N O P 0
6-31g*
****
to specify which basis set is used for the elements in the molecule.
However, when I submitted the job, it gave the infamous error 2070 Link
died!.
I know for sure that the basis set 6-31g* should contain P as well but
it's not working. I don't know if there is any other reason though.
When I tried the same job but with the following:
Ru 0
sdd
****
C H N O 0
6-31g*
****
P 0
3-21g*
****
the job ran fine without giving the 2070 error. Am I missing something in
the input file? Thank you for your help!
## Input file ##
%nprocshared=4
# opt freq=noraman b3lyp/genecp geom=connectivity iop(1/8=6)
Test 1
0 2
Ru -0.86270400 -0.70137300 0.91037600
C -2.09957700 0.51715800 -0.09411000
C -2.94875400 1.19038400 -0.75943700
~
~
Ru 0
sdd
****
C H N O P 0
6-31g*
****
## End ##