CCL:G: Gaussian Basis set for molecule contains C H O N P Ru



use this type input
## Input file ##
%nprocshared=4
# opt freq=noraman b3lyp/genecp geom=connectivity iop(1/8=6)

Test 1

0 2
ÂRu        -0.86270400 Â-0.70137300  0.91037600
ÂCÂ Â Â Â Â Â Â Â Â-2.09957700Â Â 0.51715800Â Â-0.09411000
ÂCÂ Â Â Â Â Â Â Â Â-2.94875400Â Â 1.19038400Â Â-0.75943700
~
~

C H N O P 0
6-31g*
****
Ru 0
sdd
****

Ru 0
sdd
One blank line is required for second
ÂRu 0
SDD
Probably this works

On Fri, Sep 12, 2014 at 3:55 AM, Duc Vu rigitpc-mail[A]yahoo.com.vn <owner-chemistry#%#ccl.net> wrote:

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
ÂRu        -0.86270400 Â-0.70137300  0.91037600
ÂCÂ Â Â Â Â Â Â Â Â-2.09957700Â Â 0.51715800Â Â-0.09411000
ÂCÂ Â Â Â Â Â Â Â Â-2.94875400Â Â 1.19038400Â Â-0.75943700
~
~

Ru 0
sdd
****
C H N O P 0
6-31g*
****

## End ##



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--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan