CCL:G: G03 Split Basis Set Problems

This should work using genecp. The errors are because the ECP portion is not being incorporated correctly. I have experienced this before. I would suggest pasting in the entire output from EMSL such as:

…

C H F 0
6-311++G**
****

! LANL2DZ ECP EMSL Basis Set Exchange Library 1/28/08 8:56 AM

! Elements References

! -------- ----------

! H - Ne: T. H. Dunning Jr. and P. J. Hay, in Methods of Electronic Structure

! Theory, Vol. 2, H. F. Schaefer III, ed., PLENUM PRESS (1977)

! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).

! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).

! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).

PB 0

S 2 1.00

0.5135000 -4.3675036

0.3756000 4.8504656

S 1 1.00

0.0944000 1.0000000

P 2 1.00

0.8748000 -0.1793128

0.1843000 1.0776505

P 1 1.00

0.0598000 1.0000000

****

! Elements References

! -------- ----------

! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).

! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).

! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).

PB 0

PB-ECP 4 78

g potential

0 376.5803786 -0.1789605

1 86.4840014 -54.3972337

2 26.6784276 -199.7061759

2 9.4261986 -79.1223941

2 2.7101719 -24.9869020

2 0.8792031 -4.4397939

s-g potential

0 132.4248796 2.8115386

1 47.2376044 65.0367205

2 17.6312727 212.7868545

2 5.4744712 72.1053175

2 1.2634856 33.0140940

2 0.7651447 -5.7708461

p-g potential

0 67.8966454 4.8754911

1 24.9898225 63.9148102

2 10.7052939 148.1064358

2 3.2792568 47.3106301

2 0.8452522 21.0306702

2 0.6416245 -7.0930772

d-g potential

0 68.8336005 3.2161388

1 24.2815874 55.7386086

2 9.4532762 121.4168351

2 2.4788185 19.3456064

2 2.4789161 15.3675168

2 0.5551738 6.1298724

f-g potential

0 128.1021322 4.1353682

1 54.8029154 67.5128446

2 24.5529308 258.7373107

2 8.1144792 113.2478264

2 1.6931290 34.1680201

2 0.7670500 -6.5531956

Note: Gaussian wants a space at the end of the file and one before the ECP parameters.

Regards,

Soren Eustis

From: owner-chemistry-$-ccl.net [mailto:owner-chemistry-$-ccl.net]
Sent: Monday, January 28, 2008 1:12 AM
To: Eustis, Soren
Subject: CCL:G: G03 Split Basis Set Problems

Dear Keller,
Are you sure that the structure you have drawn is correct..

Dr. M. Qaiser Fatmi
PhD (Computational Chemistry, Austria)
http://fatmiqaiser.googlepages.com

----- Original Message ----
> From: Kayla M Keller k.keller[]sussex.ac.uk <owner-chemistry-x-ccl.net>
To: "Fatmi, Muhammad Qaiser " <qaiser_fatmi-x-yahoo.com>
Sent: Saturday, January 26, 2008 12:05:38 PM
Subject: CCL:G: G03 Split Basis Set Problems

Sent to CCL by: "Kayla M Keller" [k.keller/a\sussex.ac.uk]
Hello all,

I am relatively new to the field and have recently encountered a problem.

I am trying to run a G03 calculation for SbF5 + FCH3 with a split basis (an ECP such as LanL2DZ for Sb and some other basis for the rest of the atoms) using the Gen keyword. However, I keep getting the following warning message:
Warning! Sb atom 1 has 51 valence electrons but only 8 basis functions.
This is less than a minimal basis set!

It also tells me that I have 57 alpha electrons and 57 beta electrons - this is equal to the total number of electrons in the system including the core on Sb that should be frozen.

Other things I have tried include but are not limited to:
Using the GenECP keyword - the calculation would not run at all.
Copying in the basis functions from the http://gnode2.pnl.gov/bse/portal website - this gave a warning that Sb had 51 electrons and 16 basis functions.

Has anyone else encountered this problem and found a solution?

Here is part of one of my input files:
# HF/Gen Opt gfoldprint pop=full
#P GFINPUT IOP(6/7=3)

Sb-LanL2DZ C_H_F-6-311++G**

0 1
Sb 0.371710 -0.011680 0.000000
F 0.530565 1.292165 -1.313374
F -0.250587 -1.205474 1.295313
F 2.130857 -0.574241 0.000002
F 0.530556 1.292153 1.313388
F -0.250580 -1.205462 -1.295327
F -1.654530 0.536415 -0.000002
C -3.066888 -0.039248 0.000000
H -3.675956 0.846378 -0.000010
H -3.103222 -0.617626 -0.906592
H -3.103226 -0.617609 0.906602

C H F 0
6-311++G**
****
Sb 0
LanL2DZ
****

Thanks in advance,
Kayla

--
Kayla M. Keller

Computational Inorganic Chemistry

Turner Group

Department of Chemistry
University of Sussex
Falmer
Brighton
BN1 9QJ
UK

k.keller]=[sussex.ac.uk

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