error in Br aug-cc-pVTZ set

Kirk Peterson ng570 at
Thu Aug 2 22:45:16 BST 2001


I wanted to bring to people's attention that a patch for
v2000.1 has just been issued that corrects an error
in the diffuse s function in the Br aug-cc-pVTZ basis set.
The error was discovered in the PNNL/EMSL database yesterday
from which the molpro basis set libraries are obtained. The
incorrect s exponent was not terribly wrong (0.041601 versus 0.045593), 
but one should be aware of this problem when comparing calculations 
before and after this patch.  The corrected value is now consistent
with the original published value (JCP 110, 7667 (1999), table IX).

best regards,



Kirk A. Peterson
Associate Professor              Affiliate Senior Research Scientist
Department of Chemistry     &    Theory, Modeling, and Simulation
2710 University Dr.              Environmental Molecular Sciences Laboratory
Washington State University      Pacific Northwest National Laboratory
Richland, WA 99352               P.O. Box 999, Mail Stop K8-91

Office: (509) 376-2023, (509) 372-7282
Fax:    (509) 376-0420
kirk.peterson at

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