Driven nuts by the 6-31g(2df) (G98) basis set - 6 d's, 7 f's...
Ryan Phillip Anthony Bettens
chmbrpa at nus.edu.sg
Wed May 9 16:17:08 BST 2001
The recent publication out from the Pople et al. group recommends the use of
the 6-31g(2df,p) basis set in their G3X theory. However, in G98, this basis
set is defined to have Cartesian d's and spherical harmonics for the f's.
God knows why. Anyway, I was wondering if there is anyway to force this
exact same basis set in molpro (VASTLY superior to g98 at SCF, QCISD(T) and
CCSD(T) IMHO). I know about the "cartesian" and "spherical" switches in
molpro, but they only seem to set ALL the d's and f's to either, rather than
a combo. I have also tried various other things which included typing in
the basis set and placing "cartesian" and "spherical" at various strategic
places - but still no soap. I just can't seem to get 6 d's and 7 f's in
Is it possible in molpro to do this? Any suggestions?
Dr Ryan P. A. Bettens,
Department of Chemistry,
National University of Singapore,
3 Science Drive 3,
email: chmbrpa at nus.edu.sg
phone: 65 874 2846
mobile: 65 9651 9701
FAX: 65 779 1691
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