Driven nuts by the 6-31g(2df) (G98) basis set - 6 d's, 7 f's...

Ryan Phillip Anthony Bettens chmbrpa at
Wed May 9 16:17:08 BST 2001

Hi Molproers,

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,
Singapore 117543.
email:  chmbrpa at
phone:  65  874 2846
mobile: 65 9651 9701
FAX:    65  779 1691

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