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

Peter Knowles peterk at
Wed May 9 21:27:20 BST 2001

The simple answer is no, I'm afraid. Either all cartesian or all
spherical, and no opportunity to specify an arbitrary mixture through
the input. If you were really desperate, it could probably be hacked
in, but you would have to persuade someone to either do the work or
explain what to do. An alternative, but only an approximate one, might
be to construct a contraction of many 1s gaussians to least-squares
fit the missing 3s gaussian.

Ryan Phillip Anthony Bettens wrote at 23:17 on 9 May 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
 > molpro.
 > Is it possible in molpro to do this?  Any suggestions?
 > Ryan
 > ------------
 > 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

Prof. Peter J. Knowles              
Email P.J.Knowles at  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemistry, Univ. of Birmingham, Edgbaston, Birmingham, B15 2TT, UK.

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