Subject: 2D chart of theoretical models

From: Trond SAUE <[email-masked]>
Date: Fri, 13 Sep 2002 17:19:40 +0200

The quality of a calculation can be judged according to the choice of
method and basis set
and this is often depicted as a 2D chart. Pople is often associated with
the origin of this chart
and indeed such a chart is depicted in figure 1.1 of the book "Ab Initio
Molecular Orbital
Theory" by Hehre, Radom, Schleyer and Pople (1986). There is even a
paper by Pople in JCP 43(1965) S229
entitled "Two-Dimensional Chart of Quantum Chemistry". However, this
chart concerns the "hyperbola
of quantum chemistry" with one axis given by sophistication (method and
basis) and the other
by the size of the system in terms of the number of electrons. Inbetween
these dates the
2D method-basis chart has been alluded to by authors including Taylor,
Schaefer and Dunning.
Do anybody know more about the origins of the 2D chart of theoretical
models ?
    Best regards,
       Trond Saue

--
Trond SAUE                                (DIRAC: http://dirac.chem.sdu.dk/)
Laboratoire de Chimie Quantique et Modélisation Moléculaire
Université Louis Pasteur ; 4, rue Blaise Pascal ; F-67000 STRASBOURG
tél: 03 90 24 13 01   fax: 03 90 24 15 89   email: [email-masked]