[molpro-user] Input for basis extrapolation of two CI roots
werner at theochem.uni-stuttgart.de
Sat Apr 16 09:17:55 CEST 2016
You could store the energies of each state and for each basis set in variables, and then extrapolate using the variables.
The MRCI energies are stored in variable ENERGY(1:NSTATE), the Davidson corrected ones in ENERGD.
Prof. Dr. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Tel: +49 711 / 685 64400
Fax: +49 711 / 685 64442
email: werner at theochem.uni-stuttgart.de
> Am 14.04.2016 um 14:35 schrieb H. Hogreve <hogreve at ifisr.org>:
> Dear MOLPRO experts,
> I am trying to extrapolate two (or more) roots of CI calculations;
> say, I compute the two lowest roots by
> and then I like to basis-extrapolate both roots. I did several
> attempts with the various options described in the manual
> for EXTRAPOLATE, but unfortunately could not yet figure out
> a way how to achieve this. Any hints and assistance will be
> highly appreciated.
> Many thanks in advance, Hans H.
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