[molpro-user] Input for basis extrapolation of two CI roots

[Hans-Joachim Werner]

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.
Best regards
Joachim Werner
---
Prof. Dr. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 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
> 
> {mrci;state,2,1,2}
> 
> 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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