[molpro-user] Too low energies in CI

Łukasz Miądowicz l.miadowicz at gmail.com
Fri May 6 12:41:53 BST 2011


I have a quastion when I'm doing my calculations in Molpro for
diatomic molecule I have always too low energies in the atomic limit
comparing to spectroscopic data from Moore's tables.

How can I increase those energies ?

I tried to expand the basis set with both polarization and diffuse
function but from some point of my expansion the result stops at the
same level so in the atomic level I have the difference between the
experimental data 20 cm^-1 and further expansion of the basis set
doesn't change the result..

what should I do ? should I do maybe something with CPP ? How can I
improve my calculations?

Thank you in advance,


Department of Theoretical Physics and Quantum Information
Faculty of Applied Physics and Mathematics
Gdansk University of Technology
ul. Gabriela Narutowicza 11/12
80-233 Gdansk, Poland

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