[molpro-user] Energy level shift

Łukasz Miądowicz lmiadowicz at mif.pg.gda.pl
Thu Apr 28 22:27:37 BST 2011

Dear Molpro-Users!

 I'm calculating an energy structure of diatomic molecule.

I get my result value that converges to the atomic energy limit, then
I'm comparing my result with Moore's tables.

Sometimes my energies values are lower than those in the Moore's tables.
I have a question.

Is there a way to add a shift (energy difference between my calculated
and Moore's experimental result  e.g. 10 cm^-1) and start
calculatations again with applied shift ?

Thank you,


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

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