[molpro-user] Energy level shift

[Łukasz Miądowicz]

I must add that I'm using CI & MCSCF methods in my calculations

Thank you,

Lukas

W dniu 28 kwietnia 2011 23:27 użytkownik Łukasz Miądowicz
<lmiadowicz at mif.pg.gda.pl> napisał:
> 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,
>
> Lukas
>
>
>
> --
> 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
>



-- 
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