[molpro-user] lcc2, save excitation energies in au

Tatiana Korona tania at tiger.chem.uw.edu.pl
Thu Mar 17 12:25:46 CET 2016

Dear Mara,

Just use


etc. to have the variable e1cc0 printed in your preferred format. You can also 
recalculate energies back to a.u. using exactly the same factor as in the 
program with


Best wishes,


On Wed, 16 Mar 2016, Mara Osswald wrote:

> Dear Molpro users,
> I have the following problem: I am performing a lcc2 calculation for several 
> states and would like to write the groundstate energy and the excitation 
> energies into a table. I already found, that I can access the groundstate 
> energy via the keyword 'energy' and the excitation energies via 
> 'omegaf_s(i)'. 'energy' is given in au and up to 8 digits, but 'omegaf_s(i) 
> is given in eV and only up to 3 digits. I would like to have both values in 
> au. As the values for the excitation energies are given in au with up to 8 
> digits in the .out file, I wonder if it is possible to save that value and 
> write it in a table, and not the one in eV?
> The saving part of my code right now looks as follows:
> elcc0=energy
> elcc1=energy+omegaf_s(1)/27.21138602
> elcc2=energy+omegaf_s(2)/27.21138602
> ...
> ...
> ...
> {table,elcc0,elcc1,elcc2,...
> head,elcc0,elcc1,elcc2,...
> save,name.tab
> title,Results for filename, basis $basis
> sort,1}
> As the 'omegaf_s' values are only given with three digits, the value for the 
> excitation energies written into the table are broken down to three digits as 
> well, although, in principle, more digits are available for the result in au.
> Any ideas how I get the excitation energies in au directly?
> Many thanks in advance,
> Mara
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Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND

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