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

Mara Osswald osswald at mbi-berlin.de
Wed Mar 16 17:22:44 CET 2016

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:

title,Results for filename, basis $basis

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,

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