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