CC2 natural orbitals/occupations on file

[mpjohans]

Hello All!

What are the control-file requirements of getting ricc2 to print out CC2 natural orbitals and occupation numbers to file? I'm quite sure I've done it before (some time ago) but the years have apparently made me stupid as I cannot figure it out anymore. I seem to remember some keywords like "$cc2_natocc" or some such thing, but at least "$cc2_natocc file=cc2_natocc" doesn't do the trick.

I guess it should be possible still, as ricc2 prints out occupations with "$response fop", but only those with occupation > 0.10E-02. I want them all :-) (Specifically for the purpose at hand, possible negative ones.) Any help appreciated.

Have a nice day,
    Mikael J.
    http://www.iki.fi/~mpjohans

[mpjohans]

Answering my own post: With help from Arnim at TM support, it was concluded that this functionality is not present in the newer versions of TM. With V5-6 things work, with the keywords:

$cc2_natmos  file=cc2natural
$cc2_natocc  file=cc2natural

    MJ