[molpro-user] Functionality of new MRCIC code

Lorenzo Lodi l.lodi at ucl.ac.uk
Tue Jul 2 12:39:08 BST 2013

Il 01/07/2013 15:33, Gerald Knizia ha scritto:
> On Thu, 2013-06-27 at 18:46 +0100, Lorenzo Lodi wrote:
>> The new MRCIC code is often faster than the 'old' MRCI one but it seems
>> to have limited capabilities.
>> In particular I wasn't using the MRCIC code to:
>> 1) Get expectation values for dipoles and other operators.
>> 2) Perform multi-state calculations with, e.g., STATE, 2;
>> 3) SAVE wavefunctions for use in spin-orbit calculations.
>> Any comments? Is there any way of doing 1, 2, 3 with MRCIC?
> Unfortunately, no. CIC is indeed not able to do any of those things.
> This is why the program is undocumented, it is very limited in its
> current form. I have "fix cic" on my todo list, but this would take a
> few months of work (point (1) is not hard, but (2) and (3) are highly
> nontrivial), and due to external constraints I never got to it so far.

Dear Gerald,
thank you very much for letting me know.
I'm looking forward to see these features implemented even though I can 
you are busy with many other things and it may take a while :)

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