[molpro-user] Functionality of new MRCIC code
knizia at theochem.uni-stuttgart.de
Mon Jul 1 15:33:30 BST 2013
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.
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