[molpro-user] Functionality of new MRCIC code

Lorenzo Lodi l.lodi at ucl.ac.uk
Thu Jun 27 18:46:33 BST 2013

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?

More information about the Molpro-user mailing list