printing MO coefficients?

Dear Mihály,
I am really impressed with the development of MRCC as a stand-alone program! I have a few questions:

1) tprint provides coupled cluster amplitudes beyond a certain user defined threshold. Without detailed knowledge of the electronic structure, it seems difficult to interpret this information from a chemistry standpoint. If I am running LRCC to get excited states, I cannot determine the excited state electronic configuration without more information about those specific MOs. Can the SCF module print MO coefficients? Could MRCC be modified to print the irrep belonging to the MOs listed in the CC amplitude printout?

Dominant CI coefficients
Printing threshold: 2.00E-02

0.972732 10b -> 12b

2) Maybe I have asked you this in an email many years ago, but is there a way to specify the irreps I would like an excited state root to belong to? For a c2v molecule (or c_infinty_v) if the ground state is A1 and I am looking for the first A2 excited state, but I do not know if the first A2 excited state is the first, second, third, etc excited state, can I ask MRCC to search for that specific root?
In this post you show how to search for the 3rd root of B2 symmetry in water:
www.mrcc.hu/index.php/forum/general-ques...ients-for-every-root
But won't specifying "symm=B2" force MRCC to calculate a "ground state" with B2 symmetry? Wouldn't that make nonsensical excitation energies and transition properties for the 3rd excited B2 state?

4) Also in the forum post above started by Achintya, you list in your MINP:
nsing=2
rest=3
1 3
diag=follow

I am unclear how to follow excited state roots for open shell cases. If we provide nstate=x, do I need to run an LCC energy calculation just to get the appropriate amplitudes, then restart a new calculation using rest=3, then in the next line use "1 y" where "y" is the root I want to follow? What fort files are necessary to save for root following?

Sorry, this is a lot, but thank you as always!
Nate DeYonker

Dear Nate,
1) With verbosity=3 the irreps of the MOs are printed. The MO coefficients are saved to the MOLDEN file, you can look at that file or visualize it with molden or other programs that accept the molden format..
2) For an LRCC calculation, if you specify symm=A2, only excited states belonging to irrep A2 will be sought. Of course, it is not guaranteed that the algorithm always finds the A2 excited state of lowest energy. To avoid this you should run a lower-level calculation for more roots and use rest=3.
3) Yes, this is the correct procedure. You will need for.16 and fort.17.

Thank you Mihály!
Just to clarify one point:

"For an LRCC calculation, if you specify symm=A2, only excited states belonging to irrep A2 will be sought. "

So the symm keyword is not specifying the irrep of the ground state (I assume that is implicitly done using the occ keyword) but rather it specifies the irrep to excite electrons into when using an excited state methodology?

Yes, for an LRCC calculation the ground state symmetry is determined by the symmetry of the reference determinant. By default, the HF determinant is taken, but another reference determinant can be defined by the refdet keyword.

Dear Mihály,
Thank you very much for all of your assistance. Now I want to try something really fancy!

Since Molpro does not do open-shell EOM-CC, and MRCC does not yet do Douglas-Kroll Hamiltonians, is there a way to trick the standalone MRCC into doing open-shell LRCC from Molpro DKH-transformed orbitals?

For example, could I
1) run an ROHF calculation in Molpro and get it to stop after writing the MRCC fort.55 and fort.56 files to disk.
2) then set up a standalone MRCC input file using the fort.55 orbitals written by Molpro to do LRCC optimizations and expectation values with DKH?

Dear Nate,
I do not think that you need to set up an mrcc input file. You can simply run LRCC calculations from the molpro input by specifying EOM_NSTATES, see www.molpro.net/info/2012.1/doc/manual/node365.html