Relaxed CCDENSITIES

Dear colleagues!
Does anybody know how get RELAXED (but not UNRELAXED as it is described in the MRCC-manual) two-particle (or at least one particle) coupled cluster density matrices
using MRCC program?

Thankful in advance ,

Piotr

Dear Piotr,
If you set dens=2 in the input file, the orbital relaxation contribution is computed, and the corresponding relaxed properties are evaluated. The relaxed densities in the AO basis are stored in fort.15. If you need them, you can print them out from the propcore.f file, search for " read AO-densities" and print arrays dscfaao, dscfbao (one-particle densities) and gaoa, gaob, gaoab (two-particle).

Thank you very much for your answer.

Now, a new question was appeared. You described how obtain densities in AO basis, while we prefer to get densities in MO basis . Is it possible to do this without any transformation?

Sincerely yours,
Piotr

Then you should print out the g2aa, g2bb, and g2ab arrays before the call of the transf2 subroutine as well as the da and db arrays after the "Create total AO density" comment.

Dear Mihaly,

thanks a lot for your answer. Really, da and db arrays correspond relaxed one-particle DM. It is very strange, but printed data of g2aa array before the transf2 subroutine are similar to UNRELAXED two-electron density containing in CCDENSITIES file (except of frozen-core contributions). Probably printing should be done in another place of code!? Or real relaxed two-electron DM is not g2aa array!?

With best regards,
Piotr.

Dear Piotr,
Yes, it should only differ in the frozen core contribution.