correlated wavefunction

The new version is at least 2x faster. Thanks very much.
Is there any way to create a molden file for the correlated wavefunction in addition to the current HF-SCF molden file? (Or plans to be able to create one for s single reference problem)?
Steve

What would you like to have in a molden file for a correlated wave function?

Natural orbitals is one solution. I'm not sure if that particular form is necessary.
One application is the evaluation of integrals of coordinate products of a particular order. These yield terms in the "primitive" or "traced" multipole expansion, which then can be turned into the traceless multipoles. These are useful for characterizing and distinguishing nearly iso-energetic electronic excited states, and for comparison with experimental results.
(background (Zangwill, Modern Electrodynamics)
(Sonia Coriani, 10.1063/1.1562198)
Two examples:
Orca CCSD(T) natural orbitals to molden fed to multiwfn can reproduce the multipoles from cfour exactly, and can give the hexadecapole moment that I want to distinguish two rydberg effective potentials.
The same can be done with cfour, but only if the fix I put in that forum is used, and only if g iar the highest functions.
The MRCC scf molden files are really excellent, They are spherical and well-formed through H functions.
Steve

There is a way to get them and it involves MultiWfn.

If you load up your scf molden file and choose the main option 1000 it will provide you with a list of options one of which is to produce a mwfn/molden natural orbitals file with an additional CCDENSITIES file.

All you need to do is specify the frozen core used in the CCSD step.

By the way, to my knowledge ORCA does not produce CCSD(T) natural orbitals only CCSD NOs, and neither for that matter does MRCC. You may run a CCSDT single point with dens=2 to get CCSDT NOs.

Dear Nono,
On your suggestion using the MRCC CCDENSITIES: This sounds wonderful !!! I will try it as soon as I get a chance.
On Orca, I've bee doing the following --
* Run orca CCSD(T) with natorbs true.
* Copy the .nat file to a new directory, changing the suffux to .gbw.
* Run orca_2mkl -molden on it
* Use that molden file in multiwfn.
I have a bit more checking to do on the results but it looks good.
I don't want to impose off-topic on the MRCC forum. Contact me directly at coy@mit.edu for further discussion.
Steve