Problems with Wavefunction object and fchk() interface

Thanks for looking at this @jmisiewicz. Just to clarify, when I run a correlated gradient calculation like gradient(ccsd(t)) and print out an fchk file, there are two density blocks printed to the file. These are labeled “SCF Density” and “CC Density” and they are identical. Are you saying that both of those are actually the coupled cluster density?
Thanks!

That’s what it looks like. It’s certainly not the SCF density. I’m a little confused why it’s doing that, but our coupled cluster code is very old, which means strange things can happen.

If you need the SCF density in the meantime, do an SCF calculation and do an FCHK write on that. It’s certainly not ideal, but again, I have a compelling other top Psi-priority at the moment.

2 posts were split to a new topic: Why do the CC and SCF density appear the same?