COSX for range-separated hybrids?

feature-request
1

I am very pleased that Psi4 has added COSX acceleration in v1.6.0. I see that it works for Hartree Fock and ordinary hybrid functionals. However, when I try with wB97X-D3BJ, I get this error:
psi4.driver.p4util.exceptions.ValidationError: SCF: SCF_TYPE (COSX) not supported for range-separated functionals, plese use SCF_TYPE = 'DF' to automatically select the correct JK build.

Is there a timeline for implementing COSX for range-separated functionals? This would make the new COSX much more useful, at least in my end of quantum chemistry - it seems like everyone is using some flavor of wB97X these days.

2

Sounds like a @zachglick question to me.

3

Hi James,

I’m happy to hear that you’re interested in using the COSX code. Range-separated functional support is a priority of ours as well. Unfortunately, the integral library that we’re dependent on has a (blocking) potential bug. Once this bug is resolved, it will be straightforward to add this feature. Without knowing when the integral library maintainer will address the bug, I’m unable to give a timeline.

Best,
Zach