Daniel Smith
Daniel Smith
You may want to consider opening this up to arbitrary workload managers such as Parsl, Dask (job queue), RADICAL, etc. While these are typically full workflow/workload managers their core workload...
Maybe we should check `solver_n_guess >= nirrep`?
Anyone have a good idea where this function could live. Could be useful to have as the base part of Psi4.
On that note are double hybrid densities `SCF * coef + MP2 * coef` or is it horribly complex? My gut says the former as the perturbation shouldn't chain with...
I would find it a bit odd that Q-Chem does not add in any MP2 pieces considering the recent dipole benchmarking paper showing that DH's were very good, see [here](https://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b01252)....
Ah ok, so they are generating the relaxed density there. I would assume that these equations are the same as those needed for the DH nuclear gradients?
Sadly, I do not believe so.
Would be very happy to work on this! Let me know when you want to start diving into it.
@jcmgray these seem like great features, but often require networkx or other dependancies. Due to the install base, it doesn't seem like we can reasonably require anything beyond NumPy. Are...
Apologies I'm a bit swamped at work at the moment and slow to respond here. @igtrnt is there a quick proposed fix? Otherwise we can look at deprecating `optimal` which...