QC Specification Keywords

[jthorton]

QC Programs offer control over many run-time settings which will require validation and will possibly be different for each QC program. We should allow users to pass some of these options into the QC Spec and we can validate them based on the program they are assigned against.

Question

As there are many options that can be passed let's collect a list here of program-specific options that we would like to expose starting with common options.

[hyejang]

For Psi4 DF-MP2 calculation, QC Specification keywords corresponding to the options(scf_type, guess, mp2_type) in the Psi4 set block would be needed.

set {
  basis heavy-aug-cc-pvtz
  scf_type df
  guess sad
  mp2_type df
  freeze_core true 
}

[trevorgokey]

It may be worth adding DAMPING_CONVERGENCE, DAMPING_PERCENTAGE, and DIIS. For reference, the documentation is here. We may or may not want to add the other DIIS options, but I don't think those are quite as suited to QC*-style infrastructure.

[trevorgokey]

Also, useful grid options would be DFT_SPHERICAL_POINTS, and DFT_RADIAL_POINTS, DFT_BS_RADIUS_ALPHA, and DFT_NUCLEAR_SCHEME