Jonathon Misiewicz
Jonathon Misiewicz
UHF-rotary strengths do not appear to be implemented, but the `ccdensity` code still tries to print them. See upcoming `cc56`.
When doing multiple `cclambda` runs, the [closing RMS from the previous run](https://github.com/psi4/psi4/blob/master/tests/cc55/output.ref#L1113) is printed as the [opening RMS for the next run](https://github.com/psi4/psi4/blob/master/tests/cc55/output.ref#L1113). That's wrong. The opening RMS should just be...
As of #2506, TD-DFT has both `TD-DFT` psivars and also `TD-fctl` psivars. For ground state DFT, there are `DFT` psivars but few `fctl` psivars. This is confusing to users. Carried...
The ODC-12 code (presumably DC-12 as well) uses the MAXITER keyword to control two completely separate features: the number of iterations to solve for tau and the number of iterations...
The following input file: ``` molecule fluorine { 0 1 F F 1 1.4113 } set globals { basis cc-pvdz reference uhf scf_type pk e_convergence 10 d_convergence 10 stability_analysis follow...
## Description Allow non-symmetric matrix dpdfile2. The hard part of this PR was figuring out how to initialize a dpd object successfully. ## Dev notes & details - [x] `Matrix::write_to_dpdfile2`...
Carried forward from [forums](http://forum.psicode.org/t/setting-dft-integration-grid-based-on-atom-identity/2609/2). Request that we be able to set the `DFT_SPHERICAL_POINTS` and `DFT_RADIAL_POINTS` keyword on a per-atom basis, as we do for basis sets or frozen core.
Carrying forward [forum request](http://forum.psicode.org/t/how-to-obtain-the-solid-formation-of-atomic-orbitals/2586/19). User wants the functionality of `compute_phi` but for a single AO rather than summed over all AOs.
The following input file from [forums](http://forum.psicode.org/t/error-in-psio-wt-toclen/2234/5) gives a PSIO error `Error in PSIO_WT_TOCLEN()!` in up-to-date master. Reported said they could also reproduce with CCSD, but I haven't tried this myself....
``` h2o = psi4.geometry(""" O H 1 0.96 H 1 0.96 2 104.5 """) e, wfn=psi4.energy('scf/def2-svp', molecule=h2o, return_wfn=True) wfn.to_file('my_wfn') G, wfn_new = psi4.gradient('scf/def2-svp', return_wfn=True, restart_file='my_wfn') ``` The `restart_file` keyword is...