vpt2

qcdb.vpt2(name, **kwargs)[source]

Perform vibrational second-order perturbation computation through Cfour to get anharmonic frequencies. This version uses c4 for the disp and pt2 but gets gradients from p4.

Parameters:

c4full (boolean) –

'on' || \(\Rightarrow\) 'off' \(\Leftarrow\)

Indicates whether when name indicates a Cfour method and mode indicates a sow/reap approach, sown files are direct ZMAT files and FJOBARC files are expected to reap, so that Cfour only, not Cfour-through-Psi4, is needed for distributed jobs.

Caution

Some features are not yet implemented. Buy a developer a coffee.

  • Presently uses all gradients. Could mix in analytic 2nd-derivs.

  • Collect resutls.

  • Manage scratch / subdir better.

  • Allow CFOUR_BASIS

  • Consider forcing some tighter convcrit, c4 and p4

  • mixed ang/bohr signals

  • error by converting to ang in psi?

  • Expand CURRENT DIPOLE XYZ beyond SCF

  • Remember additional FJOBARC record TOTENER2 if EXCITE .ne. NONE

  • switch C –> S/R with recovery using shelf