Nuke 10 turn off overlays code#

The max element is tested against 10* this value. RMS convergence on C1(I,A) contributions.

Nuke 10 turn off overlays code#

Use new Px/Wx code and don’t save S1 but do save F1.Ĭompute dipole derivatives using only electric field CPHF and F(x) matrices.Ĭompute dipole-dipole, dipole-quadrupole, and OR tensors.ĭo hyperpolarizabilities for second-harmonic generation.ĭefault (don’t do magnetic susceptibility). Use new Px/Wx code but save both S1 and F1 over MOs. using IRwP1 and IRwW1.ĭefault: use new Px/Wx digestion code if possible, save as little data as possible. This makes possible to run L1014 with in the old way, i.e. Same as 0 if doing post-SCF gradients or same as 2 otherwise. Same as 1, but do not do any 3rd order properties. No contributions to the force constants are done here). Partially coded but NYI for high-spin ROHF. Only implemented for CIS and TD.Ĭalculation of the second derivatives of the SCF energy. Only implemented for TD.ĭo nonadiabatic coupling instead of forces, doing CPHF. Only implemented for CIS and TD.ĭo nonadiabatic coupling instead of forces, skipping CPHF. Only implemented for TD.ĭo nonadiabatic coupling in addition to forces, doing CPHF. Setup for external processing of W and Z.ĭo nonadiabatic coupling in addition to forces, skipping CPHF. 0ĭefault CPHF usage (Z-vector unless HF D2E).ĭefault derivative processing - just set up here unless doing HF 2nd derivatives simultaneously.ĭon’t process any derivative terms here. Only implemented for closed-shell and UHF.