Clarification on Gaussian 94 NMR
The Gaussian manual is incorrect when it states that only
pure DFT can be used to compute NMR shielding tensors; hybrid
functionals also work fine. This is covered in the release notes.
(The only coupling in the CPKS for the hybrid functions comes from the
"exact" (HF) exchange term; this part is the same as for HF shielding
tensors except for the scale factor. Of course, the right-hand sides of the
linear equations are different in the two cases.)
Mike Frisch
frisch %! at !% lorentzian.com