Subject: Clarification on Gaussian 94 NMR

From: [email-masked] (Mike Frisch)
Date: Mon, 20 Nov 1995 22:12:50 -0500 (EST)

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
[email-masked]