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From: frisch -x- at -x- lorentzian.com (Mike Frisch)
Message-Id: <9511210312.AA14874 -A_T- mjf>
Subject: Clarification on Gaussian 94 NMR
To: chemistry&$at$&ccl.net
Date: Mon, 20 Nov 1995 22:12:50 -0500 (EST)
X-Mailer: ELM [version 2.4 PL24]
Content-Type: text


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