From owner-chemistry@ccl.net Sat Jan 22 12:34:00 2011
From: "Adam Kubas ad.kubas-$-gmail.com" <owner-chemistry%%server.ccl.net>
To: CCL
Subject: CCL: Zero-point energy calculations between two species
Message-Id: <-43733-110122034136-32279-Ar+5wkegaBH8qwMO+FLgoA%%server.ccl.net>
X-Original-From: Adam Kubas <ad.kubas .. gmail.com>
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Date: Sat, 22 Jan 2011 09:41:21 +0100
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Sent to CCL by: Adam Kubas [ad.kubas-#-gmail.com]
Dear Yanbin,

I think you should use ZPE(A+B)-ZPE(A)-ZPE(B). Moreover you have to
remember that ZPE(A) and ZPE(B) have to be calculated on relaxed A and
B geometries.

Best regards,
Adam

-- 
Adam Kubas
Karlsruher Institut für Technologie (KIT)