Subject: Energy of donor-acceptor bond

From: Achim Lienke <[email-masked]>
Date: Mon, 12 Jun 2000 14:51:57 +0200

Hi there,

calculating the strength of a M-chloro bond - how important is commonly
a counterpoise correction and corrections for ZPE?

Achim

--

Achim Lienke
Anorganisch Chemisches Institut Heidelberg
Im Neuenheimer Feld 270
D 69120 Heidelberg

Phone: ++ 49 - 62 21 - 54 86 53
Fax:   ++ 69 - 62 21 - 54 66 17

Email: [email-masked]

---

From: "Li Zhenhua" <[email-masked]>
Date: Mon, 12 Jun 2000 21:29:52 +0800

The relative importance of the BSSE is depended on how strong is the
bonding. For strong bond, BSSE correction is not so important since it
doesn't affect the convergency of the bond energy vs basis set. However for
hydrogen bond, maybe the donor-acceptor bond of M-Cl, it is important. ZPE
correction is always important, but the value is depended on the bonding.
And also depended on what you are calculating. For example, if you calc bond
energy, surely it is very important.
But seems no good codes available for calculating BSSE correction to ZPE
yet.

----- Original Message -----
From: "Achim Lienke" <[email-masked]>
To: <[email-masked]>
Sent: Monday, June 12, 2000 8:51 PM
Subject: CCL:Energy of donor-acceptor bond

> a counterpoise correction and corrections for ZPE?

__________________________________________________
Do You Yahoo!?
Talk to your friends online with Yahoo! Messenger.
http://im.yahoo.com