From owner-chemistry@ccl.net Sat Apr 26 01:48:01 2008 From: "gnli gnli---dicp.ac.cn" To: CCL Subject: CCL:G: UV-vis and ECD spectra Message-Id: <-36837-080426014625-12084-seeIlcL0liXAWLhiawBCTg{:}server.ccl.net> X-Original-From: "gnli" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0014_01C8A7A3.C8456CC0" Date: Sat, 26 Apr 2008 13:45:17 +0800 MIME-Version: 1.0 Sent to CCL by: "gnli" [gnli{}dicp.ac.cn] This is a multi-part message in MIME format. ------=_NextPart_000_0014_01C8A7A3.C8456CC0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear all CCLer, I want to calculate the UV-vis and ECD spectra by G03. I find there is one way from G03 manual, that is TD. But I really want to know 1. which state should be chosen, single or triplet? 2. How many states usually need be defined? Any advice is welcome. Thanks in advance! best wishes Guanna Li gnli|dicp.ac.cn ------=_NextPart_000_0014_01C8A7A3.C8456CC0 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear all = CCLer,

I want to calculate the = UV-vis and ECD spectra by G03. I find there is one way from G03 manual, that is TD. = But I really want to know

1. which state should be = chosen, single or triplet?

2. How many states usually = need be defined?

Any advice is = welcome.

Thanks in = advance!

best wishes
Guanna Li
gnli|dicp.ac.cn



 

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