From owner-chemistry@ccl.net Thu Dec 30 02:57:00 2010
From: "sobereva sobjubao-$-yahoo.com.cn" <owner-chemistry__server.ccl.net>
To: CCL
Subject: CCL: Multiplicity from WFN
Message-Id: <-43469-101230024043-15004-S5C7zrNjV0bzhM9dwgPLXQ__server.ccl.net>
X-Original-From: sobereva <sobjubao,,yahoo.com.cn>
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Date: Thu, 30 Dec 2010 15:40:30 +0800 (CST)
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Sent to CCL by: sobereva [sobjubao^-^yahoo.com.cn]
Hello, Kaminski

It is no problem. In WFN files, alpha orbitals are recorded first, and then beta orbitals. If the energy of orbital i is lower than i-1, it means from 1 to i-1 are alpha orbitals and the others are beta orbitals. Occupied numbers of each orbital are also provided. So it is easy to count how many electrons are unpaired and calculate multiplicity (2S+1). 

Tian Lu

--- On Thu, 12/30/10, Radoslaw Kaminski rkaminski.rk||gmail.com <owner-chemistry_._ccl.net> wrote:

> From: Radoslaw Kaminski rkaminski.rk||gmail.com <owner-chemistry_._ccl.net>
> Subject: CCL: Multiplicity from WFN
> To: "Lu, Tian " <sobjubao_._yahoo.com.cn>
> Date: Thursday, December 30, 2010, 4:36 AM
> 
> Sent to CCL by: "Radoslaw  Kaminski"
> [rkaminski.rk===gmail.com]
> Hello All,
> 
> Is there any possibility to obtain the multiplicity (i.e.
> 2S+1), or the number of unpaired electrons directly from the
> WFN file?
> 
> Thanks in advance,
> 
> Radek
> 
> 
> 
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