CCL: Multiplicity from WFN

[sobereva <sobjubao,,yahoo.com.cn>]

 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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