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Dear sir,<br>
<br>
Do the both calculation output the singlet state energy?<br>
If I want to compare the energy difference of singlet and triplet,
which calculated singlet state energy should be used?<br>
<br>
thank you for your help.<br>
<br>
best wishes,<br>
<br>
vega<br>
<br>
On 1/13/2010 14:43, Paolo Giannozzi wrote:
<blockquote
cite="mid:D30BDB04-1A8A-4AB7-BFF2-7686110F10DD@democritos.it"
type="cite">
<pre wrap="">
On Jan 13, 2010, at 6:41 , vega lew wrote:
</pre>
<blockquote type="cite">
<pre wrap="">I have compare the results of two calculation for singlet state
with or without the option 'spin=2, multiplicity=1'.
</pre>
</blockquote>
<pre wrap="">
they aren't the same. A non-polarized calculation will yield S^2=0,
Sz=0.
A spin-polarized calculation with "multiplicity=1" will yield Sz=0
but not
necessarily S^2=0. See for instance J. Phys. Chem. B 105, 11227
(2001) for a nice description of how neglecting to appreciate such
difference may lead to unphysical results.
P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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</pre>
</blockquote>
<div class="moz-signature">-- <br>
<p><font color="black">==================================================================================<br>
Vega Lew ( weijia liu)<br>
Graduate students<br>
State Key Laboratory of Materials-oriented Chemical Engineering<br>
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br>
***********************************************************************************************<br>
Email: <a class="moz-txt-link-abbreviated" href="mailto:vegalew@gmail.com">vegalew@gmail.com</a><br>
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#,
Nanjing, Jiangsu, China<br>
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