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Dear Molpro Users,<br><br>
(I have sent out this post previously, however I forgot to attach the
output file)<br><br>
I have a question about the Davidson correction in MRCI in Molpro
2009. It gives out three different values (1) fixed ref (2) relaxed
ref (3) rotated ref. I checked the calculation using both 2006 and
2009. The coefficient of reference function in 2006 is the same as
the fix reference in 2009. Therefore I would assume I should use
the MRCI+Q energy from fixed reference if I want to compare with
2006. However, the MRCI+Q energy from version 2006 is same as the
relaxed reference in version 2009. Now I am confused.<br><br>
(both ver. 2006 and 2009 output files attached)<br><br>
Please advise.<br><br>
sincerely,<br><br>
Will<br><br>
<x-sigsep><p></x-sigsep>
<font face="Lucida Sans Unicode" size=2><b>William W. Shum<br><br>
<u>Postdoctoral Research Associate<br>
</u> Chan Research Group<br>
Department of Chemistry and Chemical Biology<br>
Cornell University<br>
Baker
Laboratory<br>
Ithaca, N.Y. 14853-1301<br>
e-mail: wws47@cornell.edu<br><br>
<u>Affiliate<br>
</u> Miller Research Group<br>
Department of Chemistry<br>
University of Utah<br>
315 S
1400 E Henry Eyring Building<br>
Salt Lake City, UT 84112-0850<br>
e-mail: shumwl@chem.utah.edu<br>
webpage:
<a href="http://www.chem.utah.edu/faculty/miller/millergroup/shum.html" eudora="autourl">
http://www.chem.utah.edu/faculty/miller/millergroup/shum.html<br>
</a></font></b><br />--
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