[molpro-user] {Spam?} MRCI davidson correction in version 2006 and 2009

William W. Shum shumwl at chem.utah.edu
Thu Apr 8 22:14:34 BST 2010

Dear Molpro Users,

(I have sent out this post previously, however I forgot to attach the 
output file)

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.

(both ver. 2006 and 2009 output files attached)

Please advise.



William W. Shum

Postdoctoral Research Associate
  Chan Research Group
     Department of Chemistry and Chemical Biology
         Cornell University
             Baker Laboratory
                  Ithaca, N.Y. 14853-1301
                       e-mail: wws47 at cornell.edu

  Miller Research Group
     Department of Chemistry
         University of Utah
             315 S 1400 E Henry Eyring Building
                  Salt Lake City, UT 84112-0850
                       e-mail: shumwl at chem.utah.edu
webpage: http://www.chem.utah.edu/faculty/miller/millergroup/shum.html

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