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

William W. Shum shumwl at chem.utah.edu
Thu Apr 8 15:06:21 BST 2010

Dear Molpro Users,

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.

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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