[molpro-user] Reference coefficients in the MRCI calculation

Baoshan Wang wangb at chem.whu.edu.cn
Thu Aug 17 08:10:52 BST 2006


I am confused by the output of the following MRCI calculation using Molpro2006.1.


 Reference coefficients greater than 0.0500000
 22222222222222//00           0.9055778
 22222222222220//20          -0.1324358
 222222222222/\///\           0.0546697
 22222222222202//02          -0.0541292


 Coefficient of reference function:   C(0) = 0.92465926

 Energy contributions of configuration classes

 Class           Norm          ECORR1        ECORR2
 Internals    0.00137004   -0.00147849   -0.00203154
 Singles      0.04111697   -0.13050896   -0.13461256
 Pairs        0.12711080   -0.52304109   -0.51838462
 Total        1.16959782   -0.65502855   -0.65502872

What are the  "Reference coefficients"? What is the  "Coefficient of reference function"?

I have not found any clue in the manual. I suppose it refers to the HF reference wavefunction, and the term "Reference coefficients" means the contribution of the HF determinant (e.g,  22222222222222//00 in the above output), i.e., the square of the "coefficient of the reference function", that is, C(_HF)^2. Am I right? But clearly the results are not right!

Thank you for your help!

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