[molpro-user] Reference coefficients in the MRCI calculation
Baoshan Wang
wangb at chem.whu.edu.cn
Thu Aug 17 08:10:52 BST 2006
Hello,
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
RESULTS FOR STATE 1.1
=====================
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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