Subject: CASSCF-right energy

From: "Nguyen N. Anh" <[email-masked]>
Date: Sat, 31 Jul 1999 12:28:01 -0400

Dear cclers,

I'm doing CASSCF calculations with G94 and getting the following lines:

-------------
2ND ORD PT ENERGY     CV    0.000000   CU    0.000000   UV   -0.000186
 TOTAL                       0.499662
 ITN=  1 MaxIt=999 E=      0.4998474810 DE= 5.00D-01 Acc= 1.00D-05
 ITN=  2 MaxIt=999 E=      0.4660556090 DE=-3.38D-02 Acc= 1.00D-05
 ITN=  3 MaxIt=999 E=      0.4999700399 DE= 3.39D-02 Acc= 1.00D-05
 ITN=  4 MaxIt=999 E=      0.4996883687 DE=-2.82D-04 Acc= 1.00D-05
 ITN=  5 MaxIt=999 E=      0.4996964720 DE= 8.10D-06 Acc= 1.00D-05
 ... DO AN EXTRA-ITERATION FOR FINAL PRINTING
 FINAL EIGENVALUES AND EIGENVECTORS
 VECTOR EIGENVALUES     CORRESPONDING EIGENVECTOR

     1    -1.3618045     -0.43997634E-02      0.99633020
        -0.85479675E-01
 MCSCF converged.
-----------------------

G94 returns 2 energies: one after each iteration (0.4996964720 in this case),
and the other is written with CI coefficients (-1.3618045 in this case).
Normally these 2 energies must be the same, but it is not the case in this job.

I want to know which one is the right energy. Why is a such discrepancy?

Thank you very much

-- 
Nguyen Nam Anh   Quebec, Canada
E-mail: [email-masked]
WWW: http://promethium.chm.ulaval.ca/~anh/