Dear cclers,
I'm doing CASSCF calculations with G94 and getting the following lines:
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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: anh ^at^ chm.ulaval.ca
WWW: http://promethium.chm.ulaval.ca/~anh/