From chemistry-request -x- at -x- server.ccl.net Sat Jul 31 12:56:13 1999 Received: from cerberus.ulaval.ca (cerberus.ulaval.ca [132.203.250.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA30953 for ; Sat, 31 Jul 1999 12:56:12 -0400 Received: from fluor.chm.ulaval.ca (fluor.chm.ulaval.ca [132.203.70.9]) by cerberus.ulaval.ca (8.8.7/8.7.3) with ESMTP id NAA15013 for ; Sat, 31 Jul 1999 13:00:50 -0400 (EDT) Received: (from anh ^%at%^ localhost) by fluor.chm.ulaval.ca (8.6.12/8.6.12) id MAA29842 for chemistry ^%at%^ ccl.net; Sat, 31 Jul 1999 12:28:05 -0400 From: "Nguyen N. Anh" Message-Id: <9907311228.ZM29840&$at$&fluor.chm.ulaval.ca> Date: Sat, 31 Jul 1999 12:28:01 -0400 X-Mailer: Z-Mail (3.2.1 6apr95 MediaMail) To: chemistry*- at -*ccl.net Subject: CASSCF-right energy Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii 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: anh %-% at %-% chm.ulaval.ca WWW: http://promethium.chm.ulaval.ca/~anh/