From owner-chemistry@ccl.net Wed Jan 18 05:41:00 2012 From: "Vera Cathrine vera.cathrine a yahoo.com" To: CCL Subject: CCL: G09: CASSCF warning Message-Id: <-46157-120118053926-26905-FW+Ji33PbD/AVhBPuWJjvg]-[server.ccl.net> X-Original-From: "Vera Cathrine" Date: Wed, 18 Jan 2012 05:39:25 -0500 Sent to CCL by: "Vera Cathrine" [vera.cathrine^_^yahoo.com] Dear All, I am running a CASSCF calculations. G09 issues a warning regarding the large rotation of orbitals as shown in the following. I already know that this warning signify that the orbitals are not good starting orbitals which indicates that there could be problems. However if this occurs only at the first steps of the wave-function optimization and the energy converges smoothly it seems that this warning is not fatal. However, I dont know how these warnings can help me to find the correct orbitals or how to fix the warning at all? Any general guide is greatly appreciated. Best regards, Vera WARNING! : large rotation I J = 48 38 Step scaled by 9.8286815811546094E-002 ITN= 1 MaxIt= 64 E= -637.5621751557 DE=-6.38D+02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 49 48 Step scaled by 0.1039006628670738 ITN= 2 MaxIt= 64 E= -637.5029804099 DE= 5.92D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 49 35 Step scaled by 0.1427849527680300 ITN= 3 MaxIt= 64 E= -637.4932393622 DE= 9.74D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -637.4865343884 DE= 6.70D-03 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 49 48 Step scaled by 0.7380582824594381 ITN= 5 MaxIt= 64 E= -637.4176733760 DE= 6.89D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 48 35 Step scaled by 0.2877574555342823 ITN= 6 MaxIt= 64 E= -637.3770255363 DE= 4.06D-02 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -637.3086594950 DE= 6.84D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 53 50 Step scaled by 0.4846317462914080 ITN= 8 MaxIt= 64 E= -637.3137340085 DE=-5.07D-03 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 53 50 Step scaled by 0.5107805781250911 ITN= 9 MaxIt= 64 E= -637.2887888967 DE= 2.49D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 48 23 Step scaled by 0.3154420167117161 ITN= 10 MaxIt= 64 E= -637.2275618744 DE= 6.12D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 48 23 Step scaled by 0.8747886194178708 ITN= 11 MaxIt= 64 E= -637.2166647016 DE= 1.09D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 54 50 Step scaled by 0.8117438649098225 ITN= 12 MaxIt= 64 E= -637.2032627261 DE= 1.34D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 54 50 Step scaled by 4.5686553052688081E-002 ITN= 13 MaxIt= 64 E= -637.1542499631 DE= 4.90D-02 Acc= 1.00D-08 Lan= 0