From owner-chemistry@ccl.net Thu Aug 5 08:40:00 2010 From: "bibek salam bibeksalam+*+gmail.com" To: CCL Subject: CCL: convergance problem Message-Id: <-42448-100804112300-21927-biu6mXxyruqyiyLnuwqQDw * server.ccl.net> X-Original-From: "bibek salam" Date: Wed, 4 Aug 2010 11:22:59 -0400 Sent to CCL by: "bibek salam" [bibeksalam,gmail.com] my input file is chk=PMt6_OCT_3.chk %mem=11MW %nproc=1 # opt ub3lyp/lanl2dz geom=connectivity pop=regular Title Card Required 0 3 Pt 2.106939 -0.058575 -0.247726 Pt 0.299835 0.009937 -2.088564 Pt -1.546096 -0.001047 -0.257434 Pt 0.279741 -0.107867 1.562981 Pt 0.237820 -1.864324 -0.327019 Pt 0.303565 1.786939 -0.217402 1 2 1.0 4 1.0 5 1.0 6 1.0 2 3 1.0 5 1.0 6 1.0 3 4 1.0 5 1.0 6 1.0 4 5 1.0 6 1.0 5 6 my output file gives this typpe of message and then convergance failure: Defaulting to unpruned grid for atomic number 78. EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 5 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Matrix for removal 1 Erem= -646.833273673952 Crem= 0.000D+00 Matrix for removal 1 Erem= -655.414391397770 Crem= 0.000D+00 Matrix for removal 2 Erem= -713.706362159628 Crem= 0.000D+00 Matrix for removal 1 Erem= -714.107733589411 Crem= 0.000D+00 Matrix for removal 2 Erem= -714.155879605164 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 2 Erem= -714.737559208254 Crem= 0.000D+00 please help me