From owner-chemistry $#at#$ ccl.net Sun Oct 16 03:19:01 2011 From: "Ol Ga eurisco1^^pochta.ru" To: CCL Subject: CCL:G: problem with IRC on G09 Message-Id: <-45648-111015174427-27193-Pw2N6q4E+lZQRme0ftyf7w[A]server.ccl.net> X-Original-From: "Ol Ga" Date: Sat, 15 Oct 2011 17:44:24 -0400 Sent to CCL by: "Ol Ga" [eurisco1===pochta.ru] Dear Sir/Madam, I tried to preforme IRC calculations with energy calculation by CASSCF method by means G09 A and B suite of programms. I have tried (sure after hessian calculation): irc(forward,rcfc,DVV,maxcycle=100,stepsize=30,maxpoints=50) irc(forward,rcfc,Euler,maxcycle=100,stepsize=30,maxpoints=50) irc(forward,rcfc,EulerPC,maxcycle=100,stepsize=30,maxpoints=50) irc(forward,rcfc,GradientOnly,maxcycle=100,stepsize=30,maxpoints=50) irc(forward,rcfc,LQA,maxcycle=100,stepsize=30,maxpoints=50) The error message is clear "GetSCM: Allocation for REFSC failed: Core=1015201808 Need=37033585213 GauSpace=1015201808 MaxMem=1966080000 Avail=1966080000." The same calculation passed on G03 D very smoothly. I would ask you please to suggest how to performe such calculation on G09? I don't see now what was missed. Sincerely, Ol Ga PS: Several lines before and with error message are below Number of configurations 157080 SME calculated on fly RWF file will be 16 Words long Len28= 16 LenMCI= 30. Enter MCSCF program. NO. OF ORBITALS =108 NO. OF CORE-ORBITALS = 10 NO. OF VALENCE-ORBITALS = 16 NO. OF VIRTUAL-ORBITALS = 82 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-05 Memory needed for Incore Integrals: 49823586 Memory needed for direct integral evaluation: 23324976 Integrals KEPT IN MEMORY IBUJAK length= 9169761 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic GetSCM: Allocation for REFSC failed: Core=1015201808 Need=37033585213 GauSpace=1015201808 MaxMem=1966080000 Avail=1966080000. Error termination via Lnk1e in /gpfs/CLUSTERUSERS/neilparker2/soft/g09/l510.exe at Fri Sep 9 08:31:26 2011. Job cpu time: 0 days 0 hours 2 minutes 5.7 seconds. File lengths (MBytes): RWF= 153 Int= 0 D2E= 0 Chk= 77 Scr= 1