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