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** Expensive Hessian Calculation **
Owen Williams

owenm.williams@gmail.com

Dear Firefly Users,I am working on a rather large organometallic molecule (94 atoms, two Rh centers) and am having trouble removing imaginary frequencies from the Hessian calculation. The original optimization input is shown below and results in four imaginary frequencies. Tightening the convergence criteria to 0.00001 resulted in a Hessian with three imaginary frequencies. Do I need to continue to tighten the convergence criteria and if so, what value for OPTTOL would ensure no imaginary frequencies? I only ask because the Hessian is so expensive (~7 days) and I would rather only calculate it once (more).

$CONTRL SCFTYP=UHF RUNTYP=HESSIAN D5=.TRUE. ECP=read $END

$CONTRL MAXIT=480 ICHARG=+2 MULT=1 DFTTYP=PW91 $END

$CONTRL INTTYP=HONDO ICUT=11 ITOL=30 $END

$SYSTEM TIMLIM=10000 MEMORY=100000000 AOINTS=DIST $END

$STATPT HSSEND=.T. NSTEP=200 OPTTOL=0.0001 $END

$SCF DIRSCF=.T. FDIFF=.F. NCONV=8 DIIS=.T. $END

$P2P P2P=.T. DLB=.T. MXBUF=2048 $END

$INTGRL PACKAO=.T. $END

$GUGEM PACK2=.T. LCHAIN=0 $END

$SMP call64=.T. $END

$GUESS GUESS=MOREAD NORB=1054 $END

Thank you for all your help,

-Owen Williams

Tue Jun 10 '14 7:17pm

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