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Re^3: state-averaged restricted active space SCF

Michal Krompiec
michal.krompiec@merckgroup.com

Thanks to excellent (as always) advice from Alex, I managed to run this calculation.
The "cryptic" error message shown before means that the memory requirements of this job would overflow 32-bit integers. The trick was to switch to a less memory-demanding implementation (GAMESS-US style):
$TRANS DIRTRF=.T. $END
But the job still didn't fit in the memory. So I changed the basis set to cc-pVDZ and reduced the number of threads from 28 to 18 (thereby increasing available memory per thread). This is the final input file for a 4-state-averaged MCSCF with 8 electrons in 29 orbitals and single excitations only (corresponding to step B in the Truhlar paper):

$smp np=18 smppar=.t. $END
$contrl icut=12
SCFTYP=MCSCF  RUNTYP=ENERGY MAXIT=600
COORD=UNIQUE D5=.TRUE.
UNITS=ANGS   wide=.t. $END
$DFTD versn=4 $END
$SYSTEM MASMEM=200 MWORDS=400
TIMLIM=60000  aoints=dist $END
$BASIS EXTFIL=.t. GBASIS=cc-pvdz $END
$SCF SOSCF=.f. DIIS=.t. DIRSCF=.t. MAXDII=600 NPUNCH=2
FDIFF=.f. NCONV=7 $END
$TRANS DIRTRF=.T. $END
$ciinp castrf=.t. $end
$INTGRL QFMM=.f. SCHWRZ=.TRUE. $END
$DRT group=C1  fors=.f. foci=.f.
soci=.f. iexcit=1 nmcc=200 ndoc=4 nval=25
next=0 naos=0 nbos=0 nalp=0 $END
$GUGDIA nstate=4
$END
$GUGDM2 wstate(1)=0.25,0.25,0.25,0.25 $end
$GUGEM CUTOFF=1.0D-20 dirci=.f. pack2=.t. $END
$GUGDIA CVGTOL=1.0D-7 mxxpan=40 $END
$GUGDM2 CUTOFF=1.0D-15 $END
$MCSCF cistep=guga ACURCY=1D-7 ENGTOL=1.0D-12
FORS=.f. $END
$guess guess=moread norb=.. $END

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