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Re: GU: learning GAMESS source
Dear Friends,
I'm calculating polarizabilities and hyperpolarizabilities using the
GAMESS program. I'm studing PA chains and I started with 5 carbons and
when my chain reach 17 carbons, the program just don't converge. I can't
understand why because I'm not reaching the limit of my conventional
memory or my scratch disk space, I mean, I look for the used memory
and the program is always using 17% or less of my physical memory (I have
32 Mbytes) and the scratch disk usage is less than 2%.
So, I just have 2 ideas:
First: the CPU isn't enough to carry those calculations.
Second: my input is wrong.
My input is the following
$CONTRL SCFTYP=RHF RUNTYP=TDHF COORD=UNIQUE NZVAR=0
EXETYP=RUN MULT=1 ICHARG=-1 ITOL=30 ICUT=20
MAXIT=40 NOSYM=0 INTTYP=HONDO
$END
$SYSTEM TIMLIM=90000000
MEMORY=5000000
$END
$BASIS GBASIS=N31 NGAUSS=6
$END
$DATA
test hf sto-3g basis
C1
c 6.0 0.000000 0.053009 0.000000
c 6.0 -1.237396 0.695166 0.000000
c 6.0 1.237373 0.695211 0.000000
c 6.0 -2.417930 -0.009596 0.000000
c 6.0 2.417933 -0.009508 0.000000
c 6.0 -3.708911 0.567506 0.000000
c 6.0 3.708892 0.567642 0.000000
c 6.0 -4.836238 -0.190735 0.000000
c 6.0 4.836247 -0.190557 0.000000
c 6.0 -6.171887 0.327324 0.000000
c 6.0 6.171877 0.327550 0.000000
c 6.0 -7.255401 -0.470403 0.000000
c 6.0 7.255420 -0.470137 0.000000
c 6.0 -8.626360 0.005468 0.000000
c 6.0 8.626361 0.005785 0.000000
c 6.0 -9.677264 -0.811331 0.000000
c 6.0 9.677296 -0.810976 0.000000
h 1.0 -0.000098 -1.024991 0.000000
h 1.0 1.264426 1.768270 0.000000
h 1.0 -1.264489 1.768224 0.000000
h 1.0 2.363797 -1.086048 0.000000
h 1.0 -2.363755 -1.086134 0.000000
h 1.0 3.787317 1.638574 0.000000
h 1.0 -3.787375 1.638435 0.000000
h 1.0 4.734173 -1.263412 0.000000
h 1.0 -4.734125 -1.263586 0.000000
h 1.0 6.293158 1.395083 0.000000
h 1.0 -6.293207 1.394852 0.000000
h 1.0 7.119543 -1.538934 0.000000
h 1.0 -7.119484 -1.539195 0.000000
h 1.0 8.772831 1.070356 0.000000
h 1.0 -8.772869 1.070034 0.000000
h 1.0 9.568401 -1.879743 0.000000
h 1.0 -9.568330 -1.880094 0.000000
h 1.0 10.680737 -0.434902 0.000000
h 1.0 -10.680719 -0.435294 0.000000
$END
$SCF NPUNCH=1 EXTRAP=.T. DAMP=.T. NCONV=5
DIRSCF=.T. ETHRSH=10.0
$END
$GUESS GUESS=HUCKEL
$END
$TDHF NFREQ=1 FREQ(1)=0.0
$END
! $FFCALC EFIELD=0.0034 ONEFLD=.T. EONE=0.0034
! $END
Can you give me any hint?
Thanks in advance,
Demetrio FIlho
dasf@df.ufpe.br