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Veinardi Suendo
vsuendo@chem.itb.ac.id

I got an error message during GUGA CI calculation:

 THE WAVEFUNCTION CONTAINS-889688496The instruction at 0x00547b1e referenced memory at 0x30e82afc.
The memory could not be written.

Is it a bug or maybe I made mistake in the input commands? My input commands are:

!   File created by MacMolPlt 7.2
$CONTRL SCFTYP=RHF RUNTYP=ENERGY CITYP=GUGA INTTYP=HONDO
 EXETYP=CHECK MAXIT=50 MULT=1 ICUT=11 ITOL=30
 FSTINT=.TRUE. GENCON=.TRUE. $END
$SYSTEM TIMLIM=525600 MEMORY=4000000 KDIAG=0 NOJAC=100
 FASTF=.TRUE. $END
$P2P p2p=.t. dlb=.t. xdlb=.t. mxbuf=2048 $END
$SMP Call64=.t. httpar=.t. httalt=.t. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 DIFFSP=.TRUE. DIFFS=.TRUE. $END
$GUESS GUESS=MOREAD NORB=25 KDIAG=-2 PRTMO=.TRUE. $END
$SCF DIRSCF=.TRUE. FDIFF=.FALSE. NCONV=6
 EXTRAP=.TRUE. DAMP=.TRUE. SHIFT=.TRUE. RSTRCT=.TRUE.
 DIIS=.TRUE. SOSCF=.FALSE. $END
$CIDRT GROUP=C1 FORS=.FALSE. FOCI=.TRUE. SOCI=.FALSE. NFZC=7
 NDOC=18 NVAL=6 $END
$TRANS MPTRAN=2 DIRTRF=.TRUE. AOINTS=DIST ALTPAR=.TRUE. MODE=112 $END
$CIINP CASTRF=.TRUE. $END
$GUGEM PACK2=.TRUE. $END
$DATA
Phenol 6-31++G(d) GUGA
C1
C     6.0    -5.15420     0.69284     0.00000
C     6.0    -5.14472    -0.69619     0.00000
C     6.0    -3.94883    -1.39409     0.00000
...

I do hope it is not a bug, because we are running some other calculations right now. Please give us some advices, if we made mistakes in our input file. Thank you very much in advance.

Best regards,

Veinardi

This message contains the 17 kb attachment [ input_GUGA_phenol.zip ] GUGA CI input file