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Problems with Input Structures?

Thomas Patko
tpatko@gmail.com

I have been trying to run some very simple structures to ensure that NBO is installed properly for my Firefly program (and to get familiar with using it).  Trying to use acetaldehyde and DMSO as simple test cases I seem to be getting some errors that state that I have molecules too close together.

**** THERE ARE ATOMS LESS THAN   0.100 APART, QUITTING... ****

I get this error whether submitted in MOPAC Z-Matrix (that I typically use) or even if I convert these Z-Matrix to cartesians.  A sample such input file is below.  What am I doing wrong here?

$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=B3LYP
      ICHARG=0 MULT=1 COORD=ZMTMPC $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$system mwords=35 timlim=1000000 kdiag=0 nojac=1 $end
$p2p p2p=1 dlb=1 $end
$scf dirscf=.t. $end
$statpt nstep=128 method=gdiis flags=0 noreg=5 $end
$zmat dlc=1 auto=1 $end
$nbo PRINT=3 PLOT FILE=/Users/tpatko/Research/pcgamess/acetaldehyde $end
$DATA
acetaldehyde
C1 1
C 0.0000000 0 0.0000000 0 0.0000000 0 0 0 0
C 1.5137338 1 0.0000000 0 0.0000000 0 1 0 0
O 1.2088252 1 123.62162 1 0.0000000 0 2 1 0
H 1.1144673 1 116.96683 1 -179.99725 1 2 1 3
H 1.1139877 1 111.01484 1 -0.0619298 1 1 2 3
H 1.1137760 1 110.01446 1 119.89591 1 1 2 3
H 1.1137797 1 110.01305 1 -120.02498 1 1 2 3
$END

Thanks,

Thomas

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