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Probably bug?

Solntsev Pasha
solntsev@univ.kiev.ua


Dear Alex. I used some example of the acetone molecule (see input file  below). Everything looks ok but i found confused for me only this part

# text below inserted from output file

         TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS

      ATOM         MULL.POP.                    LOW.POP.



         TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS

      ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE

   1 H             0.825576                     0.888624

   1 H             0.825576    0.174424         0.888624    0.111376

   2 H             0.825576                     0.888624

   2 H             0.825576    0.174424         0.888624    0.111376

   3 H             0.843426                     0.893990

   3 H             0.843426    0.156574         0.893990    0.106010

   4 H             0.843426                     0.893990

   4 H             0.843426    0.156574         0.893990    0.106010

   5 H             0.843426                     0.893990

   5 H             0.843426    0.156574         0.893990    0.106010

   6 H             0.843426                     0.893990

   6 H             0.843426    0.156574         0.893990    0.106010

   7 C             6.513461                     6.229898

   7 C             6.513461   -0.513461         6.229898   -0.229898

   8 C             6.513461                     6.229898

   8 C             6.513461   -0.513461         6.229898   -0.229898

   9 C             5.663012                     5.995672

   9 C             5.663012    0.336988         5.995672    0.004328

  10 O             8.285212                     8.191325

  10 O             8.285212   -0.285212         8.191325   -0.191325




MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS):

          IELM   =********    IEMW   =********    IDENSA =********    IDENSB =********    LAST   =********

# end

About last part. I understand, this problem related to fortran I/O library, but even in case very small and very large numbers this problem could be very ease solved.


! Input file for Firefly
$SYSTEM MWORDS=20 $END
$CONTRL RUNTYP=Energy nprint=3 $END
$CONTRL SCFTYP=RHF $END
$CONTRL  DFTTYP=B3LYP1 $END
$CONTRL ICHARG=0  MULT=1 $END
$BASIS GBASIS=N311 NGAUSS=6 $END
$BASIS NDFUNC=1 NPFUNC=1 $END
$BASIS DIFFSP=.TRUE. DIFFS=.TRUE. $END
$SCF DIRSCF=.TRUE. FDIFF=.TRUE. nconv=6 $END
$DATA
Acetone SP 6-311++G(d,p)
Cnv 2

H  1.000000 2.143145 0.000000 0.000000
H  1.000000 1.337869 0.879452 -1.347543
C  6.000000 1.291493 0.000000 -0.697413
C  6.000000 0.000000 0.000000 0.102447
O  8.000000 0.000000 0.000000 1.311584
$END

Best wishes, PS



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