PC GAMESS/Firefly-related discussion club

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Alex Granovsky
gran@classic.chem.msu.su

my guess is that you are using old PC GAMESS version
that does not check for input errors in $TDFH group.

Instead of

 $TDHF NFRAQ=2  FREQ=0.0, 0.09 $END

correct syntax is:

 $TDHF NFREQ=2  FREQ(1)=0.0,0.09 $END

Hope this helps.

Regards,
Alex Granovsky


On Sat Apr 18 '09 11:50am, Maria wrote
--------------------------------------
>I write:
>$CONTRL UNITS=ANGS COORD=CART RUNTYP=TDHF SCFTYP=RHF ICHARG= 0 MULT= 1 $END
>$GUESS GUESS= HUCKEL  $END
>$BASIS GBASIS=STO NGAUSS=3 $END
>$TDHF NFRAQ=2  FREQ=0.0, 0.09 $END
>$DATA
>Untitled-1
>C1
>......
>$END
>The program works normally; any mistakes during work do not arise. However in case of molecule of water only the static polarizability is written in the out file, and in case of lipid molecule polarizability does not register absolutely.
>What can be a reason?
>Thank you in advance.
>Maria.
>