PC GAMESS/Firefly-related discussion club



Learn how to ask questions correctly

Re^2: It is not possible to calculate frequency dependent polarizability.

Maria
ahsgrey@gmail.com

Hi!
Dear Alex Granovsky, thanks for your advice. However the problem was another.
I have written

$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

instead of

$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

and the program began to work.
It looks as if the line $TDHF NFRAQ=2  FREQ=0.0, 0.09 $END was read by the program as the comment.




[ Previous ] [ Next ] [ Index ]           Thu Apr 23 '09 11:45am
[ Reply ] [ Edit ] [ Delete ]           This message read 1096 times