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Masoud Nahali
masoudnahali@gmail.com

Is there any restriction to read a line of an input file by Firefly ?

For instance if one uses the line below :

$CONTRL MAXIT=100 RUNTYP=OPTIMIZE SCFTYP=ROHF DFTTYP=b3pw91 MULT=3 ICHARG=0 COORD=CART $END

the INPUT CARD in the output can not consider the whole of the above line and Firefly reports an error.

the solution is simple; try this :

$CONTRL MAXIT=100 RUNTYP=OPTIMIZE SCFTYP=ROHF
DFTTYP=b3pw91 MULT=3 ICHARG=0 COORD=CART $END

then you will not take an error about reading the CONTRL.

As it is clear, the solution is simple; but I am worry that it may be a bit bug. My operating system, the graphical interface to prepare the input, and the text reader are Win7/64bit, MASK, and WordPad respectively.


Best Wishes

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Masoud Nahali
PhD Student of Physical Chemistry
Sharif University of Technology