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Re^3: reading a line

Alex Granovsky
gran@classic.chem.msu.su


Dear Masoud,

you do not need to change OS as Firefly works equally well
both under Linux and Windows. In addition, there are no any known
problems with end of line symbols. As to your question, the input
file for Firefly should not contain lines longer than 80 symbols.
If there are lines longer than 80 characters, thy will not be
scanned past 80th symbol. This is not a bug but rather by design.
One need to split long lines to span several rows in the input.

Regards,
Alex Granovsky




On Wed Dec 15 '10 10:49am, Masoud Nahali wrote
----------------------------------------------
>Dear Solntsev

>Thanks, I am also a linux and NBO user. Particularly, I enjoy the joint Firefly/NBO and its good efficiency.
>But, I think that changing the operating system for reading a line (end-of-line) is not a good idea.

>Best Wishes

>-----------------

>Masoud Nahali
>PhD Student of Physical Chemistry
>Sharif University of Technology
>
>
>On Wed Dec 15 '10 3:07am, Solntsev Pasha wrote
>----------------------------------------------
>>Dear Masoud Nahali.

>>I was PhD student and also used Windows. I used to use  WinGAMESS (US) to play around but i always had problems with end-of-line and so on. Then i have started to use GNU/Linux. And now my life has changed. Believe, Linux it is really  freedom, freedom to do everything. It is especially robust tool in the scientific world. So, save you money (you can buy license for NBO, for example) and enjoy your research. Good luck.
>>
>>
>>Best,
>>PS
>>
>>
>>
>>
>>
>>
>>On Wed Dec 15 '10 0:08am, Masoud Nahali wrote
>>---------------------------------------------
>>>Dear Firefly Users

>>>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

>>>-----------------

>>>Masoud Nahali
>>>PhD Student of Physical Chemistry
>>>Sharif University of Technology
>>>
>>>
>>>
>>>
>>>


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