Siddheshwar Chopra
sidhusai@gmail.com
Regards,
On Tue Dec 11 '12 10:48pm, Solntsev Pasha wrote
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>Dear Siddheshwar.
>Before you start do real job, i would suggest you to play around with water molecule to understand how everything works.
>Incomplete manual will be very helpful for you http://classic.chem.msu.su/gran/gamess/Firefly_input_rev002.pdfhttp://classic.chem.msu.su/gran/gamess/Firefly_input_rev002.pdf
>Also, you will find a lot of information in the section "Manuals". Even more, you can do a search withing the forum and documentation.
>If you have a specific problem fill free to ask. People are ready to help you. But please, check input files examples, read manual and play around with very simple system first.
>
>
>God luck,
>Pavel.
>
>
>On Tue Dec 11 '12 11:00am, Siddheshwar Chopra wrote
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>>>Dear sir,
>>Could you please mention the complete line of the code for getting output data for all the temps. You just mentioned below??
>>Thnks in advance...
>>On Mon Dec 10 '12 7:10pm, Solntsev Pasha wrote
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>>>Dear Siddheshwar.
>>>Check TEMP in $FORCE.
>>>TEMP = an array of up to ten temperatures at which the
>>> thermochemistry should be printed out. The
>>> default is a single temperature, 298.15 K. To
>>> use absolute zero, input 0.001 degrees.
>>>TEMP(1)=0.001,100,200,300,400
>>>for properties at 0K, 100K, 200K, 300K, 400K.
>>>Hope this help.
>>>Pavel.
>>>
>>>
>>>On Mon Dec 10 '12 4:56pm, Siddheshwar Chopra wrote
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>>>>Dear sir,
>>>>I wish to know is it possible to have all the thermochemical properties calculated for a specific range of temperatures in firefly??? If yes how to do it? I have used gabedit but unsure about reading itsb output. Please help..