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Re^9: How to assign different Basis sets to different atoms?

Alexei Popov
alexei.a.popov@gmail.com


Dear Siddheshwar,

have you prepared the files containing basis sets, namely C-631g.bas and H-sto3g.bas? These files should be located in the #libdir folders.

Kind regards,
Alexei Popov



On Wed Apr 2 '14 9:28am, Siddheshwar Chopra wrote
-------------------------------------------------
>Dear Anyone,
>Somebody please help me regarding this. I am unable to use different basis sets for different atoms.. I need to use STO-G for Hydrogens, 631-G for Carbon atoms an say a different one for a metal atom too. Please someone send me a sample input file..

>Regards,

>On Sun Mar 30 '14 5:46pm, Siddheshwar Chopra wrote
>--------------------------------------------------
>>Dear Alex,
>>Thats true. I found the INPUT file in D:\FIREFLY\. But it is a replica of the test.inp file. My question still remains the same, how do I add my own basis sets for different atoms? How to I use .bas files into the program? And what about the GBASIS because it would contain only one basis set? I need to use STO-G for Hydrogens, 631-G for Carbon atoms an say a different one for a metal atom too. Please send me a sample input file..

>>Regards,
>>
>>
>>
>>On Sat Mar 29 '14 11:18pm, Alex Granovsky wrote
>>-----------------------------------------------
>>>Dear Siddheshwar,

>>>I'm assuming D:\FIREFLY\INPUTS\UV\test.inp exists, D:\FIREFLY exists and contains Firefly's binaries and that D:\FIREFLY\INPUTS\UV\output\ folder exists prior to Firefly's execution.

>>>Note "< pre >" and "< /pre >" are just html tags used to
>>>designate a preformatted section of text. If you look on my original
>>>post in browser, there is no any explicit "< pre >" tags.
>>>It seems you have copied a portion of html code "as is" while it was
>>>not intended for that.  

>>>So naturally only the second run works for you. The file "input"
>>>can be found in the Firefly's working directory i.e. in D:\FIREFLY\

>>>Kind regards,
>>>Alex Granovsky

>>>


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