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

Siddheshwar Chopra

Dear Sir,
Thanks for your help. It is working now.. I was doing a mistake in preprocessor run.. Now it is fine.


On Wed Apr 2 '14 9:23pm, Alexei Popov wrote
>Then you should include the following line:

>#libdir C:\FIREFLY\BASIS\6-31G\

>at the beginning of your input file

>On Wed Apr 2 '14 8:32pm, Siddheshwar Chopra wrote
>>Dear Sir,
>>Yes I have them ready (on windows C:/FIREFLY/BASIS/6-31G/).. What should I do next??

>>On Wed Apr 2 '14 7:02pm, Alexei Popov wrote
>>>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..


>>>>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..

>>>>>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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