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

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

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
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>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

Wed Apr 2 '14 9:28am

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