Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



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

Alexei Popov
alexei.a.popov@gmail.com


Then you should include the following line:

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

at the beginning of your input file

Regards,
Alexei



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??

>Regards,
>
>
>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..

>>>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

>>>>>


[ Previous ] [ Next ] [ Index ]           Wed Apr 2 '14 9:23pm
[ Reply ] [ Edit ] [ Delete ]           This message read 372 times