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?

Siddheshwar Chopra
sidhusai@gmail.com


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 ]           Sun Mar 30 '14 5:46pm
[ Reply ] [ Edit ] [ Delete ]           This message read 452 times