How to define different basis sets for same type of atoms
Clicked A Few Times
10:43:23 AM PST - Tue, Nov 16th 2010
Dear all:

I am new NWChem user and I apologize for posting this problem in other section previously. I am having a trouble of defining different basis sets for same type of atoms. I have big polythiophene molecule and a part of coordinates of the system is:

geometry
C1 -1.092795 -2.439456 -0.006942
C2 -2.096037 -1.498379 -0.005348
C3 -1.561937 -0.175328 -0.004164
C4 -0.178771 -0.104081 -0.004930
end
basis
C1 library 3-21G*
C2 library 3-21G*
C3 library 6-31++G**
C4 library 6-31++G**
end

When I tried with above, I got error like  :Application 4023026 exit codes: 134
Application 4023026 resources: utime 0, stime 0

Could you please suggest me whether above definition of basis set is correct? Thank you very much in advance for your suggestion:

Ram

  • Guest -
5:15:54 PM PST - Thu, Nov 18th 2010
Hi Ram,

In your basis set block use the following

basis
C1 library C 3-21G*
C2 library C 3-21G*
C3 library C 6-31++G**
C4 library C 6-31++G**
end

Best
-Niri

Clicked A Few Times
2:52:34 PM PST - Fri, Nov 19th 2010
Hi Niri,

Thank you very much for your valuable suggestion

best
Ram

Clicked A Few Times
8:59:22 AM PST - Sun, Nov 21st 2010
Hi Niri:

I defined the basis set block according to your suggestion. But the job quits indicating there is the error in basis set. Is there any other ways to define it?

Thank you very much

best
ram


Forum >> NWChem's corner >> General Topics