| 9:11:47 AM PST - Tue, Nov 16th 2010 |
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How to define different basis sets for same type of atoms
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Dear all:
I am new NWChem user and I apologize for posting this problem in ECCE error 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 advise me if above definition of basis set is correct? Thank you very much in advance for your suggestion:
Ram
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