add an extra diffuse basis set


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Posted by Jing Ding on June 23, 2010 at 04:55:17:

Dear all,

I wonder if anyone can give me some advice on how to deal with the contraction matrix of the basis set.

I wanna add two diffuse s functions to the following dunning set with exponents as 0.03 and 0.01.

Thanks a lot.
Jing Ding
University of Pittsburgh


/////////////////////////
basis set
H.cc-pvtz.dunning.5s2p.3s2p. / inline
1. 1
*S-type functions
5 3
33.87000000
5.09500000
1.15900000
0.32580000
0.10270000
0.00606800 0.00000000 0.00000000
0.04530800 0.00000000 0.00000000
0.20282200 0.00000000 0.00000000
0.50390300 1.00000000 0.00000000
0.38342100 0.00000000 1.00000000
*P-type functions
2 2
1.40700000
0.38800000
1.00000000 0.00000000
0.00000000 1.00000000
H 0.00000000 1.645045225 1.132564974
end of basis



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