add an extra diffuse basis set

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: 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