v1.2.2 ! 6-31G** EMSL Basis Set Exchange Library 11/16/15 10:29 AM ! Elements References ! -------- ---------- ! H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, ! Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. ! Pople, J. Chem. Phys. 62, 2921 (1975). ! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, ! D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) ! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. ! 109, 1223 (1998) ! Note: He and Ne are unpublished basis sets taken from the Gaussian ! program ! ! Elements References ! -------- ---------- ! H,Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973). ! Na - Ar : M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. ! DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982). ! K - Zn: V.A. Rassolov, J.A. Pople, M.A. Ratner, and T.L. Windus ! J. Chem. Phys. 109, 1223 (1998) ! Note: He and Ne are unpublished basis sets taken from Gaussian. ! basis={ ! ! HYDROGEN (4s,1p) -> [2s,1p] ! HYDROGEN (1p) s, H , 18.7311370, 2.8253937, 0.6401217, 0.1612778 c, 1.3, 0.03349460, 0.23472695, 0.81375733 c, 4.4, 1 p, H , 1.100000 c, 1.1, 1 ! CARBON (10s,4p,1d) -> [3s,2p,1d] ! CARBON (1d) s, C , 3047.5249000, 457.3695100, 103.9486900, 29.2101550, 9.2866630, 3.1639270, 7.8682724, 1.8812885, 0.5442493, 0.1687144 c, 1.6, 0.0018347, 0.0140373, 0.0688426, 0.2321844, 0.4679413, 0.3623120 c, 7.9, -0.1193324, -0.1608542, 1.1434564 c, 10.10, 1.0000000 p, C , 7.8682724, 1.8812885, 0.5442493, 0.1687144 c, 1.3, 0.0689991, 0.3164240, 0.7443083 c, 4.4, 1.0000000 d, C , 0.800000 c, 1.1, 1 }