! The Neon Atom Core pVTZ Correlation Consistent Set ! ! Basis Set: (5s5p2d1f)/[4s3p2d1f]/[3s3p2d1f] ! ! Core Potential: L.F. Pacios & P.A. Christiansen, ! J. Chem. Phys. 82, 2664 (1985). ! ! State: 2s(2)2p(6), (1)S ! ! Hartree-Fock Calculations ! Total HF Energy ! -34.63447214 ! ! (HF+1+2) Calculations (J=0) ! Total CI Energy HF Coefficient Spin-orbit Splitting ! -34.88878173 0.98477645 0.0 ! 5 1 4 / !No. primitives, PQN, No. contracted fns (Ne s set) 58.90 -0.0115778 0.0 0.0 0.0 / 11.21 -0.1394542 0.0 0.0 0.0 / 1.737 0.4448398 0.0 0.0 1.0 / 0.6841 0.5098012 0.0 1.0 0.0 / 0.2753 0.1671238 1.0 0.0 0.0 / 5 2 3 / !No. primitives, PQN, No. contracted fns (Ne p set) 55.13 0.0170984 0.0 0.0 / 12.49 0.1073246 0.0 0.0 / 3.691 0.3213050 0.0 0.0 / 1.145 0.4857688 0.0 1.0 / 0.3305 0.3328570 1.0 0.0 / 1 3 1 / !No. primitives, PQN, No. contracted fns (Ne d set) 4.104 1.0 1 3 1 / !No. primitives, PQN, No. contracted fns (Ne d set) 1.157 1.0 1 4 1 / !No. primitives, PQN, No. contracted fns (Ne f set) 2.537 1.0 ! ! The atomic set was obtained by optimizing the (s,p)-exponents in ! Hartree-Fock calculations on the ground, (1)S, state. The fourth s ! contraction is meant for molecular SCF use only. It should ! contribute to a very high energy virtual which should be deleted in ! correlated calculations. The polarization set was obtained by ! optimizing the exponents of two d primitives and one f primitive in ! HF+1+2 calculations on the (1)S(0) state. ! ! ****************************************************** December 2000