Study of the dependence of spin-orbit matrix elements on AO basis set composition for inner and valence shells: Results for the multiplet splitting of X 3Σ− and C 3Π of SO and X 2Π in SO+

This publication has 31 references indexed in Scilit:

• AB initio calculation of the zero-field splittings of the X3Σg− and B3Πg,i states of the S2 molecule
  Chemical Physics, 1982
• Theoretical study of the spin-orbit coupling constants of the c(2p)3Πu, d(3p)3Πu, k(4p)3Πu, i(3d)3Πg, r(4d)3Πg, j(3d)3Δg, and (4f)3Δu states of H2
  The Journal of Chemical Physics, 1982
• Investigation of electron correlation on the theoretical prediction of zero-field splittings of 2Π molecular states
  Chemical Physics Letters, 1982
• Ab initioCI calculation of O₂⁺predissociation phenomena induced by a spin-orbit coupling mechanism
  Molecular Physics, 1982
• Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques
  Molecular Physics, 1978
• A b i n i t i o study of perturbations between the X 1Σ+g and b 3Σ−g states of the C2 molecule
  The Journal of Chemical Physics, 1977
• Energy extrapolation in CI calculations
  Theoretical Chemistry Accounts, 1975
• Ab initio evaluation of the fine structure of the oxygen molecule
  The Journal of Chemical Physics, 1974
• Individualized configuration selection in CI calculations with subsequent energy extrapolation
  Theoretical Chemistry Accounts, 1974
• Comparison of cartesian and lobe function Gaussian basis sets
  Theoretical Chemistry Accounts, 1970