Removal of core orbitals in ‘valence orbital only’ calculations
暂无分享,去创建一个
[1] G. Segal,et al. Approximate Self‐Consistent Molecular Orbital Theory. IV. Calculations on Molecules Including the Elements Sodium through Chlorine , 1967 .
[2] J. C. Slater. Atomic Shielding Constants , 1930 .
[3] J. Bearden,et al. Atomic energy levels , 1965 .
[4] A. Dalgarno,et al. Pseudo-potential calculation of atomic interactions , 1970 .
[5] R. Hoffmann. An Extended Hückel Theory. I. Hydrocarbons , 1963 .
[6] R. Manne. An approximate MO-LCAO-SCF method including overlap , 1966 .
[7] R. S. Mulliken. Quelques aspects de la théorie des orbitales moléculaires , 1949 .
[8] Peter G. Lykos,et al. On the Pi‐Electron Approximation and Its Possible Refinement , 1956 .
[9] K. Siegbahn. ESCA applied to free molecules , 1969 .
[10] Leonard Kleinman,et al. New Method for Calculating Wave Functions in Crystals and Molecules , 1959 .
[11] B. Ransil. Studies in Molecular Structure. I. Scope and Summary of the Diatomic Molecule Program , 1960 .
[12] P. Löwdin. Studies in perturbation theory . II. Generalization of the Brillouin-Wigner formalism III. Solution of the Schrödinger equation under a variation of a parameter , 1964 .
[13] B. Ransil. Studies in Molecular Structure. II. LCAO-MO-SCF Wave Functions for Selected First-Row Diatomic Molecules , 1960 .
[14] C. E. Moore. Circular of the Bureau of Standards no. 467 , 1949 .
[15] C. W. Scherr. An SCF LCAO MO Study of N2 , 1955 .
[16] J. Pople,et al. Approximate Self‐Consistent Molecular‐Orbital Theory. V. Intermediate Neglect of Differential Overlap , 1967 .