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Multi-configuration SCF calculations on LiH

✍ Scribed by N. G. Mukherjee; R. McWeeny

Book ID
104577721
Publisher
John Wiley and Sons
Year
1970
Tongue
English
Weight
494 KB
Volume
4
Category
Article
ISSN
0020-7608

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Two-dimensional fully numerical MC SCF c
Two-dimensional fully numerical MC SCF calculations on H2 and LiH: The dipole moment of LiH
✍ Leif Laaksonen; Dage Sundholm; Pekka PyykkΓΆ πŸ“‚ Article πŸ“… 1984 πŸ› Elsevier Science 🌐 English βš– 215 KB

A multiconfiiurattlon version of the twodimensional\_ fully numerical Hartree-rock method is presented and applied to H, and LiH. In mmbination with CAS SW LCAO results, a dipole moment of 2.310(4) au is obtained for L.W(V = 0, J = 1) (expt 2.3141(2)).