✦ LIBER ✦

The valence-bond scf (VB SCF) method.: Synopsis of theory and test calculation of oh potential energy curve

✍ Scribed by J.H. Van Lenthe; G.G. Balint-Kurti

Publisher: Elsevier Science
Year: 1980
Tongue: English
Weight: 462 KB
Volume: 76
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(80)80623-3

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✦ Synopsis

It IS sho-.vn how the orbltals m a comFleteIy general multwtructure valence-bond wavefunctIon ma) be optunlsed, usmg the generahsed Enlloum theorem. The resulting VB SCF method IS a powerful generahsatlon of the hIC SCF method, to permit the use of non-orthogonal orbltals. Some test cakularlons on OH are reported.

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Numerical MC SCF and CI calculations of

Numerical MC SCF and CI calculations of the ground-state potential energy curve of N2

✍ Walter C. Ermler; Chen-Wen Huang 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 111 KB

The numeri~l procedure or McCullough is used in calculaGtns or Harrrtzz-Fock nnd hlC SCF waveruntxions for ground spate of N2\_ The la~cr are derived using the complete set of 1s spin and symmc~ry adapted configurnlions in the space or MOs lhnt arise from 7p ntomic orbilals. An incrust in disuxialio