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SCF, MCSCF and MRCI calculations on the low lying states of LiB

✍ Scribed by D.B. Knowles; J.N. Murrell


Book ID
119116563
Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
567 KB
Volume
135
Category
Article
ISSN
0166-1280

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CAS SCF/CI calculations of low-lying sta
✍ K. Balasubramanian πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 607 KB

Complete active space MC SCF and restricted first-order CI calculations of low-lying states of Si, ('A,, 3Br, 'Br, 3B,, 'Bi, 3A2, 'A,) and potential energy surfaces of the 'A, and 3Br states are calculated. MRSDCI calculations are carried out for the 'A, and 'A\ (D3k) states. The ground state of Si,