Croatica Chemica Acta, Vol. 49 No. 3, 1977.
Izvorni znanstveni članak
Complex Molecular Orbitals Method in the Non-Orthogonal Basis Set
J. Hendeković
; Ruder Bvskovic Institute, 41001 Zagreb, Croatia, Yugoslavia
Sažetak
In order to avoid one transformation of integrals in the
actual computation, the closed-shell Complex Molecular Orbitals
(CMO) method is reformulated in the non-orthogonal basis set.
The overlap matrix appears in a non-trivial way in the CMO
secular equation. Some computational aspects are also briefly
discussed.
Ključne riječi
Hrčak ID:
196343
URI
Datum izdavanja:
20.7.1977.
Posjeta: 590 *