๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Multi-configuration self-consistent wavefunctions of formaldehyde

โœ Scribed by B. Levy


Publisher
Elsevier Science
Year
1969
Tongue
English
Weight
260 KB
Volume
4
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


State-selective multi-reference coupled-
โœ Piotr Piecuch; Ludwik Adamowicz ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 729 KB

The recently developed state-selective (SS) multi-reference (MR) coupled-cluster (CC) method is applied to a prototype molecular system composed of eight hydrogen atoms. To obtain a better description of the zeroth-order wavefunction in the quasidegenerate region, we employ orbitals resulting from t

Remarks on self-consistent ฯ€-electron wa
โœ M. Giambiagi; M.Segre de Giambiagi; R. Ferreira; S. Blanck ๐Ÿ“‚ Article ๐Ÿ“… 1976 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 289 KB

The bchaviour of n-electron SC wavefunctions and energy 1~~9s reproducing directly obtained bond orders is studied for diffcrcnt cxcitcd states of tram-butadicnc-1.3. In the development of methods for the direct calculation of bond orders [1,2] the question was raised as to what should be the wavefu

Four self-consistent dressing to achieve
โœ Jean-Louis Heully; Jean-Paul Malrieu ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 465 KB

Benefittin# from the flexibility of intermediate effective Hamiltonians, we define four different dressings of the singles and doubles CI matrix which take into account the dominant effect of triple and quadruple excitations. Self-consistent versions of the dressing insure the strict separability of

Open-shell multi-configuration self-cons
โœ Harold Basch ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 446 KB

Open-shell multi-configuration self-consistent-field calculations are reported for the lowest energy '(n, z\*) state of planar ethylene. The confiyration basis consists of, at most, the four 'BI, states that can be constructed by aIlowing variable occupancy of only the u, rr, IT\*, and D\* molecular