๐”– Bobbio Scriptorium
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Open shell self-consistent-field theory

โœ Scribed by Adams, William H.

Book ID
120071787
Publisher
American Institute of Physics
Year
1978
Tongue
English
Weight
668 KB
Volume
69
Category
Article
ISSN
0021-9606

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๐Ÿ“œ SIMILAR VOLUMES

Spin-restricted open-shell self-consiste
Spin-restricted open-shell self-consistent-field theory
โœ Ernest R. Davidson ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 210 KB

A method is given for eliminating the off-diagonal lqrangian multipliers which appear in open-shell SCF theory. This lcads to a set of coupled eigenvalue equations which is easily solved for a new guess to the SCF orbit&. This proccdurc has proven more conveient than many others now in use.

Convergence optimization of restricted o
Convergence optimization of restricted open-shell self-consistent field calculations
โœ Christian Kollmar ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 263 KB

Different self-consistent field SCF iteration schemes for open-shell systems are discussed. After a brief summary of the well-known level shifting and ลฝ . damping procedure, we describe the quadratically convergent SCF QCSCF approach based on the gradient and the Hessian matrix in a space of orbital