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On methods for converging self-consistent-field iterations

โœ Scribed by Chen Zhixing

Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
465 KB
Volume
87
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

A method usmg tmear combmations oi success1vc elgcnvcctors bx,cd on cncrgy mmlmlzatlon IS prcscntcd ior convcrgmg sclf-conmtcnt-field lterations It IS apphcd to a number ofdncrgcnt or poorly convegcnt ctamplcs in scmlrmpuiul CNDO, INDO, and ab itwo STO-3C calculations_TheCND0/3 rcsulis are compared with those obtsncd by the Icvel-sl~dr~n~ and darnpmg techruqucs.

๐Ÿ“œ SIMILAR VOLUMES

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