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Self-consistent-field calculations using Chebyshev-filtered subspace iteration

✍ Scribed by Yunkai Zhou; Yousef Saad; Murilo L. Tiago; James R. Chelikowsky


Book ID
108164050
Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
361 KB
Volume
219
Category
Article
ISSN
0021-9991

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Self-consistent-field calculations of mo
✍ Shinji Kiribayashi; Takao Kobayashi; Masayoshi Nakano; Kizashi Yamaguchi πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 153 KB πŸ‘ 1 views

We have developed a program for analytically calculating ## Ž . magnetizabilities for close-shell systems at the self-consistent-field SCF level using Ž . gauge-invariant atomic orbitals GIAOs . The GIAOs integral formulas are derived from our extended Obara᎐Saika recurrence formulas. The GIAO᎐SC