Self-consistent Brueckner theory for molecular orbitals
β Scribed by V.A. Kozlov; V.I. Pupyshev
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 407 KB
- Volume
- 206
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
We investigate the properties of two different choices for localization potentials for the direct construction of localized fixed orbitals by multiconf~u~tjon self-consisteni field theory. The first potential yields maximally screened orbit&s by solution of a complicated orbital equation which depen
Thu orbital cquatlons for the direct construction of loc.~lizcd flxcd orbit& by multrconfiguration scIf-consistent field theory (hlCSC1 -FXO) arc trnnsformcd without dpproximJtu\_nl mto pseudopotcntwl form by a two-step process. First t11c utlhlation of ;I p,Mlcular tamely of loc.kation potcntl.d\ i
We have developed a program for analytically calculating ## Ε½ . magnetizabilities for close-shell systems at the self-consistent-field SCF level using Ε½ . gauge-invariant atomic orbitals GIAOs . The GIAOs integral formulas are derived from our extended ObaraαSaika recurrence formulas. The GIAOαSC