Journal ArticleDOI
Study of localized molecular orbitals using group theory methods and its approach to the many-electron correlation problem: III. Orthogonal bonded functions
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TLDR
By using the group symmetrical localized molecular orbitals as configuration‐generating orbitals of many‐electron wave functions, the symmetry adaptation of many-electron spaces is greatly simplified, and novel orthogonal bonded functions (OBFs), as complete space‐ and spin‐adapted antisymmetrized products, are introduced.Abstract:
By using the group symmetrical localized molecular orbitals (SLMOs) as configuration-generating orbitals (CGOs) of many-electron wave functions, the symmetry adaptation of many-electron spaces is greatly simplified, and novel orthogonal bonded functions (OBFs), as complete space- and spin-adapted antisymmetrized products, are introduced. The corresponding programs for the solutions of OBFs are developed. © 1993 John Wiley & Sons, Inc.read more
Citations
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Symmetry adaptation of configuration basis in MCSCF method
Taijin Zhou,Aimin Liu +1 more
TL;DR: In this paper, a novel approach of space symmetry adaptation is developed for multiconfigurational (MC) functions in fully optimized reaction space and complete active space SCF calculations, where the bonded tableau and two box symmetric tableau are basic representations (rep) of configuration functions; the group symmetric localized orbitals are used as oneelectron orbitals.
Journal ArticleDOI
Optimal group symmetric localized molecular orbitals
Taijin Zhou,Aimin Liu +1 more
TL;DR: In this article, the concept and generating method of optimum group symmetric localized molecular orbitals (OSLMOs) were proposed, which have strong points of orthogonality, equivalence and symmetry and they are simultaneously as close to the classical VB structure as possible.
Journal ArticleDOI
Study of localized molecular orbitals using group theory methods and its approach to the many-electron correlation problem. IV.: the symmetry-adaptation of many-center integrals and Hamiltonian matrix elements in MCSCF calculations
Taijin Zhou,Aimin Liu +1 more
TL;DR: The method has the advantages of needing only to deal with a symmetry unique set of atomic orbitals (AO) integrals and transformation from unique atomic integrals to unique molecular integrals rather than with all of them.
Journal ArticleDOI
A new theory for symmetric orbital and tensor
TL;DR: In this paper, a general method to construct symmetric orbital (SO) is proposed, where the direct products of SOs form an Nth-rank SO tensor (SOT) group, and the matrix elements between SOTs can be automatically divided into physical and geometric factors.
References
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Journal ArticleDOI
Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model
TL;DR: The model of the full optimized reaction space describes the electronic structure of a molecule in terms of the best wave function that can be obtained as a superposition of all those configurations which are generate possible occupancies and couplings from a "formal minimal basis" of valence, orbitals on the constituent atoms as discussed by the authors.
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Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems
TL;DR: In this paper, a formalism for the generation of spin-symmetry adapted configuration interaction (CI) matrices of the N −electron atomic or molecular systems, described by nonrelativistic spin-independent Hamiltonians, is presented.
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MCSCF optimization through combined use of natural orbitals and the brillouin–levy–berthier theorem
TL;DR: In this paper, the MCSCF wave function is determined through a sequence of eigenvalue problems in the multiconfiguration space and the single-excitation space, which are used iteratively to improve the natural orbitals.
Journal ArticleDOI
Automatic Fundamental Calculations of Molecular Structure
Journal ArticleDOI
Are atoms intrinsic to molecular electronic wavefunctions? III. Analysis of FORS configurations
TL;DR: The interpretation of configurational bases in the full reaction space depends on the type of FORS MOs from which they are generated as mentioned in this paper, which can be transformed into antisymmetrized products of atomic state functions.