The generalized Slater–Condon rules

Verbeek, Jacob; Lenthe, Joop H. van

doi:10.1002/qua.560400204

Cited by 49 publications

(24 citation statements)

References 11 publications

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“…Thus, orthogonalization of orbitals is automatically invoked, wherever this procedure leaves the wave function unaltered, and is exploited in the algorithm by generalizing the Slater-Condon rules to cases where not all orbitals are orthogonal. 16 Moreover, the Super CI algorithm is combined with an approximated Newton-Raphson scheme, with Direct Inversion of Iterative Subspace (DIIS) to speed up convergence. 112 The VBSCF method permits complete flexibility in the definition of the orbitals used for constructing the VB structures, F K .…”

Section: Pure Vb Methods That Use Localized Orbitalsmentioning

confidence: 99%

A survey of recent developments in ab initio valence bond theory

Hiberty

Shaik

2006

J Comput Chem

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Starting from the 1980s and onwards, Valence Bond theory has been enjoying renaissance that is characterized by the development of a growing number of ab initio methods, and by many applications to chemical reactivity and to the central paradigms of chemistry. Owing the increase of computational power of modern computers and to significant advances in the methodology, valence bond theory begins to offer a sound and attractive alternative to Molecular Orbital theory. This review aims at summarizing the most important developments of ab initio valence bond methods during the last two or three decades, and is primarily devoted to a description of what the various methods can actually achieve within their specific scopes and limitations. Key available softwares are surveyed.

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Section: Pure Vb Methods That Use Localized Orbitalsmentioning

confidence: 99%

A survey of recent developments in ab initio valence bond theory

Hiberty

Shaik

2006

J Comput Chem

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“…All required matrix elements for the F and G, and hW 0 jV 2 jW 0 i matrices are evaluated according to the generalised Slater-Condon rules [12,13], which are already implemented in TURTLE (also in a parallel version [14]). These matrix elements in structure basis can be expressed in determinant basis, and parallelism is achieved by dividing the calculation of the matrix elements on determinant basis amongst the processors [14].…”

Section: Theory and Implementationmentioning

confidence: 99%

Coupled valence bond theory

Havenith

2005

Chemical Physics Letters

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In this Letter, the formulation and implementation of a parallel response property code for non-orthogonal, valence bond wavefunctions are described. Test calculations on benzene and cyclobutadiene show that the polarisability and magnetisability tensors obtained using valence bond theory are comparable to those obtained at the full p-CASSCF level of theory. The properties are a weighted average of those of its individual resonance structures. Resonance has no relevance for the polarisability and magnetisability.

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“…In nonorthogonal cases these minors have to be evaluated explicitly, and the number of nonzero ones is much larger. Efficient schemes for matrix-element evaluation have been devised though, 10,15 and implemented into a valence bond self-consistent field 5 -7 (VBSCF) code TURTLE. 16 This made extensive VB calculations with optimal orbitals possible.…”

Section: Introductionmentioning

confidence: 99%