Atoms in Valence Bond – AiVB : synopsis and test results

M.L. Zielinski; J.H. van Lenthe

doi:10.1016/j.cplett.2010.09.081

Atoms in Valence Bond – AiVB : synopsis and test results

M.L. Zielinski
, J.H. van Lenthe

Sub Theoretical Chemistry

Research output: Contribution to journal › Article › Academic › peer-review

Abstract

The Atoms in Valence Bond (AiVB) method, a new approach in the Valence Bond, is introduced. This approach combines the ideas behind the early Atoms in Molecules (AIM) developments, e.g. by Moffit [21], to understand a molecular wave function in terms of proper atomic wave functions, with the available framework of the VBSCF [17,18] as implemented in TURTLE [19]. The fundamental theoretical tools, to explain the AiVB concept, are shown and the initial test results are presented.

Original language	English
Pages (from-to)	155-160
Number of pages	6
Journal	Chemical Physics Letters
Volume	500
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2010.09.081
Publication status	Published - 2010

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title = "Atoms in Valence Bond – AiVB : synopsis and test results",

abstract = "The Atoms in Valence Bond (AiVB) method, a new approach in the Valence Bond, is introduced. This approach combines the ideas behind the early Atoms in Molecules (AIM) developments, e.g. by Moffit [21], to understand a molecular wave function in terms of proper atomic wave functions, with the available framework of the VBSCF [17,18] as implemented in TURTLE [19]. The fundamental theoretical tools, to explain the AiVB concept, are shown and the initial test results are presented.",

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AU - van Lenthe, J.H.

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AB - The Atoms in Valence Bond (AiVB) method, a new approach in the Valence Bond, is introduced. This approach combines the ideas behind the early Atoms in Molecules (AIM) developments, e.g. by Moffit [21], to understand a molecular wave function in terms of proper atomic wave functions, with the available framework of the VBSCF [17,18] as implemented in TURTLE [19]. The fundamental theoretical tools, to explain the AiVB concept, are shown and the initial test results are presented.

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DO - 10.1016/j.cplett.2010.09.081

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VL - 500

SP - 155

EP - 160

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Atoms in Valence Bond – AiVB : synopsis and test results

Abstract

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