First-order MP2 molecular properties in a relativistic framework

J.N.P. van Stralen; L. Visscher; C.V. Larsen; H.J. Jensen

doi:10.1016/j.chemphys.2004.10.018

First-order MP2 molecular properties in a relativistic framework

J.N.P. van Stralen
, L. Visscher
, C.V. Larsen
, H.J. Jensen

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

Abstract

The first implementation of analytical first-order one-electron molecular properties at the Dirac-Coulomb MP2 level of theory is described. The formalism presented allows for the use of inactive spinors. The method has been applied to the calculation of parity-violation energies in H

Original language	English
Pages (from-to)	81-95
Journal	Chemical Physics
Volume	311
Issue number	1-2
DOIs	https://doi.org/10.1016/j.chemphys.2004.10.018
Publication status	Published - 2005

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SDG 7 Affordable and Clean Energy

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10.1016/j.chemphys.2004.10.018

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title = "First-order MP2 molecular properties in a relativistic framework",

abstract = "The first implementation of analytical first-order one-electron molecular properties at the Dirac-Coulomb MP2 level of theory is described. The formalism presented allows for the use of inactive spinors. The method has been applied to the calculation of parity-violation energies in H",

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AU - Visscher, L.

AU - Larsen, C.V.

AU - Jensen, H.J.

PY - 2005

Y1 - 2005

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AB - The first implementation of analytical first-order one-electron molecular properties at the Dirac-Coulomb MP2 level of theory is described. The formalism presented allows for the use of inactive spinors. The method has been applied to the calculation of parity-violation energies in H

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DO - 10.1016/j.chemphys.2004.10.018

M3 - Article

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VL - 311

SP - 81

EP - 95

JO - Chemical Physics

JF - Chemical Physics

IS - 1-2

ER -

First-order MP2 molecular properties in a relativistic framework

Abstract

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