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 JournalArticleAcademicpeer-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 languageEnglish
Pages (from-to)81-95
JournalChemical Physics
Volume311
Issue number1-2
DOIs
Publication statusPublished - 2005

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