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Two-electron relativistic effects in molecules

✍ Scribed by Changyok Park; Jan E. Almlöf

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
724 KB
Volume
231
Category
Article
ISSN
0009-2614

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✦ Synopsis

A computationally effkknt method to account for two-electron relativistic effects in a spin-free no-pair Hamiltonian has been investigated. The approach amounts to a rno~~~t~on of integrak familiar from ~o~-re~at~v~st~~ theory and is therefore compatible with a variety of different correfation treatments. In this preiiminav study, we have applied the method in Hartree-Fock and MP2 calculations on dimers and hydrides of Ag, Au and Pt.

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