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On the construction of double group molecular symmetry functions

โœ Scribed by Lucas Visscher

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
485 KB
Volume
253
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

A new procedure for constructing double group symmetry functions is presented. Using this method integrals over Hermitian operators can become real quantities, even though the integrand and the functions themselves are complex. This is especially of interest to 4-component relativistic methods that use the Dirac-Coulomb Hamiltonian directly in electronic structure calculations.

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