Title: An improved <i>ab initio</i> relativistic zeroth-order regular approximation correct to order 1/c2
Abstract: The equations of the original ab initio scalar-relativistic zeroth-order regular approximation (ZORA) and the infinite-order regular approximation (IORA) are expanded in orders of 1/c2. It is shown that previous ZORA/IORA implementations in ab initio quantum chemistry programs were not correct to order 1/c2, but contained imperfections leading to fictitious self-interactions. These errors can be avoided by adding exchange-type terms (coupling the large and small components) to the relativistic ZORA correction to the Hamiltonian, yielding improved ab initio relativistic zeroth- and infinite-order regular approximations that are correct to order 1/c2. The new methods have been tested numerically by computing the total energies, orbital energies, and static electric dipole polarizabilities of the rare gas atoms He through Xe.
Publication Year: 2000
Publication Date: 2000-12-08
Language: en
Type: article
Indexed In: ['crossref']
Access and Citation
Cited By Count: 36
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