Date
1987Metadata
Show full item record
Aufsatz
Test for basis-set errors in relativistic Dirac-Fock-Slater calculations with a numerical AO-DFS-basis
(Paper presented at the Adriatico Conference "Relativistic Many-Body Problems", Triests, june 30 - july 4, 1986)
Abstract
A fully relativistic four-component Dirac-Fock-Slater program for diatomics,
with numerically given AO's as basis functions is presented. We discuss the problem of the errors due to the finite basis-set, and due to the influence of the negative energy solutions of the Dirac Hamiltonian. The negative continuum contributions are found to be very small.
with numerically given AO's as basis functions is presented. We discuss the problem of the errors due to the finite basis-set, and due to the influence of the negative energy solutions of the Dirac Hamiltonian. The negative continuum contributions are found to be very small.
Citation
@article{urn:nbn:de:hebis:34-2008092223884,
author={Sepp, Wolf-Dieter and Fricke, Burkhard},
title={Test for basis-set errors in relativistic Dirac-Fock-Slater calculations with a numerical AO-DFS-basis},
year={1987}
}
0500 Oax 0501 Text $btxt$2rdacontent 0502 Computermedien $bc$2rdacarrier 1100 1987$n1987 1500 1/eng 2050 ##0##urn:nbn:de:hebis:34-2008092223884 3000 Sepp, Wolf-Dieter 3010 Fricke, Burkhard 4000 Test for basis-set errors in relativistic Dirac-Fock-Slater calculations with a numerical AO-DFS-basis :Paper presented at the Adriatico Conference "Relativistic Many-Body Problems", Triests, june 30 - july 4, 1986 / Sepp, Wolf-Dieter 4030 4060 Online-Ressource 4085 ##0##=u http://nbn-resolving.de/urn:nbn:de:hebis:34-2008092223884=x R 4204 \$dAufsatz 4170 7136 ##0##urn:nbn:de:hebis:34-2008092223884
<resource xsi:schemaLocation="http://datacite.org/schema/kernel-2.2 http://schema.datacite.org/meta/kernel-2.2/metadata.xsd"> 2008-09-22T08:56:31Z 2008-09-22T08:56:31Z 1987 urn:nbn:de:hebis:34-2008092223884 http://hdl.handle.net/123456789/2008092223884 337442 bytes application/pdf eng Urheberrechtlich geschützt https://rightsstatements.org/page/InC/1.0/ 530 Test for basis-set errors in relativistic Dirac-Fock-Slater calculations with a numerical AO-DFS-basis Aufsatz A fully relativistic four-component Dirac-Fock-Slater program for diatomics, with numerically given AO's as basis functions is presented. We discuss the problem of the errors due to the finite basis-set, and due to the influence of the negative energy solutions of the Dirac Hamiltonian. The negative continuum contributions are found to be very small. open access Paper presented at the Adriatico Conference "Relativistic Many-Body Problems", Triests, june 30 - july 4, 1986 In: Physica scripta. Stockholm : The Royal Swedish Academy of Sciences. Vol. 36 (1987), S. 268 - 270 Sepp, Wolf-Dieter Fricke, Burkhard </resource>
The following license files are associated with this item:
:Urheberrechtlich geschützt