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Author Joyce, Tennesse ♦ Varga, Kálmán
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword NUCLEAR PHYSICS AND RADIATION PHYSICS ♦ ANGULAR MOMENTUM ♦ COMPUTER CALCULATIONS ♦ EXCITED STATES ♦ GAUSS FUNCTION ♦ MATRIX ELEMENTS
Abstract A new algorithm for calculating the Hamiltonian matrix elements with all-electron explicitly correlated Gaussian functions for quantum-mechanical calculations of atoms with arbitrary angular momentum is presented. The calculations are checked on several excited states of three and four electron systems. The presented formalism can be used as unified framework for high accuracy calculations of properties of small atoms and molecules.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-05-14
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 144
Issue Number 18


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