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Direct determination of second-order density matrix using density equation: Open-shell system and excited state

J. Chem. Phys. 112, 8772 (2000); doi:10.1063/1.481531

Issue Date: 22 May 2000

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Maho Nakata, Masahiro Ehara, Koji Yasuda, and Hiroshi Nakatsuji
Department of Synthetic Chemistry and Biological Chemistry, Faculty of Engineering, Kyoto University, Kyoto 606, Japan
We formulated the density equation theory (DET) using the spin-dependent density matrix (SDM) as a basic variable and calculated the density matrices of the open-shell systems and excited states, as well as those of the closed-shell systems, without any use of the wave function. We calculated the open-shell systems, Be(3S), Be–(2S), B+(3S), B(2S), C2+(3S), C+(2S), N3+(3S), and N2+(2S), and the closed-shell systems, Be, Be2–, B+, B–, C2+, N3+, H2O, and HF. The new properties calculated are the transition energies and the spin densities at the nuclei. Generally speaking, the accuracy of the present results is slightly worse than that of the previous one using the spin-independent density matrix. ©2000 American Institute of Physics.
History: Received 25 August 1999; accepted 1 March 2000
Permalink: http://link.aip.org/link/?JCPSA6/112/8772/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.-p
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
  • 31.50.+w
    Electronic structure of atoms, molecules and their ions: theory Excited states
  • YEAR: 2000

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0021-9606 (print)   1089-7690 (online)
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