Molecular symmetry in ab initio calculations

DOI10.1016/0021-9991(87)90013-1zbMath0616.65018OpenAlexW2039151302MaRDI QIDQ1821494

P. V. Madhavan, J. L. Whitten

Publication date: 1987

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/0021-9991(87)90013-1

zbMATH Keywords

symmetric groupsmolecular symmetryab initio configuration interaction wavefunctionsFock matrixLCAO-MO integralsLCAO-SCF calculations

Mathematics Subject Classification ID

Other elementary particle theory in quantum theory (81V25) Computation of special functions and constants, construction of tables (65D20) Other wave functions (33E15)

Cites Work

• Self-Consistent Field Theory for Open Shells of Electronic Systems
• Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system

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