Keywords

DiagonalWave functionSimple (philosophy)Basis setAtomic orbitalBasis (linear algebra)Coupled clusterFunction (biology)Quantum mechanicsPhysicsComputational chemistryChemistryMoleculeMathematicsGeometry

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<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potentials including relativistic effects. V. SCF calculations with ω–ω coupling including results for Au2+, TlH, PbS, and PbSe

A b initio self-consistent field calculations are reported for a series of diatomic molecules using relativistic effective core potentials (REP) and basis sets appropriate for ω...

1980 The Journal of Chemical Physics 70 citations

Publication Info

Year
1976
Type
article
Volume
41
Issue
3
Pages
444-449
Citations
106
Access
Closed

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Peter R. Taylor, George B. Bacskay, Noel S. Hush et al. (1976). The coupled-pair approximation in a basis of independent-pair natural orbitals. Chemical Physics Letters , 41 (3) , 444-449. https://doi.org/10.1016/0009-2614(76)85390-0

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DOI
10.1016/0009-2614(76)85390-0