Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde

Geometric energy derivatives which rely on core-corrected focal-point energies extrapolated to the complete basis set (CBS) limit of coupled cluster theory with iterative and noniterative quadruple excitations, CCSDTQ and CCSDT­(Q), are used as elements of molecular gradients and, in the case of CCS...

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Veröffentlicht in:	Journal of chemical theory and computation 2018-03, Vol.14 (3), p.1333-1350
Hauptverfasser:	Morgan, W. James, Matthews, Devin A, Ringholm, Magnus, Agarwal, Jay, Gong, Justin Z, Ruud, Kenneth, Allen, Wesley D, Stanton, John F
Format:	Artikel
Sprache:	eng
Schlagworte:	Anharmonicity Chemistry: 440 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS Derivatives Kjemi: 440 Matematikk og Naturvitenskap: 400 Mathematics and natural science: 400 Molecular chains Molecular structure Perturbation theory Recursive methods Thermal expansion VDP Vibration analysis
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