High-accuracy extrapolated ab initio thermochemistry. IV. A modified recipe for computational efficiency

A number of economical modifications to the high-accuracy extrapolated ab initio thermochemistry (HEAT) model chemistry are evaluated. The two resulting schemes, designated as mHEAT and mHEAT+, are designed for efficient and pragmatic evaluation of molecular energies in systems somewhat larger than...

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Veröffentlicht in:	The Journal of chemical physics 2019-06, Vol.150 (22), p.224102-224102
Hauptverfasser:	Thorpe, James H., Lopez, Chris A., Nguyen, Thanh Lam, Baraban, Joshua H., Bross, David H., Ruscic, Branko, Stanton, John F.
Format:	Artikel
Sprache:	eng
Schlagworte:	Accuracy Atomizing Computing time Economic models Enthalpy Heats (energies) Model accuracy Organic chemistry Physics Reaction kinetics Thermochemistry
Online-Zugang:	Volltext
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