Gaussian-4 theory

A. Curtiss, Larry; C. Redfern, Paul; Raghavachari, Krishnan

doi:10.1063/1.2436888

Public

Gaussian-4 theory

Published in The Journal of Chemical Physics • Feb 28, 2007

Authors:

Larry A. Curtiss

Paul C. Redfern

Krishnan Raghavachari

Abstract

The Gaussian-4 theory (G4 theory) for the calculation of energies of compounds containing first- (Li-F), second- (Na-Cl), and third-row main group (K, Ca, and Ga-Kr) atoms is presented. This theoretical procedure is the fourth in the Gaussian-n series of quantum chemical methods based on a sequence ...

Subject

Extrapolation

Gaussian

Density functional theory

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