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Related Experiment Video

Updated: Jul 11, 2026

The Generation of Higher-order Laguerre-Gauss Optical Beams for High-precision Interferometry

The Generation of Higher-order Laguerre-Gauss Optical Beams for High-precision Interferometry

Published on: August 12, 2013

Gaussian-4 theory using reduced order perturbation theory.

Larry A Curtiss¹, Paul C Redfern, Krishnan Raghavachari

¹Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA.

The Journal of Chemical Physics

|October 2, 2007

Summary

This summary is machine-generated.

Two new computational methods, Gaussian-4 (MP2) and Gaussian-4 (MP3), offer accurate and economical thermochemical predictions. G4(MP2) provides excellent accuracy for enthalpies of formation and challenging hypervalent systems.

Related Experiment Videos

Last Updated: Jul 11, 2026

The Generation of Higher-order Laguerre-Gauss Optical Beams for High-precision Interferometry

The Generation of Higher-order Laguerre-Gauss Optical Beams for High-precision Interferometry

Published on: August 12, 2013

Area of Science:

Computational Chemistry
Quantum Chemistry
Theoretical Chemistry

Background:

Gaussian-4 (G4) theory is a high-level computational method for thermochemical predictions.
Accurate thermochemical data is crucial for understanding chemical reactions and properties.
Previous methods like G3(MP2) and G3 theory have limitations in accuracy and applicability.

Purpose of the Study:

To introduce and evaluate two modified versions of Gaussian-4 (G4) theory: G4(MP2) and G4(MP3).
To assess the accuracy and efficiency of these new methods for thermochemical predictions.
To compare their performance against existing G4, G3(MP2), and G3 theories.

Main Methods:

Developed G4(MP2) and G4(MP3) by replacing fourth-order perturbation theory with second- and third-order, respectively.
Assessed the methods using the G3/05 test set, comprising 454 accurate experimental energies.
Calculated average absolute deviations for enthalpies of formation, ionization potentials, and electron affinities.

Main Results:

G4(MP2) achieved an average absolute deviation of 1.04 kcal/mol, and G4(MP3) achieved 1.03 kcal/mol on the G3/05 test set.
G4(MP2) showed slightly better accuracy for enthalpies of formation (0.99 kcal/mol) compared to G4(MP3) (1.04 kcal/mol).
G4(MP3) demonstrated higher accuracy for ionization potentials and electron affinities.
Both G4(MP2) and G4(MP3) outperformed G3(MP2) and G3 theories in overall accuracy.

Conclusions:

G4(MP2) and G4(MP3) are accurate and economical alternatives for thermochemical predictions.
G4(MP2) is particularly suitable for predicting enthalpies of formation and handling challenging hypervalent systems.
These modified G4 methods offer improved accuracy and efficiency over previous computational approaches.