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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Published on: May 27, 2020

Property-optimized gaussian basis sets for molecular response calculations.

Dmitrij Rappoport¹, Filipp Furche

¹Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697, USA. rappoport@chemistry.harvard.edu

The Journal of Chemical Physics

|October 15, 2010

Summary

Researchers developed new property-optimized augmented basis sets for accurate molecular polarizability calculations. These advanced basis sets significantly reduce errors in electronic structure computations for larger molecules.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Materials Science

Background:

Electronic structure calculations enable predicting molecular properties like polarizability.
Basis set incompleteness is a major error source in these calculations.
Existing diffuse augmented basis sets are computationally expensive or unstable.

Purpose of the Study:

To develop a comprehensive set of property-optimized augmented basis sets.
To improve the accuracy of electronic response property calculations.
To address the limitations of traditional basis sets for large molecules.

Main Methods:

Constructed property-optimized augmented basis sets for elements H-Rn.
Optimized basis set exponents by maximizing atomic Hartree-Fock polarizabilities.
Utilized analytical derivative methods for variational exponent determination.
Assessed basis set performance using 313 molecular static Hartree-Fock polarizabilities.

Main Results:

Developed property-optimized basis sets for split-valence, triple-zeta, and quadruple-zeta qualities.
Achieved mean absolute basis set errors of 3.6%, 1.1%, and 0.3% respectively.
Demonstrated similar basis set convergence for density functional and Møller-Plesset polarizabilities.
Successfully computed static polarizabilities for large icosahedral fullerenes.

Conclusions:

The new property-optimized basis sets significantly reduce errors in polarizability calculations.
These basis sets offer an efficient and accurate approach for studying large molecular systems.
The developed basis sets advance the field of first-principles electronic structure calculations.