Basis set effects on the hyperpolarizability of CHCl3: Gaussian-type orbitals, numerical basis sets and real-space grids

The Journal of Chemical Physics
Fernando D VilaJohn J Rehr

Abstract

Calculations of the hyperpolarizability are typically much more difficult to converge with basis set size than the linear polarizability. In order to understand these convergence issues and hence obtain accurate ab initio values, we compare calculations of the static hyperpolarizability of the gas-phase chloroform molecule (CHCl(3)) using three different kinds of basis sets: Gaussian-type orbitals, numerical basis sets, and real-space grids. Although all of these methods can yield similar results, surprisingly large, diffuse basis sets are needed to achieve convergence to comparable values. These results are interpreted in terms of local polarizability and hyperpolarizability densities. We find that the hyperpolarizability is very sensitive to the molecular structure, and we also assess the significance of vibrational contributions and frequency dispersion.

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Citations

Sep 11, 2012·The Journal of Chemical Physics·Vladimir A Goncharov, Kalman Varga
Jan 21, 2012·The Journal of Chemical Physics·Frédéric CastetVincent Rodriguez
Feb 8, 2013·The Journal of Chemical Physics·Martin ThomasPhilipp Marquetand
Feb 28, 2015·Physical Chemistry Chemical Physics : PCCP·Xavier AndradeAngel Rubio
Nov 20, 2013·Journal of Computational Chemistry·Pablo García-RisueñoAngel Rubio
May 9, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Xavier AndradeMiguel A L Marques
Dec 29, 2018·Journal of Computational Chemistry·Bodo Alexander VoigtCarmen Herrmann
May 16, 2015·Journal of the American Chemical Society·Henry M HeitzerMark A Ratner
May 10, 2013·The Journal of Physical Chemistry. a·Marc de WergifosseMasayoshi Nakano
Oct 8, 2013·Journal of Chemical Theory and Computation·Xavier Andrade, Alán Aspuru-Guzik
Nov 11, 2020·The Journal of Physical Chemistry Letters·Julien DuboissetPierre-François Brevet
Nov 6, 2021·Journal of Synchrotron Radiation·J J KasJ J Rehr

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Methods Mentioned

BETA
EFISH

Software Mentioned

OCTOPUS
GAUSSIAN
CAM
SIESTA
HyPol
EFISH

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