About this item

Title

Quadratic Corrections to Harmonic Vibrational Frequencies Outperform Linear Models

Content partner

University of Canterbury Library

Collection

UC Research Repository

Description

Simulating accurate infrared spectra is a longstanding problem in computational quantum chemistry. Linearly scaling harmonic frequencies to better match experimental data is a popular way of approximating anharmonic effects while simultaneously attempting to account for deficiencies in ab initio method and/or basis set. As this approach is empirical, it is also nonvariational and unbounded, so it is important to separate and quantify errors as robustly as possible. Eliminating the confounding...

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Format

Research paper

Research format

Journal article

Date created

2015

Creator

Sibaev, Marat / Crittenden, Deborah

URL

https://hdl.handle.net/10092/105269

Related subjects

Science & Technology / Physical Sciences / Chemistry, Physical / Physics, Atomic, Molecular & Chemical / Chemistry / Physics / GAUSSIAN-BASIS SETS / CORRELATED MOLECULAR CALCULATIONS / RELATIVISTIC EFFECTIVE POTENTIALS / DENSITY-FUNCTIONAL THEORY / CONSISTENT BASIS-SETS / SPIN-ORBIT OPERATORS / ZERO-POINT ENERGIES / SCALE FACTORS / FORCE-FIELDS / NONCOVALENT INTERACTIONS / Atomic, Molecular, Nuclear, Particle and Plasma Physics / Physical Chemistry (incl. Structural) / Theoretical and Computational Chemistry / Chemical sciences / Theoretical and computational chemistry / Computational chemistry / Theoretical quantum chemistry / Analytical chemistry / Analytical spectrometry

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