Performance of different density functionals for the calculation of vibrational frequencies with vibrational coupled cluster method in bosonic representation
Sign Up to like & getrecommendations! Published in 2017 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-017-2177-9
Abstract: AbstractAn accurate description of anharmonic vibrational frequencies of polyatomic molecules is a challenging task. It requires an ab initio method to solve the vibrational Schrödinger equation along with extensive electronic structure calculations to generate the… read more here.
Keywords: method; coupled cluster; cluster method; vibrational frequencies ... See more keywords
A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86).
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00118
Abstract: We propose a novel, special purpose semiempirical tight binding (TB) method for the calculation of structures, vibrational frequencies, and noncovalent interactions of large molecular systems with 1000 or more atoms. The functional form of the… read more here.
Keywords: noncovalent interactions; tight binding; method; frequencies noncovalent ... See more keywords
Molecular Vibrational Frequencies with Multiple Quantum Protons within the Nuclear-Electronic Orbital Framework.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00665
Abstract: The nuclear-electronic orbital (NEO) approach treats all electrons and specified nuclei, typically protons, on the same quantum mechanical level. Proton vibrational excitations can be calculated using multicomponent time-dependent density functional theory (NEO-TDDFT) for fixed classical… read more here.
Keywords: electronic orbital; molecular vibrational; multiple quantum; quantum protons ... See more keywords
Predicting Lattice Vibrational Frequencies Using Deep Graph Neural Networks
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c02765
Abstract: Lattice vibrational frequencies are related to many important materials properties such as thermal and electrical conductivity as well as superconductivity. However, computational calculation of vibrational frequencies using density functional theory methods is computationally too demanding… read more here.
Keywords: deep graph; vibrational frequencies; lattice vibrational; graph neural ... See more keywords