Molecular vibrational frequencies from analytic Hessian of constrained nuclear–electronic orbital density functional theory-Reference-Cited by-同舟云学术

Molecular vibrational frequencies from analytic Hessian of constrained nuclear–electronic orbital density functional theory

Published:2021-06-28 Issue:24 Volume:154 Page:244110
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Xu Xi¹^ORCID,Yang Yang¹^ORCID

Affiliation:

1. Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, Madison, Wisconsin 53706, USA

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/pdf/10.1063/5.0055506

Reference48 articles.

1. Multicomponent Density-Functional Theory for Electrons and Nuclei

2. The electron and nuclear orbitals model: current challenges and future prospects

3. Nuclear orbital plus molecular orbital theory: Simultaneous determination of nuclear and electronic wave functions without Born–Oppenheimer approximation

4. Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect

5. Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function

Cited by 8 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Vibrational Spectra of Highly Anharmonic Water Clusters: Molecular Dynamics and Harmonic Analysis Revisited with Constrained Nuclear-Electronic Orbital Methods;Journal of Chemical Theory and Computation;2023-12-14

2. Constrained Nuclear-Electronic Orbital Density Functional Theory with a Dielectric Continuum Solvent Model;The Journal of Physical Chemistry A;2023-07-20

3. Calculating Vibrational Excited State Absorptions with Excited State Constrained Minimized Energy Surfaces;The Journal of Physical Chemistry A;2023-06-19

4. Describing proton transfer modes in shared proton systems with constrained nuclear–electronic orbital methods;The Journal of Chemical Physics;2023-06-15

5. 2021 JCP Emerging Investigator Special Collection;The Journal of Chemical Physics;2023-02-13