Improving Perturbation Theory for Open-Shell Molecules via Self-Consistency
Author:
Affiliation:
1. Ho Chi Minh City Institute of Physics, Vietnam Academy of Science and Technology (VAST), Ho Chi Minh City 700000, Vietnam
Funder
Vietnam Academy of Science and Technology
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.1c06559
Reference59 articles.
1. Note on an Approximation Treatment for Many-Electron Systems
2. The Theoretical Prediction of Molecular Radical Species: a Systematic Study of Equilibrium Geometries and Harmonic Vibrational Frequencies
3. On the nature of electron correlation in C60
4. Violations of N-representability from spin-unrestricted orbitals in Møller–Plesset perturbation theory and related double-hybrid density functional theory
5. Orbital-optimized opposite-spin scaled second-order correlation: An economical method to improve the description of open-shell molecules
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1. Reaching High Accuracy for Energetic Properties at Second-Order Perturbation Cost by Merging Self-Consistency and Spin-Opposite Scaling;The Journal of Physical Chemistry A;2024-02-15
2. Correlated Reference-Assisted Variational Quantum Eigensolver;The Journal of Physical Chemistry A;2023-06-09
3. A Venue for Advances in Experimental and Theoretical Methods in Physical Chemistry;The Journal of Physical Chemistry A;2022-01-20
4. Can second-order perturbation theory accurately predict electron density of open-shell molecules? The importance of self-consistency;Physical Chemistry Chemical Physics;2022
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