Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces-Reference-Cited by-同舟云学术

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Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces

Published:2023-05-26 Issue:12 Volume:19 Page:3580-3600
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Barcza Bónis¹²^ORCID,Szirmai Ádám B.¹²^ORCID,Tajti Attila¹^ORCID,Stanton John F.³^ORCID,Szalay Péter G.¹^ORCID

Affiliation:

1. Laboratory of Theoretical Chemistry, Institute of Chemistry, ELTE Eötvös Loránd University, P.O. Box 32, H-1117 Budapest, Hungary

2. György Hevesy Doctoral School, Institute of Chemistry, ELTE Eötvös Loránd University, H-1117 Budapest, Hungary

3. Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States

Funder

Fulbright Association

Nemzeti Kutatási Fejlesztési és Innovációs Hivatal

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00104

Reference110 articles.

1. Progress and Challenges in the Calculation of Electronic Excited States

2. Investigation of the Impact of Different Terms in the Second Order Hamiltonian on Excitation Energies of Valence and Rydberg States

3. Reduced‐scaling coupled cluster response theory: Challenges and opportunities

4. Single‐reference coupled cluster methods for computing excitation energies in large molecules: The efficiency and accuracy of approximations

5. Improved Description of Charge-Transfer Potential Energy Surfaces via Spin-Component-Scaled CC2 and ADC(2) Methods

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1. Accuracy of projected atomic virtual orbital space in embedding applications;Molecular Physics;2024-05-21

2. Projected Atomic Orbitals As Optimal Virtual Space for Excited State Projection-Based Embedding Calculations;Journal of Chemical Theory and Computation;2024-04-16

3. How do spin‐scaled double hybrids designed for excitation energies perform for noncovalent excited‐state interactions? An investigation on aromatic excimer models;Journal of Computational Chemistry;2024-03-29

4. Analysis of Site Energies and Excitonic Couplings: The Role of Symmetry and Polarization;The Journal of Physical Chemistry A;2024-02-01

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