English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Origin of the Failure of Density Functional Theories in Predicting Inverted Singlet–Triplet Gaps

Ghosh, S., & Bhattacharyya, K. (2022). Origin of the Failure of Density Functional Theories in Predicting Inverted Singlet–Triplet Gaps. The Journal of Physical Chemistry A, 126(8), 1378-1385. doi:10.1021/acs.jpca.1c10492.

Item is

Basic

show hide
Genre: Journal Article

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Ghosh, Soumen1, Author              
Bhattacharyya, Kalishankar2, Author              
Affiliations:
1Research Group Izsák, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541707              
2Research Group Auer, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541705              

Content

show
hide
Free keywords: -
 Abstract: Recent experimental and theoretical studies have shown several new organic molecules that violate Hund’s rule and have the first singlet excited state lower in energy than the first triplet excited state. While many correlated single reference wave function methods have successfully predicted excited-state energetics of these low-lying states, conventional linear-response time-dependent density functional theory (TDDFT) fails to predict the correct excited-state energy ordering. In this article, we have explored the performance of combined DFT and wave function methods like doubles-corrected TDDFT and multiconfiguration pair-density functional theory for the calculation of inverted singlet–triplet gaps. We have also tested the performance of the excited-state DFT (eDFT) method for this problem. Our results have shown that it is possible to obtain inverted singlet–triplet gaps both by using doubles-corrected TDDFT with a proper choice of double-hybrid functionals or by using eDFT.

Details

show
hide
Language(s): eng - English
 Dates: 2021-12-122022-02-112022-03-03
 Publication Status: Published in print
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jpca.1c10492
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: The Journal of Physical Chemistry A
  Abbreviation : J. Phys. Chem. A
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Columbus, OH : American Chemical Society
Pages: - Volume / Issue: 126 (8) Sequence Number: - Start / End Page: 1378 - 1385 Identifier: ISSN: 1089-5639
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766_4