skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limit

Authors:
ORCiD logo [1];  [2];  [3]; ORCiD logo [4]
  1. Stratingh Institute for Chemistry University of Groningen Groningen The Netherlands
  2. High Performance Computing Group SURFSara Amsterdam The Netherlands
  3. Zernike Institute for Advanced Materials University of Groningen Groningen The Netherlands
  4. Stratingh Institute for Chemistry University of Groningen Groningen The Netherlands, Zernike Institute for Advanced Materials University of Groningen Groningen The Netherlands, Department of Inorganic and Physical Chemistry Ghent University Ghent Belgium
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1734589
Alternate Identifier(s):
OSTI ID: 1786470
Grant/Contract Number:  
DE‐AC05‐00OR22725
Resource Type:
Journal Article: Published Article
Journal Name:
Journal of Computational Chemistry
Additional Journal Information:
Journal Name: Journal of Computational Chemistry Journal Volume: 42 Journal Issue: 5; Journal ID: ISSN 0192-8651
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
United States
Language:
English

Citation Formats

Speelman, Tom, Cunha, Ana V., Kathir, R. K., and Havenith, Remco W. A. Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limit. United States: N. p., 2020. Web. doi:10.1002/jcc.26458.
Speelman, Tom, Cunha, Ana V., Kathir, R. K., & Havenith, Remco W. A. Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limit. United States. https://doi.org/10.1002/jcc.26458
Speelman, Tom, Cunha, Ana V., Kathir, R. K., and Havenith, Remco W. A. 2020. "Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limit". United States. https://doi.org/10.1002/jcc.26458.
@article{osti_1734589,
title = {Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limit},
author = {Speelman, Tom and Cunha, Ana V. and Kathir, R. K. and Havenith, Remco W. A.},
abstractNote = {},
doi = {10.1002/jcc.26458},
url = {https://www.osti.gov/biblio/1734589}, journal = {Journal of Computational Chemistry},
issn = {0192-8651},
number = 5,
volume = 42,
place = {United States},
year = {2020},
month = {12}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at https://doi.org/10.1002/jcc.26458

Save / Share:

Works referenced in this record:

Enhanced Triplet Formation in Polycrystalline Tetracene Films by Femtosecond Optical-Pulse Shaping
journal, December 2010


Recent Advances in Singlet Fission
journal, April 2013


A Simple Kinetic Model for Singlet Fission: A Role of Electronic and Entropic Contributions to Macroscopic Rates
journal, February 2014


GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems
journal, February 2020


First-Principle Characterization for Singlet Fission Couplings
journal, May 2015


The energy barrier in singlet fission can be overcome through coherent coupling and entropic gain
journal, August 2012


Basis Set Exchange:  A Community Database for Computational Sciences
journal, March 2007


Chemistry with ADF
journal, January 2001


A computational investigation on singlet and triplet exciton couplings in acene molecular crystals
journal, January 2011


Explorative computational study of the singlet fission process
journal, April 2012


Ultrafast dynamics of excitons in tetracene single crystals
journal, March 2014


New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community
journal, October 2019


How Morphology Affects Singlet Fission in Crystalline Tetracene
journal, May 2015


Theoretical Modeling of Singlet Fission
journal, April 2018


Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets
journal, December 2011


The valence-bond scf (VB SCF) method.
journal, November 1980


Optimal Arrangements of Tetracene Molecule Pairs for Fast Singlet Fission
journal, December 2019


Application of systematic sequences of wave functions to the water dimer
journal, April 1992


Singlet Fission
journal, November 2010


Reduced Common Molecular Orbital Basis for Nonorthogonal Configuration Interaction
journal, April 2020


Temperature-Independent Singlet Exciton Fission in Tetracene
journal, October 2013


Ab initio quantum chemical calculation of electron transfer matrix elements for large molecules
journal, July 1997


Triplet Pair States in Singlet Fission
journal, January 2019


The Dynamics of Singlet Fission in Crystalline Tetracene and Covalent Analogs
journal, January 2013


Fission of Entangled Spins: An Electronic Structure Perspective
journal, November 2013


What We Can Learn from the Norms of One-Particle Density Matrices, and What We Can’t: Some Results for Interstate Properties in Model Singlet Fission Systems
journal, August 2014


Ab Initio Implementation of the Frenkel–Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates
journal, November 2014


Guidance for Mutual Disposition of Chromophores for Singlet Fission
journal, October 2015


Optimized Slater-type basis sets for the elements 1-118
journal, May 2003


Singlet Exciton Fission for Solar Cell Applications: Energy Aspects of Interchromophore Coupling
journal, November 2010


On couplings and excimers: lessons from studies of singlet fission in covalently linked tetracene dimers
journal, January 2016


The GAMESS-UK electronic structure package: algorithms, developments and applications
journal, March 2005


Population analyses of valence-bond wavefunctions and BeH2
journal, September 1973


Evidence for Singlet Fission Driven by Vibronic Coherence in Crystalline Tetracene
journal, March 2017


The valence‐bond self‐consistent field method (VB–SCF): Theory and test calculations
journal, May 1983


Singlet Fission Rate: Optimized Packing of a Molecular Pair. Ethylene as a Model
journal, September 2019


Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells
journal, March 1961


Microscopic theory of singlet exciton fission. I. General formulation
journal, March 2013


Microscopic theory of singlet exciton fission. II. Application to pentacene dimers and the role of superexchange
journal, March 2013


Electronic Structure Study of Singlet Fission in Tetracene Derivatives
journal, November 2013


Triplet-triplet energy-transfer coupling: Theory and calculation
journal, January 2006