相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。A Correlated Electron View of Singlet Fission
Paul M. Zimmerman et al.
ACCOUNTS OF CHEMICAL RESEARCH (2013)
A multireference perturbation method using non-orthogonal Hartree-Fock determinants for ground and excited states
Shane R. Yost et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
A Guided Self-Consistent-Field Method for Excited-State Wave Function Optimization: Applications to Ligand-Field Transitions in Transition-Metal Complexes
Bo Pen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
On Pair Functions for Strong Correlations
Jason K. Ellis et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach
David Casanova
JOURNAL OF CHEMICAL PHYSICS (2012)
Restricted active space spin-flip configuration interaction: Theory and examples for multiple spin flips with odd numbers of electrons
Paul M. Zimmerman et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Projected Hartree-Fock theory
Carlos A. Jimenez-Hoyos et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Exploring Copper Oxide Cores Using the Projected Hartree-Fock Method
Kousik Samanta et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment
Mark A. Watson et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Symmetry-projected variational approach for ground and excited states of the two-dimensional Hubbard model
R. Rodriguez-Guzman et al.
PHYSICAL REVIEW B (2012)
The Density Matrix Renormalization Group in Quantum Chemistry
Garnet Kin-Lic Chan et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 62 (2011)
The formulation of a self-consistent constricted variational density functional theory for the description of excited states
John Cullen et al.
CHEMICAL PHYSICS (2011)
Perspectives on double-excitations in TDDFT
Peter Elliott et al.
CHEMICAL PHYSICS (2011)
Projected quasiparticle theory for molecular electronic structure
Gustavo E. Scuseria et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Generalized Hartree-Fock Description of Molecular Dissociation
Carlos A. Jimenez-Hoyos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets
Paul M. Zimmerman et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Organic photovoltaics: a chemical approach
Juan Luis Delgado et al.
CHEMICAL COMMUNICATIONS (2010)
Dark excited states of carotenoids: Consensus and controversy
Tomas Polivka et al.
CHEMICAL PHYSICS LETTERS (2009)
Hartree-Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction
Alex J. W. Thom et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Coupled-cluster and density functional theory studies of the electronic excitation spectra of trans-1,3-butadiene and trans-2-propeniminium
Olli Lehtonen et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Parallel multireference configuration interaction calculations on mini-β-carotenes and β-carotene
Martin Kleinschmidt et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Self-consistent-field calculations of core excited states
Nicholas A. Besley et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Application of the Dressed Time-Dependent Density Functional Theory for the Excited States of Linear Polyenes
Grzegorz Mazur et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Resonance Raman spectra of beta-carotene in solution and in photosystems revisited: an experimental and theoretical study
Norman Tschirner et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Restricted active space spin-flip configuration interaction approach: theory, implementation and examples
David Casanova et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The Hitchhiker's guide to Fock space
Anna I. Krylov
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2008)
Orbital optimization in the density matrix renormalization group, with applications to polyenes and ß-carotene
Debashree Ghosh et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
The spin-flip extended single excitation configuration interaction method
David Casanova et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)
Andrew T. B. Gilbert et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Locating Multiple Self-Consistent Field Solutions: An Approach Inspired by Metadynamics
Alex J. W. Thom et al.
PHYSICAL REVIEW LETTERS (2008)
How much double excitation character do the lowest excited states of linear polyenes have?
Jan Hendrik Starcke et al.
CHEMICAL PHYSICS (2006)
Singly and doubly excited states of butadiene, acrolein, and glyoxal: Geometries and electronic spectra
Biswajit Saha et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Advances in methods and algorithms in a modern quantum chemistry program package
Yihan Shao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Time-dependent density functional theory: Past, present, and future
K Burke et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
A dressed TDDFT treatment of the 2Ag states of butadiene and hexatriene
RJ Cave et al.
CHEMICAL PHYSICS LETTERS (2004)
Double excitations within time-dependent density functional theory linear response
NT Maitra et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
The π → π* excited states of long linear polyenes studied by the CASCI-MRMP method
Y Kurashige et al.
CHEMICAL PHYSICS LETTERS (2004)
Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene
SV Levchenko et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
A computational strategy for geometry optimization of ionic and covalent excited states, applied to butadiene and hexatriene
M Boggio-Pasqua et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?
JS Sears et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
The spin-flip approach within time-dependent density functional theory: Theory and applications to diradicals
YH Shao et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Spin-flip configuration interaction: an electronic structure model that is both variational and size-consistent
AI Krylov
CHEMICAL PHYSICS LETTERS (2001)
Ab initio investigation of the potential energy surfaces involved in the photophysics of s-trans-1,3-butadiene
B Ostojic et al.
CHEMICAL PHYSICS (2001)
Excitation energies from time-dependent density functional theory for linear polyene oligomers: Butadiene to decapentaene
CP Hsu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
High-order determinantal equation-of-motion coupled-cluster calculations for electronic excited states
S Hirata et al.
CHEMICAL PHYSICS LETTERS (2000)