A perturbative approach to multireference equation-of-motion coupled cluster
Published 2021 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
A perturbative approach to multireference equation-of-motion coupled cluster
Authors
Keywords
-
Journal
MOLECULAR PHYSICS
Volume -, Issue -, Pages e1939185
Publisher
Informa UK Limited
Online
2021-06-15
DOI
10.1080/00268976.2021.1939185
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations
- (2021) Vijay Gopal Chilkuri et al. Journal of Chemical Theory and Computation
- Comparison of many‐particle representations for selected‐CI I: A tree based approach
- (2021) Vijay Gopal Chilkuri et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Locating conical intersections using the quasidegenerate partially and strongly contracted NEVPT2 methods
- (2020) Yoshio Nishimoto CHEMICAL PHYSICS LETTERS
- The ORCA quantum chemistry program package
- (2020) Frank Neese et al. JOURNAL OF CHEMICAL PHYSICS
- Reference Energies for Double Excitations
- (2019) Pierre-François Loos et al. Journal of Chemical Theory and Computation
- Multi-state local complete active space second-order perturbation theory using pair natural orbitals (PNO-MS-CASPT2)
- (2019) Daniel Kats et al. JOURNAL OF CHEMICAL PHYSICS
- Multireference Approaches for Excited States of Molecules
- (2018) Hans Lischka et al. CHEMICAL REVIEWS
- Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First-Row Transition-Metal Complexes
- (2018) Saurabh Kumar Singh et al. Journal of Chemical Theory and Computation
- A dynamic correlation dressed complete active space method: Theory, implementation, and preliminary applications
- (2017) Shubhrodeep Pathak et al. JOURNAL OF CHEMICAL PHYSICS
- Efficient DLPNO–CCSD(T)-Based Estimation of Formation Enthalpies for C-, H-, O-, and N-Containing Closed-Shell Compounds Validated Against Critically Evaluated Experimental Data
- (2017) Eugene Paulechka et al. JOURNAL OF PHYSICAL CHEMISTRY A
- The IPEA dilemma in CASPT2
- (2017) J. Patrick Zobel et al. Chemical Science
- New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation
- (2016) Stefan Knecht et al. CHIMIA
- Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction
- (2016) Shane R. Yost et al. JOURNAL OF CHEMICAL PHYSICS
- SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory
- (2016) Yang Guo et al. JOURNAL OF CHEMICAL PHYSICS
- Comparison of fully internally and strongly contracted multireference configuration interaction procedures
- (2016) Kantharuban Sivalingam et al. JOURNAL OF CHEMICAL PHYSICS
- Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2)
- (2016) Filipe Menezes et al. JOURNAL OF CHEMICAL PHYSICS
- Cumulant Approximated Second-Order Perturbation Theory Based on the Density Matrix Renormalization Group for Transition Metal Complexes: A Benchmark Study
- (2016) Quan Manh Phung et al. Journal of Chemical Theory and Computation
- N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p-Phenylenevinylene)
- (2016) Sheng Guo et al. Journal of Chemical Theory and Computation
- Application of multireference equation of motion coupled-cluster theory to transition metal complexes and an orbital selection scheme for the efficient calculation of excitation energies
- (2015) Lee M. J. Huntington et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmark Applications of Variations of Multireference Equation of Motion Coupled-Cluster Theory
- (2015) Lee M. J. Huntington et al. Journal of Chemical Theory and Computation
- Multireference Equation of Motion Coupled Cluster study of atomic excitation spectra of first-row transition metal atoms Cr, Mn, Fe and Co
- (2015) Zhebing Liu et al. JOURNAL OF MOLECULAR SPECTROSCOPY
- Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group
- (2014) Yuki Kurashige et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure
- (2014) Marcel Nooijen et al. JOURNAL OF CHEMICAL PHYSICS
- Excited states with internally contracted multireference coupled-cluster linear response theory
- (2014) Pradipta Kumar Samanta et al. JOURNAL OF CHEMICAL PHYSICS
- Additional global internal contraction in variations of multireference equation of motion coupled cluster theory
- (2013) Ondřej Demel et al. JOURNAL OF CHEMICAL PHYSICS
- A multireference perturbation method using non-orthogonal Hartree-Fock determinants for ground and excited states
- (2013) Shane R. Yost et al. JOURNAL OF CHEMICAL PHYSICS
- Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?
- (2013) Jan Řezáč et al. Journal of Chemical Theory and Computation
- Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies
- (2013) Igor Schapiro et al. Journal of Chemical Theory and Computation
- Linear-response theory for Mukherjee's multireference coupled-cluster method: Excitation energies
- (2012) Thomas-C. Jagau et al. JOURNAL OF CHEMICAL PHYSICS
- Multireference equation-of-motion coupled cluster theory
- (2012) Dipayan Datta et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Restoring full size extensivity in internally contracted multireference coupled cluster theory
- (2012) Matthias Hanauer et al. JOURNAL OF CHEMICAL PHYSICS
- A sequential transformation approach to the internally contracted multireference coupled cluster method
- (2012) Francesco A. Evangelista et al. JOURNAL OF CHEMICAL PHYSICS
- Linear-response theory for Mukherjee's multireference coupled-cluster method: Static and dynamic polarizabilities
- (2012) Thomas-C. Jagau et al. JOURNAL OF CHEMICAL PHYSICS
- Computational methods for contemporary carbene chemistry
- (2012) Dennis Gerbig et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Multireference Nature of Chemistry: The Coupled-Cluster View
- (2011) Dmitry I. Lyakh et al. CHEMICAL REVIEWS
- A state-specific partially internally contracted multireference coupled cluster approach
- (2011) Dipayan Datta et al. JOURNAL OF CHEMICAL PHYSICS
- Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer
- (2011) Yuki Kurashige et al. JOURNAL OF CHEMICAL PHYSICS
- Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory
- (2011) Alexander A. Granovsky JOURNAL OF CHEMICAL PHYSICS
- The synergy between qualitative theory, quantitative calculations, and direct experiments in understanding, calculating, and measuring the energy differences between the lowest singlet and triplet states of organic diradicals
- (2011) W. Carl Lineberger et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Coupled-cluster theory and its equation-of-motion extensions
- (2011) Rodney J. Bartlett Wiley Interdisciplinary Reviews-Computational Molecular Science
- Excited state coupled cluster methods
- (2011) Kristian Sneskov et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- The ORCA program system
- (2011) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
- A coupled-cluster approach to the many-body perturbation theory for open-shell systems
- (2010) Ingvar Lindgren INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- A generalization of the hartree-fock one-particle potential
- (2010) Orville W. Day et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Benchmarks of electronically excited states: Basis set effects on CASPT2 results
- (2010) Mario R. Silva-Junior et al. JOURNAL OF CHEMICAL PHYSICS
- State specific equation of motion coupled cluster method in general active space
- (2009) Liguo Kong et al. JOURNAL OF CHEMICAL PHYSICS
- A study of cumulant approximations to n-electron valence multireference perturbation theory
- (2009) Dominika Zgid et al. JOURNAL OF CHEMICAL PHYSICS
- Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space
- (2008) Anna I. Krylov Annual Review of Physical Chemistry
- Multireference Fock-space coupled-cluster and equation-of-motion coupled-cluster theories: The detailed interconnections
- (2008) Monika Musial et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction
- (2008) Mario R. Silva-Junior et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
- (2008) Marko Schreiber et al. JOURNAL OF CHEMICAL PHYSICS
- Application of Double Ionization State-Specific Equation of Motion Coupled Cluster Method to Organic Diradicals
- (2008) Ondřej Demel et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Optimizing Conical Intersections without Derivative Coupling Vectors: Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2)†
- (2007) Benjamin G. Levine et al. JOURNAL OF PHYSICAL CHEMISTRY B
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now