Related references
Note: Only part of the references are listed.Trinitroxide-Trioxytriphenylamine: Spin-State Conversion from Triradical Doublet to Diradical Cation Triplet by Oxidative Modulation of a p-Conjugated System
Shuichi Suzuki et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)
On the approximation of the similarity-transformed Hamiltonian in single-reference and multireference coupled cluster theory
Francesco A. Evangelista et al.
CHEMICAL PHYSICS (2012)
Towards the prediction of order parameters from molecular dynamics simulations in proteins
Juan R. Perilla et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Perturbative treatment of triple excitations in internally contracted multireference coupled cluster theory
Matthias Hanauer et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Nonadiabatic Events and Conical Intersections
Spiridoula Matsika et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 62 (2011)
Construction of CASCI-type wave functions for very large active spaces
Katharina Boguslawski et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Seniority and orbital symmetry as tools for establishing a full configuration interaction hierarchy
Laimutis Bytautas et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Breaking the carbon dimer: The challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods
George H. Booth et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
The generalized active space concept in multiconfigurational self-consistent field methods
Dongxia Ma et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
A Step beyond the Feltham-Enennark Notation: Spectroscopic and Correlated ab lnitio Computational Support for an Antiferromagnetically Coupled M(II)-(NO)- Description of Tp*M(NO) (M = Co, Ni)
Neil C. Tomson et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (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)
Large-Scale Semidefinite Programming for Many-Electron Quantum Mechanics
David A. Mazziotti
PHYSICAL REVIEW LETTERS (2011)
Variational configuration interaction methods and comparison with perturbation theory
J. A. Pople et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes
Lars Goerigk et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Theoretical Study of Substituted PBPB Dimers: Structural Analysis, Tetraradical Character, and Excited States
Franziska Bell et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Singlet fission in pentacene through multi-exciton quantum states
Paul M. Zimmerman et al.
NATURE CHEMISTRY (2010)
Parametrization of the two-electron reduced density matrix for its direct calculation without the many-electron wave function: Generalizations and applications
David A. Mazziotti
PHYSICAL REVIEW A (2010)
Systematic truncation of the virtual space in multiconfigurational perturbation theory
Francesco Aquilante et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples
David Casanova et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate
Stefan M. Huber et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Evaluation of Range-Separated Hybrid and Other Density Functional Approaches on Test Sets Relevant for Transition Metal-Based Homogeneous Catalysts
Carlos A. Jimenez-Hoyos et al.
JOURNAL OF PHYSICAL CHEMISTRY A (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)
One- and Two-Electron Reduced 1,2-Diketone Ligands in [ZnII(L•)2(Et2O)], [CoII(L•)2(Et2O)], and Na2(Et2O)4[CoII(LRed)2]
Geoffrey H. Spikes et al.
INORGANIC CHEMISTRY (2008)
The restricted active space followed by second-order perturbation theory method:: Theory and application to the study of CuO2 and Cu2O2 systems
Per Ake Malmqvist 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)
Multireference self-consistent-field energies without the many-electron wave function through a variational low-rank two-electron reduced-density-matrix method
Gergely Gidofalvi et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Performance of the spin-flip and multireference methods for bond breaking in hydrocarbons: A benchmark study
Anna A. Golubeva et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy
Taras Petrenko et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
High-order excitations in state-universal and state-specific multireference coupled cluster theories: Model systems
Francesco A. Evangelista et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
The electronic ground-state energy problem:: A new reduced density matrix approach
Eric Cances et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals
AI Krylov
ACCOUNTS OF CHEMICAL RESEARCH (2006)
Advances in methods and algorithms in a modern quantum chemistry program package
Yihan Shao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Single-reference ab initio methods for the calculation of excited states of large molecules
A Dreuw et al.
CHEMICAL REVIEWS (2005)
Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations
LV Slipchenko et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations
Lyudmila V. Slipchenko et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Orbital-optimized coupled-cluster theory does not reproduce the full configuration-interaction limit -: art. no. 084116
A Köhn et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions
ZJ Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
5-Dehydro-1,3-quinodimethane: A hydrocarbon with an open-shell doublet ground state
LV Slipchenko et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (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)
Structural changes accompanying intramolecular electron transfer: Focus on twisted intramolecular charge-transfer states and structures
ZR Grabowski et al.
CHEMICAL REVIEWS (2003)
General-model-space state-universal coupled-cluster theory: Connectivity conditions and explicit equations
XZ Li et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Electronic structure of the 1,3,5-tridehydrobenzene triradical in its ground and excited states
LV Slipchenko et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
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)
A CASSCF/icMRCI study of the electric field gradient in low-lying electronic states of N2+ /N2
R Polák et al.
CHEMICAL PHYSICS (2003)
Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study
LV Slipchenko et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Perturbative corrections to the equation-of-motion spin-flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals
AI Krylov et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Spin-flip configuration interaction: an electronic structure model that is both variational and size-consistent
AI Krylov
CHEMICAL PHYSICS LETTERS (2001)
Systematic study of selected diagonalization methods for configuration interaction matrices
ML Leininger et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)
Identification of deadwood in configuration spaces through general direct configuration interaction
J Ivanic et al.
THEORETICAL CHEMISTRY ACCOUNTS (2001)
Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm
M Nakata et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model
AI Krylov
CHEMICAL PHYSICS LETTERS (2001)
The generalized active space concept for the relativistic treatment of electron correlation. I. Kramers-restricted two-component configuration interaction
T Fleig et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Tris[p-(N-oxyl-N-tert-butylamino)phenyl] amine, -methyl, and -borane have doublet, triplet, and doublet ground states, respectively
T Itoh et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
Share Paper
