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。Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets
Pavel Pokhilko et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Magnetic small-angle neutron scattering
Sebastian Muehlbauer et al.
REVIEWS OF MODERN PHYSICS (2019)
General framework for calculating spin-orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions
Pavel Pokhilko et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Double Precision Is Not Needed for Many-Body Calculations: Emergent Conventional Wisdom
Pavel Pokhilko et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Singlet-triplet energy gaps and the degree of diradical character in binuclear copper molecular magnets characterized by spin-flip density functional theory
Natalie Orms et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine
Arman Sadybekov et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
New Algorithm for Tensor Contractions on Multi-Core CPUs, GPUs, and Accelerators Enables CCSD and EOM-CCSD Calculations with over 1000 Basis Functions on a Single Compute Node
Ilya A. Kaliman et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)
Computational Quantum Chemistry for Multiple-Site Heisenberg Spin Couplings Made Simple: Still Only One Spin-Flip Required
Nicholas J. Mayhall et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Yihan Shao et al.
MOLECULAR PHYSICS (2015)
Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians
Jean Paul Malrieu et al.
CHEMICAL REVIEWS (2014)
Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required
Nicholas J. Mayhall et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Magnetic small-angle neutron scattering of bulk ferromagnets
Andreas Michels
JOURNAL OF PHYSICS-CONDENSED MATTER (2014)
Unitary Optimization of Localized Molecular Orbitals
Susi Lehtola et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Q-Chem: an engine for innovation
Anna I. Krylov et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2013)
Coupled-cluster theory and its equation-of-motion extensions
Rodney J. Bartlett
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Excited state coupled cluster methods
Kristian Sneskov et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory
Alexander A. Granovsky
JOURNAL OF CHEMICAL PHYSICS (2011)
Determination of spin Hamiltonians from projected single reference configuration interaction calculations. I. Spin 1/2 systems
A. Monari et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
The coupled-cluster revolution
Rodney J. Bartlett
MOLECULAR PHYSICS (2010)
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)
Universal Theoretical Approach to Extract Anisotropic Spin Hamiltonians
Remi Maurice et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Conjugate gradient algorithm for optimization under unitary matrix constraint
Traian Abrudan et al.
SIGNAL PROCESSING (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)
Steepest descent algorithms for optimization under unitary matrix constraint
Traian E. Abrudan et al.
IEEE TRANSACTIONS ON SIGNAL PROCESSING (2008)
Charge localization and Jahn-Teller distortions in the benzene dimer cation
Piotr A. Pieniazek et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
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)
Magneto-structural correlations in binuclear copper(II) compounds bridged by a ferrocenecarboxylato(-1) and an hydroxo- or methoxo-ligands
C Lopez et al.
DALTON TRANSACTIONS (2005)
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)
The Bloch wave operator: generalizations and applications: II. The time-dependent case
G Jolicard et al.
JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL (2003)
The Bloch wave operator: generalizations and applications: Part I. The time-independent case
JP Killingbeck et al.
JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL (2003)
Cyclic trinuclear and chain of cyclic trinuclear copper(II) complexes containing a pyramidal Cu3O(H) core.: Crystal structures and magnetic properties of [Cu3(μ3-OH)(aaat)3(H2O)3](NO3)2•H2O [aaat=3-acetylamino-5-amino-1,2,4-triazolate] and {[Cu3(μ3-OH)(aat)3(μ3-SO4)]•6H2O}n [aat=3-acetylamino-1,2,4-triazolate]:: New cases of spin-frustrated systems
S Ferrer et al.
INORGANIC CHEMISTRY (2002)
Analysis of the magnetic coupling in binuclear complexes.: II.: Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations
CJ Calzado et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model
AI Krylov
CHEMICAL PHYSICS LETTERS (2001)
Inelastic neutron scattering below 85 μeV and zero-field splitting parameters in the Fe8 magnetic cluster
G Amoretti et al.
PHYSICAL REVIEW B (2000)
分享论文
