4.7 Article

Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required

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。
Article Chemistry, Physical

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Yihan Shao et al.

MOLECULAR PHYSICS (2015)

Article Chemistry, Physical

A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations

Nicholas J. Mayhall et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Article Chemistry, Physical

Magnetic Exchange Couplings from Noncollinear Perturbation Theory: Dinuclear CuII Complexes

Jordan J. Phillips et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2014)

Article Chemistry, Multidisciplinary

Role of the Metal in the Bonding and Properties of Bimetallic Complexes Involving Manganese, Iron, and Cobalt

Stephen J. Tereniak et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)

Article Chemistry, Physical

SplitGAS Method for Strong Correlation and the Challenging Case of Cr2

Giovanni Li Manni et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips

Franziska Bell et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)

Article Physics, Multidisciplinary

Size Consistency Error in the Antisymmetric Geminal Power Wave Function can be Completely Removed

Eric Neuscamman

PHYSICAL REVIEW LETTERS (2012)

Article Chemistry, Physical

The formulation and performance of a perturbative correction to the perfect quadruples model

John A. Parkhill et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Strong correlation treated via effective hamiltonians and perturbation theory

Giovanni Li Manni et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Magnetic Coupling in Transition-Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory

Rosendo Valero et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Physical

Post-modern valence bond theory for strongly correlated electron spins

David W. Small et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

The complete active space SCF method in a fock-matrix-based super-CI formulation

Björn O. Roos

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)

Article Chemistry, Physical

A tractable and accurate electronic structure method for static correlations: The perfect hextuples model

John A. Parkhill et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

The perfect quadruples model for electron correlation in a valence active space

John A. Parkhill et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Review Chemistry, Physical

Density functional theory for transition metals and transition metal chemistry

Christopher J. Cramer et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Restricted active space spin-flip configuration interaction approach: theory, implementation and examples

David Casanova et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

The spin-flip extended single excitation configuration interaction method

David Casanova et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Review Chemistry, Inorganic & Nuclear

Spin exchange effects on the physicochemical properties of tetraoxolene-bridged bimetallic complexes

Dong Guo et al.

INORGANIC CHEMISTRY (2007)

Review Chemistry, Physical

Advances in methods and algorithms in a modern quantum chemistry program package

Yihan Shao et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

Article Materials Science, Multidisciplinary

Extent and limitations of density-functional theory in describing magnetic systems

F Illas et al.

PHYSICAL REVIEW B (2004)

Article Materials Science, Multidisciplinary

Effect of Fock exchange on the electronic structure and magnetic coupling in NiO

IDR Moreira et al.

PHYSICAL REVIEW B (2002)

Article Chemistry, Physical

Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling

CJ Calzado et al.

JOURNAL OF CHEMICAL PHYSICS (2002)