Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
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December 2011 |
MCSCF optimization through combined use of natural orbitals and the brillouin-levy-berthier theorem
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November 1979 |
Multiconfiguration wavefunctions for excited states. Selection of optimal configurations: The b 1 Σ + and d 1 Σ + states of NH
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February 1977 |
Optimization of orbitals for multiconfigurational reference states
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October 1978 |
A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method
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January 1980 |
General second order MCSCF theory: A density matrix directed algorithm
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July 1980 |
The Construction and Interpretation of Mcscf Wavefunctions
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October 1998 |
Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations
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November 2017 |
The self‐consistent electron pairs method for multiconfiguration reference state functions
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March 1982 |
Comparison of multireference configuration interaction potential energy surfaces for H + O2 → HO2: the effect of internal contraction
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December 2013 |
Columbus-a program system for advanced multireference theory calculations: The Columbus multireference program system
- Lischka, Hans; Müller, Thomas; Szalay, Péter G.
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 2
https://doi.org/10.1002/wcms.25
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January 2011 |
Many – Body Methods in Chemistry and Physics
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book
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January 2009 |
Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data
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October 2017 |
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table : Molcas 8
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November 2015 |
The multifacet graphically contracted function method. I. Formulation and implementation
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August 2014 |
Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function
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July 2013 |
Orbital Entanglement in Bond-Formation Processes
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June 2013 |
The Density Matrix Renormalization Group in Quantum Chemistry
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May 2011 |
On the spin and symmetry adaptation of the density matrix renormalization group method
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January 2008 |
Multireference Nature of Chemistry: The Coupled-Cluster View
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December 2011 |
Two-Electron Reduced Density Matrix as the Basic Variable in Many-Electron Quantum Chemistry and Physics
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August 2011 |
Canonical transformation theory for multireference problems
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May 2006 |
Canonical transformation theory from extended normal ordering
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September 2007 |
Atomic self-consistent-field program by the basis set expansion method: Columbus version
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journal
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August 2005 |
SCF theory for excited states: I. Optimal orbitals for the states of a configuration
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November 1974 |
The Graphical Unitary Group Approach and Its Application to Direct Configuration Interaction Calculations
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book
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January 1981 |
Hamiltonian Matrix and Reduced Density Matrix Construction with Nonlinear Wave Functions
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July 2006 |
The accuracy of molecular bond lengths computed by multireference electronic structure methods
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June 2008 |
Localized Atomic and Molecular Orbitals
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July 1963 |
Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces
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August 1988 |
Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. I. Method
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November 2003 |
Analytic MRCI gradient for excited states: formalism and application to the n-π∗ valence- and n-(3s,3p) Rydberg states of formaldehyde
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June 2002 |
On the evaluation of analytic energy derivatives for correlated wave functions
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December 1984 |
The evaluation of spin-density matrices within the graphically contracted function method
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December 2009 |
Wave function analysis with Shavitt graph density in the graphically contracted function method
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July 2014 |
Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems
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December 1974 |
Optimization of nonlinear wave function parameters
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January 2006 |
Atomic self-consistent-field program by the basis set expansion method: Columbus version
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journal
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August 2012 |
Orbital entanglement in bond-formation processes
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text
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January 2013 |