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Multiconfigurational Quantum Chemistry

1, 2016

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Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory

Journal of chemical theory and computation, 2016-04, Vol.12 (4), p.1647-1655

2016

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A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)

Chemical physics letters, 2004-09, Vol.396 (1), p.142-149

2004

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Exploring the Actinide−Actinide Bond: Theoretical Studies of the Chemical Bond in Ac2, Th2, Pa2, and U2

Journal of the American Chemical Society, 2006-12, Vol.128 (51), p.17000-17006

2006

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Calculation of EPR g Tensors for Transition-Metal Complexes Based on Multiconfigurational Perturbation Theory (CASPT2)

Chemphyschem, 2007-08, Vol.8 (12), p.1803-1815

2007

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Parallelization of a multiconfigurational perturbation theory

Journal of computational chemistry, 2013-08, Vol.34 (22), p.1937-1948

2013

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The restricted active space (RAS) state interaction approach with spin–orbit coupling

Chemical physics letters, 2002-05, Vol.357 (3), p.230-240

2002

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Relativistic quantum chemistry: the multiconfigurational approach

Physical chemistry chemical physics : PCCP, 2004, Vol.6 (11), p.2919-2927

2004

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MOLCAS: a program package for computational chemistry

Computational materials science, 2003-10, Vol.28 (2), p.222-239

2003

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Non-radiative decay and fragmentation in water molecules after 1a1−14a1 excitation and core ionization studied by electron-energy-resolved electron–ion coincidence spectroscopy

The Journal of chemical physics, 2020-02, Vol.152 (7), p.074302-074302

2020

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New relativistic ANO basis sets for actinide atoms

Chemical physics letters, 2005, Vol.409 (4), p.295-299

2005

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The binatural orbitals of electronic transitions

Molecular physics, 2012-10, Vol.110 (19-20), p.2455-2464

2012

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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Journal of computational chemistry, 2016-02, Vol.37 (5), p.506-541

2016

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The restricted active space followed by second-order perturbation theory method: theory and application to the study of CuO2 and Cu2O2 systems

The Journal of chemical physics, 2008-05, Vol.128 (20), p.204109-204109

2008

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Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of Co(III)(diiminato)(NPh)

Journal of chemical theory and computation, 2008-05, Vol.4 (5), p.694-702

2008

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New Relativistic ANO Basis Sets for Transition Metal Atoms

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-07, Vol.109 (29), p.6575-6579

2005

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Superior Photoprotective Motifs and Mechanisms in Eumelanins Uncovered

Journal of the American Chemical Society, 2014-08, Vol.136 (33), p.11626-11635

2014

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Software News and Update MOLCAS 7: The Next Generation

Journal of computational chemistry, 2010, Vol.31 (1), p.224-247

2010

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New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-11, Vol.112 (45), p.11431-11435

2008

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Electric multipole moment fluctuations in polar liquids

The Journal of chemical physics, 2009-03, Vol.130 (12), p.124521-124521-6

2009

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Theoretical characterization of the lowest-energy absorption band of pyrrole

The Journal of chemical physics, 2002-05, Vol.116 (17), p.7526-7536

2002

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Role of electronic curve crossing of benzene S1 state in the photodissociation of aryl halides, effect of fluorination: RASSI-SO MS-CASPT2 study

International journal of quantum chemistry, 2009, Vol.109 (9), p.1962-1974

2009

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Relativistic and correlated calculations on the ground and excited states of ThO

The Journal of chemical physics, 2003-07, Vol.119 (2), p.798-805

2003

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Non-radiative decay and fragmentation in water molecules after 1 a 1 -1 4 a 1 excitation and core ionization studied by electron-energy-resolved electron–ion coincidence spectroscopy

The Journal of chemical physics, 2020-02, Vol.152 (7)

2020

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Multiconfiguration perturbation theory with imaginary level shift

Chemical physics letters, 1997-08, Vol.274 (1), p.196-204

1997

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Multiconfigurational Quantum Chemistry

Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory

A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)

Exploring the Actinide−Actinide Bond: Theoretical Studies of the Chemical Bond in Ac2, Th2, Pa2, and U2

Calculation of EPR g Tensors for Transition-Metal Complexes Based on Multiconfigurational Perturbation Theory (CASPT2)

Parallelization of a multiconfigurational perturbation theory

The restricted active space (RAS) state interaction approach with spin–orbit coupling

Relativistic quantum chemistry: the multiconfigurational approach

MOLCAS: a program package for computational chemistry

Non-radiative decay and fragmentation in water molecules after 1a1−14a1 excitation and core ionization studied by electron-energy-resolved electron–ion coincidence spectroscopy

New relativistic ANO basis sets for actinide atoms

The binatural orbitals of electronic transitions

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

The restricted active space followed by second-order perturbation theory method: theory and application to the study of CuO2 and Cu2O2 systems

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of Co(III)(diiminato)(NPh)

New Relativistic ANO Basis Sets for Transition Metal Atoms

Superior Photoprotective Motifs and Mechanisms in Eumelanins Uncovered

Software News and Update MOLCAS 7: The Next Generation

New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3

Electric multipole moment fluctuations in polar liquids

Theoretical characterization of the lowest-energy absorption band of pyrrole

Role of electronic curve crossing of benzene S1 state in the photodissociation of aryl halides, effect of fluorination: RASSI-SO MS-CASPT2 study

Relativistic and correlated calculations on the ground and excited states of ThO

Non-radiative decay and fragmentation in water molecules after 1 a 1 -1 4 a 1 excitation and core ionization studied by electron-energy-resolved electron–ion coincidence spectroscopy

Multiconfiguration perturbation theory with imaginary level shift

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