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Multiconfigurational Quantum Chemistry

1, 2016

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On the Analysis of the Cr−Cr Multiple Bond in Several Classes of Dichromium Compounds

Inorganic chemistry, 2010-06, Vol.49 (11), p.5216-5222

2010

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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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A Theoretical Study of the Structure of Tricarbonatodioxouranate

Inorganic chemistry, 2001-06, Vol.40 (13), p.2976-2978

2001

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Theoretical Study of the Electronic Spectrum of Cytosine

Journal of the American Chemical Society, 1995-02, Vol.117 (7), p.2089-2095

1995

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Quantum chemical calculations of the reorganization energy of blue‐copper proteins

Protein science, 1998-12, Vol.7 (12), p.2659-2668

1998

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A theoretical investigation of valence and Rydberg electronic states of acrolein

The Journal of chemical physics, 2003-12, Vol.119 (23), p.12323-12334

2003

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Second-order perturbation theory with a complete active space self-consistent field reference function

The Journal of chemical physics, 1992-01, Vol.96 (2), p.1218-1226

1992

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Ab initio characterization of C5

The Journal of chemical physics, 2007-10, Vol.127 (15), p.154318-154318

2007

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Towards an accurate molecular orbital theory for excited states : ethene, butadiene, and hexatriene

The Journal of chemical physics, 1993-02, Vol.98 (4), p.3151-3162

1993

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Vibrational frequencies of ozone : a multiconfigurational approach

The Journal of chemical physics, 1992-10, Vol.97 (8), p.5568-5577

1992

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On the role of strain in blue copper proteins

Journal of biological inorganic chemistry, 2000-10, Vol.5 (5), p.565-574

2000

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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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Excitation energies in the nickel atom studied with the complete active space SCF method and second-order perturbation theory

Chemical physics letters, 1992-04, Vol.191 (6), p.507-514

1992

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Multiconfigurational second-order perturbation theory: A test of geometries and binding energies

International journal of quantum chemistry, 1993, Vol.45 (6), p.591-607

1993

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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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Quantum chemical calculations show that the uranium molecule U 2 has a quintuple bond

Nature, 2005-02, Vol.433 (7028), p.848-851

2005

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Electronic Spectra of Phenylcyclopropane and Cumene Cation Radicals: Interplay of Experiment and Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-11, Vol.102 (45), p.8979-8987

1998

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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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Multiconfigurational second order perturbation theory applied to the calculation of electronic spectra of conjugated systems

Pure and applied chemistry, 1993-01, Vol.65 (8), p.1693-1698

1993

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A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]: trans-Bent versus Linear Geometry

Angewandte Chemie (International ed.), 2006-06, Vol.45 (23), p.3804-3807

2006

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Theoretical study of the electronic spectra of cyclopentadiene, pyrrole, and furan

Journal of the American Chemical Society, 1993-07, Vol.115 (14), p.6184-6197

1993

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Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces

The Journal of chemical physics, 1988-08, Vol.89 (4), p.2185-2192

1988

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Towards an accurate molecular orbital theory for excited states: the benzene molecule

Chemical physics letters, 1992-04, Vol.192 (1), p.5-13

1992

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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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Multiconfigurational Quantum Chemistry

On the Analysis of the Cr−Cr Multiple Bond in Several Classes of Dichromium Compounds

MOLCAS: a program package for computational chemistry

A Theoretical Study of the Structure of Tricarbonatodioxouranate

Theoretical Study of the Electronic Spectrum of Cytosine

Quantum chemical calculations of the reorganization energy of blue‐copper proteins

A theoretical investigation of valence and Rydberg electronic states of acrolein

Second-order perturbation theory with a complete active space self-consistent field reference function

Ab initio characterization of C5

Towards an accurate molecular orbital theory for excited states : ethene, butadiene, and hexatriene

Vibrational frequencies of ozone : a multiconfigurational approach

On the role of strain in blue copper proteins

New Relativistic ANO Basis Sets for Transition Metal Atoms

Excitation energies in the nickel atom studied with the complete active space SCF method and second-order perturbation theory

Multiconfigurational second-order perturbation theory: A test of geometries and binding energies

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

Quantum chemical calculations show that the uranium molecule U 2 has a quintuple bond

Electronic Spectra of Phenylcyclopropane and Cumene Cation Radicals: Interplay of Experiment and Theory

Relativistic quantum chemistry: the multiconfigurational approach

Multiconfigurational second order perturbation theory applied to the calculation of electronic spectra of conjugated systems

A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]: trans-Bent versus Linear Geometry

Theoretical study of the electronic spectra of cyclopentadiene, pyrrole, and furan

Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces

Towards an accurate molecular orbital theory for excited states: the benzene molecule

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

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