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Multiconfigurational Quantum Chemistry

1, 2016

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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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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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Ab initio characterization of C5

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

2007

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The Cupric Geometry of Blue Copper Proteins is not Strained

Journal of molecular biology, 1996-08, Vol.261 (4), p.586-596

1996

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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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A theoretical study of the spin-forbidden reaction Fe(CO)4+CO → Fe(CO)5

Molecular physics, 2006-03, Vol.104 (5-7), p.1123-1131

2006

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The nature of the bonding in XCO for X = Fe, Ni, and Cu

The Journal of chemical physics, 1986-07, Vol.85 (1), p.354-364

1986

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The Cr2 potential energy curve studied with multiconfigurational second-order perturbation theory

Chemical physics letters, 1994-12, Vol.230 (4-5), p.391-397

1994

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Dual Photon Absorptiometry in Lumbar Vertebrae Evaluation of the baseline error

Acta Radiologica: Oncology, 1980, Vol.19 (2), p.111-114

1980

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Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions. II : Second row atoms

Theoretica Chimica Acta, 1991-11, Vol.79 (6), p.419-432

1991

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Ab initio rotation-vibration energies and intensities for the HNC + molecule

Journal of molecular spectroscopy, 1992, Vol.153 (1), p.240-254

1992

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Dual Photon Absorptiometry in Lumbar Vertebrae Ii. Precision and Reproducibility

Acta oncologica, 1975, Vol.14 (3), p.291-303

Roos, B. O.

1975

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A theoretical study of the electronic spectrum of cis-stilbene

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 1999-03, Vol.55 (3), p.433-446

1999

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Dual Photon Absorptiometky in Lumbar Vertebrae: I. Theory and Method

Acta oncologica, 1974, Vol.13 (3), p.266-280

1974

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The ab initio calculation of inner sphere reorganization energies of inorganic redox couples

Journal of the American Chemical Society, 1993-04, Vol.115 (7), p.2898-2902

1993

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Development of Osteopenia in the Fourth Lumbar Vertebra During Prolonged Bed Rest After Operation for Scoliosis

Acta orthopaedica, 1975, Vol.46 (4), p.621-630

1975

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A CASSCF-CCI study of the valence and lower excited states of the benzene molecule

The Journal of chemical physics, 1987-02, Vol.86 (3), p.1458-1466

1987

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A theoretical study of the collinear reaction F+H2→HF+H using multiconfigurational second-order perturbation theory (CASPT2)

Chemical physics, 1993-04, Vol.171 (1-2), p.107-118

1993

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The electron affinity of NH2 : a restricted active-space SCF multi-reference CI study

Chemical physics letters, 1991-09, Vol.184 (4), p.346-352

1991

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An ab initio quantum chemical study of vertically excited singlet states of pyrimidine

Chemical physics, 1992-05, Vol.162 (2), p.359-367

1992

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An ab intio study of the electron affinity of O2

Chemical physics letters, 1993, Vol.204 (3-4), p.323-332

1993

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A CAS SCF CI study of the 1Σg+ and 3Πu states of the C2 molecule and the 4Σg- and 2Πu states of the C2+ ion

Chemical physics, 1987, Vol.118 (3), p.345-355

1987

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A restricted active space self-consistent field and multireference configuration interaction study of the lifetime of the A 3Π state of SO

The Journal of chemical physics, 1992, Vol.96 (1), p.504-512

1992

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An ab initio CASSCF study of the photolytical formation and decomposition of oxathiirane

Journal of the American Chemical Society, 1984-03, Vol.106 (6), p.1557-1561

1984

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Multiconfigurational Quantum Chemistry

MOLCAS: a program package for computational chemistry

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

Ab initio characterization of C5

The Cupric Geometry of Blue Copper Proteins is not Strained

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

A theoretical study of the spin-forbidden reaction Fe(CO)4+CO → Fe(CO)5

The nature of the bonding in XCO for X = Fe, Ni, and Cu

The Cr2 potential energy curve studied with multiconfigurational second-order perturbation theory

Dual Photon Absorptiometry in Lumbar Vertebrae Evaluation of the baseline error

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions. II : Second row atoms

Ab initio rotation-vibration energies and intensities for the HNC + molecule

Dual Photon Absorptiometry in Lumbar Vertebrae Ii. Precision and Reproducibility

A theoretical study of the electronic spectrum of cis-stilbene

Dual Photon Absorptiometky in Lumbar Vertebrae: I. Theory and Method

The ab initio calculation of inner sphere reorganization energies of inorganic redox couples

Development of Osteopenia in the Fourth Lumbar Vertebra During Prolonged Bed Rest After Operation for Scoliosis

A CASSCF-CCI study of the valence and lower excited states of the benzene molecule

A theoretical study of the collinear reaction F+H2→HF+H using multiconfigurational second-order perturbation theory (CASPT2)

The electron affinity of NH2 : a restricted active-space SCF multi-reference CI study

An ab initio quantum chemical study of vertically excited singlet states of pyrimidine

An ab intio study of the electron affinity of O2

A CAS SCF CI study of the 1Σg+ and 3Πu states of the C2 molecule and the 4Σg- and 2Πu states of the C2+ ion

A restricted active space self-consistent field and multireference configuration interaction study of the lifetime of the A 3Π state of SO

An ab initio CASSCF study of the photolytical formation and decomposition of oxathiirane

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