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Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies: Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-10, Vol.113 (43), p.11995-12012

2009

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Ab Initio Calculation of the Electronic Spectrum of Azobenzene Dyes and Its Impact on the Design of Optical Data Storage Materials

Journal of the American Chemical Society, 2000-04, Vol.122 (14), p.3482-3487

2000

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The accurate determination of molecular equilibrium structures

The Journal of chemical physics, 2001-04, Vol.114 (15), p.6548-6556

2001

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Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations

The Journal of chemical physics, 2000-06, Vol.112 (21), p.9229-9242

2000

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Vibrational Raman optical activity calculations using London atomic orbitals

Faraday discussions, 1994, Vol.99, p.165-180

1994

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Highly accurate calculations of molecular electronic structure

Journal of physics. B, Atomic, molecular, and optical physics, 1999-07, Vol.32 (13), p.R103-R130

1999

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The accuracy of molecular dipole moments in standard electronic structure calculations

Chemical physics letters, 2000-03, Vol.319 (5), p.563-568

2000

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Ab Initio Calculations and Display of Enantiomeric and Nonenantiomeric Anisotropic Circular Dichroism: The Lowest π → π Excitation in Butadiene, Cyclohexadiene, and Methyl-Substituted Cyclohexadienes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-12, Vol.104 (48), p.11362-11370

2000

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The Dalton quantum chemistry program system

Wiley interdisciplinary reviews. Computational molecular science, 2014-05, Vol.4 (3), p.269-284

2014

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Coupled-cluster singles, doubles and triples (CCSDT) calculations of atomization energies

Chemical physics letters, 2000-01, Vol.317 (1), p.116-122

2000

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The vibrational g-factor of dihydrogen from theoretical calculation and analysis of vibration-rotational spectra

Physical chemistry chemical physics : PCCP, 2005-04, Vol.7 (8), p.1747-1758

2005

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Hartree-Fock limit magnetizabilities from London orbitals

The Journal of chemical physics, 1993-09, Vol.99 (5), p.3847-3859

1993

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Five-membered rings as diazo components in optical data storage devices: an ab initio investigation of the lowest singlet excitation energies

Chemical physics letters, 2000-07, Vol.325 (1), p.115-119

2000

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Magnetizability of Hydrocarbons

Journal of the American Chemical Society, 1994-11, Vol.116 (22), p.10135-10140

1994

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Molecular equilibrium structures from experimental rotational constants and calculated vibration–rotation interaction constants

The Journal of chemical physics, 2002-04, Vol.116 (15), p.6482-6496

2002

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Ab initio calculations on 2-imidazolyl-2-thiazolyl azo compounds – an investigation of potential near-infrared absorbing structures

Chemical physics letters, 2001-07, Vol.343 (1), p.171-177

2001

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Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene

The Journal of chemical physics, 2000-03, Vol.112 (9), p.4173-4185

2000

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Accuracy of spectroscopic constants of diatomic molecules from ab initio calculations

The Journal of chemical physics, 2003-02, Vol.118 (6), p.2539-2549

2003

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Basis set convergence and correlation effects in vibrational circular dichroism calculations using London atomic orbitals

Faraday discussions, 1994, Vol.99, p.121-129

1994

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Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals

The Journal of chemical physics, 1994-06, Vol.100 (11), p.8178-8185

1994

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The D alton quantum chemistry program system

Wiley interdisciplinary reviews. Computational molecular science, 2014-05, Vol.4 (3), p.269-284

2014

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Gauge-origin independent multiconfigurational self-consistent-field theory for vibrational circular dichroism

The Journal of chemical physics, 1993-06, Vol.98 (11), p.8873-8887

1993

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A second-order doubles correction to excitation energies in the random-phase approximation

Chemical physics letters, 1998-02, Vol.284 (1), p.47-55

1998

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Ab Initio Calculations of Atomic Polar and Axial Tensors Using the Localized Orbital/Local Origin (LORG) Approach

Journal of physical chemistry (1952), 1995-11, Vol.99 (48), p.17359-17363

1995

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Accurate magnetizabilities of the isoelectronic series BeH−, BH, and CH+. The MCSCF-GIAO approach

Chemical physics, 1995-06, Vol.195 (1-3), p.157-169

1995

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Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies: Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons

Ab Initio Calculation of the Electronic Spectrum of Azobenzene Dyes and Its Impact on the Design of Optical Data Storage Materials

The accurate determination of molecular equilibrium structures

Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations

Vibrational Raman optical activity calculations using London atomic orbitals

Highly accurate calculations of molecular electronic structure

The accuracy of molecular dipole moments in standard electronic structure calculations

Ab Initio Calculations and Display of Enantiomeric and Nonenantiomeric Anisotropic Circular Dichroism: The Lowest π → π Excitation in Butadiene, Cyclohexadiene, and Methyl-Substituted Cyclohexadienes

The Dalton quantum chemistry program system

Coupled-cluster singles, doubles and triples (CCSDT) calculations of atomization energies

The vibrational g-factor of dihydrogen from theoretical calculation and analysis of vibration-rotational spectra

Hartree-Fock limit magnetizabilities from London orbitals

Five-membered rings as diazo components in optical data storage devices: an ab initio investigation of the lowest singlet excitation energies

Magnetizability of Hydrocarbons

Molecular equilibrium structures from experimental rotational constants and calculated vibration–rotation interaction constants

Ab initio calculations on 2-imidazolyl-2-thiazolyl azo compounds – an investigation of potential near-infrared absorbing structures

Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene

Accuracy of spectroscopic constants of diatomic molecules from ab initio calculations

Basis set convergence and correlation effects in vibrational circular dichroism calculations using London atomic orbitals

Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals

The D alton quantum chemistry program system

Gauge-origin independent multiconfigurational self-consistent-field theory for vibrational circular dichroism

A second-order doubles correction to excitation energies in the random-phase approximation

Ab Initio Calculations of Atomic Polar and Axial Tensors Using the Localized Orbital/Local Origin (LORG) Approach

Accurate magnetizabilities of the isoelectronic series BeH−, BH, and CH+. The MCSCF-GIAO approach

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