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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

The Journal of chemical physics, 2020-06, Vol.152 (21), p.214115-214115

2020

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Benchmarks for electronically excited states: CASPT2, CC2, CCSD,and CC3

The Journal of chemical physics, 2008-04, Vol.128 (13), p.134110-134110-25

2008

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On the performance of HRPA(D) for NMR spin–spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds

The Journal of chemical physics, 2024-02, Vol.160 (6)

2024

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Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

The Journal of chemical physics, 2008-09, Vol.129 (10), p.104103-104103-14

2008

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Benchmarking Correlated Methods for Static and Dynamic Polarizabilities: The T145 Data Set Evaluated with RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2, and CCSD

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-05, Vol.125 (17), p.3785-3792

2021

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Benchmarks of electronically excited states: basis set effects on CASPT2 results

The Journal of chemical physics, 2010-11, Vol.133 (17), p.174318-174318

2010

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Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies

The Journal of chemical physics, 2024-05, Vol.160 (20)

2024

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Benchmarking doubles-corrected random-phase approximation methods for frequency dependent polarizabilities: Aromatic molecules calculated at the RPA, HRPA, RPA(D), HRPA(D), and SOPPA levels

The Journal of chemical physics, 2020-06, Vol.152 (23), p.234101-234101

2020

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A tale of two vectors: A Lanczos algorithm for calculating RPA mean excitation energies

The Journal of chemical physics, 2022-01, Vol.156 (1), p.014102-014102

2022

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Importance of Triples Contributions to NMR Spin–Spin Coupling Constants Computed at the CC3 and CCSDT Levels

Journal of chemical theory and computation, 2017-02, Vol.13 (2), p.696-709

2017

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Calculation of electric field gradients in Cd() model complexes of the CueR protein metal site

Physical chemistry chemical physics : PCCP, 2023-05, Vol.25 (17), p.12277-12283

2023

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Free Molecule Studies by Perturbed γ-γ Angular Correlation: A New Path to Accurate Nuclear Quadrupole Moments

Physical review letters, 2021-03, Vol.126 (10), p.103001-103001, Article 103001

2021

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Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg

The Journal of chemical physics, 2018-07, Vol.149 (4), p.044117-044117

2018

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A Physical Model of the Proton Radiation Belts of Jupiter inside Europa's Orbit

Journal of geophysical research. Space physics, 2018-05, Vol.123 (5), p.3512-3532

2018

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Divergences in classical and quantum linear response and equation of motion formulations

The Journal of chemical physics, 2024-09, Vol.161 (12)

2024

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Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) Methods

Journal of chemical theory and computation, 2020-05, Vol.16 (5), p.3006-3018

2020

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The Second-Order-Polarization-Propagator-Approximation (SOPPA) in a four-component spinor basis

The Journal of chemical physics, 2020-04, Vol.152 (13), p.134113-134113

2020

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The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

The Journal of chemical physics, 2024-03, Vol.160 (12)

2024

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Optimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d Atoms Sc–Zn

Journal of chemical theory and computation, 2011-12, Vol.7 (12), p.4077-4087

2011

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NMR parameters of FNNF as a test for coupled-cluster methods: CCSDT shielding and CC3 spin-spin coupling

Physical chemistry chemical physics : PCCP, 2020-09, Vol.22 (37), p.2135-21359

2020

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Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3

Journal of chemical theory and computation, 2009-03, Vol.5 (3), p.555-564

2009

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Indirect nuclear spin–spin couplings with third-order contributions added to the SOPPA method

The Journal of chemical physics, 2023-03, Vol.158 (12), p.124118-124118

2023

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On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in water

Molecular physics, 2017-01, Vol.115 (1-2), p.144-160

2017

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Pople Style Basis Sets for the Calculation of NMR Spin–Spin Coupling Constants: the 6-31G-J and 6-311G-J Basis Sets

Journal of chemical theory and computation, 2011-12, Vol.7 (12), p.4070-4076

2011

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On the discrepancy between theory and experiment for the F―F spin―spin coupling constant of difluoroethyne

Physical chemistry chemical physics : PCCP, 2012-12, Vol.14 (47), p.16440-16447

2012

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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

Benchmarks for electronically excited states: CASPT2, CC2, CCSD,and CC3

On the performance of HRPA(D) for NMR spin–spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

Benchmarking Correlated Methods for Static and Dynamic Polarizabilities: The T145 Data Set Evaluated with RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2, and CCSD

Benchmarks of electronically excited states: basis set effects on CASPT2 results

Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies

Benchmarking doubles-corrected random-phase approximation methods for frequency dependent polarizabilities: Aromatic molecules calculated at the RPA, HRPA, RPA(D), HRPA(D), and SOPPA levels

A tale of two vectors: A Lanczos algorithm for calculating RPA mean excitation energies

Importance of Triples Contributions to NMR Spin–Spin Coupling Constants Computed at the CC3 and CCSDT Levels

Calculation of electric field gradients in Cd() model complexes of the CueR protein metal site

Free Molecule Studies by Perturbed γ-γ Angular Correlation: A New Path to Accurate Nuclear Quadrupole Moments

Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg

A Physical Model of the Proton Radiation Belts of Jupiter inside Europa's Orbit

Divergences in classical and quantum linear response and equation of motion formulations

Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) Methods

The Second-Order-Polarization-Propagator-Approximation (SOPPA) in a four-component spinor basis

The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

Optimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d Atoms Sc–Zn

NMR parameters of FNNF as a test for coupled-cluster methods: CCSDT shielding and CC3 spin-spin coupling

Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3

Indirect nuclear spin–spin couplings with third-order contributions added to the SOPPA method

On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in water

Pople Style Basis Sets for the Calculation of NMR Spin–Spin Coupling Constants: the 6-31G-J and 6-311G-J Basis Sets

On the discrepancy between theory and experiment for the F―F spin―spin coupling constant of difluoroethyne

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