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Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3.
A benchmark set of 28 medium-sized organic molecules is assembled that covers the most important classes of chromophores including polyenes and other unsaturated aliphatic compounds, aromaticExpand
The Dalton quantum chemistry program system
Dalton is a powerful general‐purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational self‐consistent‐field, Møller–Plesset,Expand
Benchmarks for electronically excited states: time-dependent density functional theory and density functional theory based multireference configuration interaction.
Time-dependent density functional theory (TD-DFT) and DFT-based multireference configuration interaction (DFT/MRCI) calculations are reported for a recently proposed benchmark set of 28 medium-sizedExpand
Molecular Electromagnetism: A Computational Chemistry Approach
1. Introduction I QUANTUM MECHANICAL FUNDAMENTALS 2. The Schrodinger Equation in the Presence of Fields 3. Perturbation Theory II DEFINITION OF PROPERTIES 4. Electric Properties 5. MagneticExpand
The Mean Excitation Energy of Atomic Ions
Abstract A method for calculation of the mean excitation energies of atomic ions is presented, making the calculation of the energy deposition of fast ions to plasmas, warm, dense matter, and complexExpand
Five-membered rings as diazo components in optical data storage devices: an ab initio investigation of the lowest singlet excitation energies
Abstract The two lowest singlet excitation energies of 18 azo dyes have been studied by ab initio quantum-chemical methods within the second-order polarization propagator approximation (SOPPA).Expand
Benchmarks of electronically excited states: basis set effects on CASPT2 results.
Statistical evaluations of the performance of density functional theory (DFT) and semiempirical methods lead to the same ranking and very similar quantitative results for TBE-1 and Tbe-2, with slightly better performance measures with respect to T BE-2. Expand
Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD)
Abstract. We present correlated calculations of the indirect nuclear spin-spin coupling constants of HD, HF, H2O, CH4, C2H2, BH, AlH, CO and N2 at the level of the second-order polarizationExpand
Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3.
CCSDR(3) calculations of vertical excitation energies are reported for a set of 24 molecules and 121 excited valence singlet states from a recently published benchmark of organic molecules, finding it to be a very cost-effective accurate alternative to CC3. Expand
Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene
An atomic integral direct implementation of the second order polarization propagator approximation (SOPPA) for the calculation of electronic excitation energies and oscillator strengths is presented.Expand