The D alton quantum chemistry program system
Dalton is a powerful general‐purpose program system for the study of molecular electronic
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …
Recent advances in wave function-based methods of molecular-property calculations
Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
Computation of full infrared (IR) and Raman spectra (including absolute intensities and
transition energies) for medium-and large-sized molecular systems beyond the harmonic …
transition energies) for medium-and large-sized molecular systems beyond the harmonic …
A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational …
A general formulation to compute anharmonic vibrational averages and transition properties
at the second-order of perturbation theory is derived from the Rayleigh-Schrödinger …
at the second-order of perturbation theory is derived from the Rayleigh-Schrödinger …
Geometries of third-row transition-metal complexes from density-functional theory
M Buhl, C Reimann, DA Pantazis… - Journal of chemical …, 2008 - ACS Publications
A set of 41 metal− ligand bond distances in 25 third-row transition-metal complexes, for
which precise structural data are known in the gas phase, is used to assess optimized and …
which precise structural data are known in the gas phase, is used to assess optimized and …
General perturbative approach for spectroscopy, thermodynamics, and kinetics: Methodological background and benchmark studies
A general second-order perturbative approach based on resonance-and threshold-free
computations of vibrational properties is introduced and validated. It starts from the …
computations of vibrational properties is introduced and validated. It starts from the …
Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy
Full article: Quantum-chemical calculation of spectroscopic parameters for rotational
spectroscopy Skip to Main Content Taylor and Francis Online homepage Taylor and Francis …
spectroscopy Skip to Main Content Taylor and Francis Online homepage Taylor and Francis …
Hydrogen-bonding effects on infrared spectra from anharmonic computations: uracil–water complexes and uracil dimers
Hydrogen-bonding interactions lead to significant changes in the infrared (IR) spectrum, like
frequency shifts of the order of magnitude of hundreds of cm–1 and increases of IR intensity …
frequency shifts of the order of magnitude of hundreds of cm–1 and increases of IR intensity …
Computing chiroptical properties with first‐principles theoretical methods: background and illustrative examples
J Autschbach - Chirality: The Pharmacological, Biological, and …, 2009 - Wiley Online Library
This “tutorial style” review outlines the theoretical foundation for computations of chiroptical
properties for optically active molecules. The formalism covers electronic and vibrational CD …
properties for optically active molecules. The formalism covers electronic and vibrational CD …
Theory and computation of nuclear magnetic resonance parameters
J Vaara - Physical Chemistry Chemical Physics, 2007 - pubs.rsc.org
The art of quantum chemical electronic structure calculation has over the last 15 years
reached a point where systematic computational studies of magnetic response properties …
reached a point where systematic computational studies of magnetic response properties …