Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
Dynamics of resonant x-ray and Auger scattering
An overview of both experimental and theoretical results in the field of resonant scattering of
tunable soft and hard x-ray radiation is presented, with a main focus on the closely related …
tunable soft and hard x-ray radiation is presented, with a main focus on the closely related …
ExoMol molecular line lists XXX: a complete high-accuracy line list for water
OL Polyansky, AA Kyuberis, NF Zobov… - Monthly Notices of …, 2018 - academic.oup.com
ABSTRACT A new line list for HO is presented. This line list, which is called POKAZATEL,
includes transitions between rotational–vibrational energy levels up to 41 000 cm− 1 and is …
includes transitions between rotational–vibrational energy levels up to 41 000 cm− 1 and is …
[HTML][HTML] IUPAC critical evaluation of the rotational–vibrational spectra of water vapor, Part III: Energy levels and transition wavenumbers for H216O
J Tennyson, PF Bernath, LR Brown… - Journal of quantitative …, 2013 - Elsevier
This is the third of a series of articles reporting critically evaluated rotational–vibrational line
positions, transition intensities, and energy levels, with associated critically reviewed labels …
positions, transition intensities, and energy levels, with associated critically reviewed labels …
Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy
C Puzzarini, JF Stanton, J Gauss - International Reviews in …, 2010 - Taylor & Francis
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 …
Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets
Accurate extrapolation to the complete basis set (CBS) limit of valence correlation energies
calculated with explicitly correlated MP2-F12 and CCSD (T)-F12b methods have been …
calculated with explicitly correlated MP2-F12 and CCSD (T)-F12b methods have been …
The fourth age of quantum chemistry: molecules in motion
Developments during the last two decades in nuclear motion theory made it possible to
obtain variational solutions to the time-independent, nuclear-motion Schrödinger equation of …
obtain variational solutions to the time-independent, nuclear-motion Schrödinger equation of …
MARVEL: measured active rotational–vibrational energy levels
An algorithm is proposed, based principally on an earlier proposition of Flaud and co-
workers [Mol. Phys. 32 (1976) 499], that inverts the information contained in uniquely …
workers [Mol. Phys. 32 (1976) 499], that inverts the information contained in uniquely …
Toward black-box-type full-and reduced-dimensional variational (ro) vibrational computations
A black-box-type algorithm is presented for the variational computation of energy levels and
wave functions using a (ro) vibrational Hamiltonian expressed in an arbitrarily chosen body …
wave functions using a (ro) vibrational Hamiltonian expressed in an arbitrarily chosen body …
A global, high accuracy ab initio dipole moment surface for the electronic ground state of the water molecule
A highly accurate, global dipole moment surface (DMS) is calculated for the water molecule
using ab initio quantum chemistry methods. The new surface is named LTP2011 and is …
using ab initio quantum chemistry methods. The new surface is named LTP2011 and is …