Add to ORKGGaussian basis functons, routinely employed in molecular electronic structure calculations, can be combined with numerical grid-based functions in a discrete variable representation to provide an efficient method for computing molecular continuum wave functions. This approach, combined with exterior complex scaling, obviates the need for slowly convergent single-center expansions, and allows one to study a variety of electron-molecule collision problems. The method is illustrated by computation of various bound and continuum properties of H2+
All-electron electronic structure methods based on the linear combination of atomic orbitals method ...
The theoretical description of observables in attosecond pump-probe experiments requires a good repr...
We present high accuracy calculations of molecular systems in a basis of explicitly correlated gauss...
Gaussian basis functions, routinely employed in molecular electronic structure calculations, can be ...
We describe an approach for studying molecular photoionization with a hybrid basis that combines the...
A new approach for approximating the continuum wave functions for hydrogenic atoms with Gaussians b...
9The computation of high‐harmonic generation spectra by means of Gaussian basis sets in approaches p...
The continuum molecular orbitals arising from L-2 calculations using special polynomial Gaussian fun...
We present a method for calculating the continuum wave function in electron-molecule scattering for ...
Molecular continuum wavefunctions for Ha+ ion are obtained by means of numerical calculations with l...
We describe an approach for studying molecular photoionization with a hybrid basis that combines the...
We introduce a hybrid approach to applying the density matrix renormalization group to continuous sy...
International audienceSynopsis One particle atomic and molecular bound functions can be easily fitte...
The now well-established L2 techniques applied to the description of the electronic continuum of sma...
The calculation of the electronic structure of large systems by methods based on density functional ...
All-electron electronic structure methods based on the linear combination of atomic orbitals method ...
The theoretical description of observables in attosecond pump-probe experiments requires a good repr...
We present high accuracy calculations of molecular systems in a basis of explicitly correlated gauss...
Gaussian basis functions, routinely employed in molecular electronic structure calculations, can be ...
We describe an approach for studying molecular photoionization with a hybrid basis that combines the...
A new approach for approximating the continuum wave functions for hydrogenic atoms with Gaussians b...
9The computation of high‐harmonic generation spectra by means of Gaussian basis sets in approaches p...
The continuum molecular orbitals arising from L-2 calculations using special polynomial Gaussian fun...
We present a method for calculating the continuum wave function in electron-molecule scattering for ...
Molecular continuum wavefunctions for Ha+ ion are obtained by means of numerical calculations with l...
We describe an approach for studying molecular photoionization with a hybrid basis that combines the...
We introduce a hybrid approach to applying the density matrix renormalization group to continuous sy...
International audienceSynopsis One particle atomic and molecular bound functions can be easily fitte...
The now well-established L2 techniques applied to the description of the electronic continuum of sma...
The calculation of the electronic structure of large systems by methods based on density functional ...
All-electron electronic structure methods based on the linear combination of atomic orbitals method ...
The theoretical description of observables in attosecond pump-probe experiments requires a good repr...
We present high accuracy calculations of molecular systems in a basis of explicitly correlated gauss...