Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals

Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals.

We introduce the atomic valence active space (AVAS), a simple and well-defined automated technique for constructing active orbital spaces for use in multiconfiguration and multireference (MR) electronic structure calculations. Concretely, the technique constructs active molecular orbitals capable of describing all relevant electronic configurations emerging from a targeted set of atomic valence...

Atomic Orbitals from Compton Profiles *

für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...

Unit - I Lesson 1 Theory of Atomic and Molecular Orbitals

Efficient construction of nonorthogonal localized molecular orbitals in large systems.

Localized molecular orbitals (LMOs) are much more compact representations of electronic degrees of freedom than canonical molecular orbitals (CMOs). The most compact representation is provided by nonorthogonal localized molecular orbitals (NOLMOs), which are linearly independent but are not orthogonal. Both LMOs and NOLMOs are thus useful for linear-scaling calculations of electronic structures...

Photoionization of the valence orbitals of OH

We report the results of studies of the photoionization cross sections and asymmetry parameters for the 3u and 111' levels of OH, corresponding to the production of the A 11, c 111, a 1/l., b 1 :I.+, and X :I.molecular ions. The calculations employed multiplet-specific HartreeFock potentials and numerical photoelectron continuum orbitals, obtained using the iterative Schwinger variational metho...