Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted HartreeFock Orbitals

doi 10.1021/acs.jctc.9b00535.s001

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Amanote Research

Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted HartreeFock Orbitals

Full Text

Abstract

Date

Authors

Publisher

Related search

Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT

The Π-Electronic Excitation Energies of Anthraquinone

Testing Time-Dependent Density Functional Theory With Depopulated Molecular Orbitals for Predicting Electronic Excitation Energies of Valence, Rydberg, and Charge-Transfer States and Potential Energies Near a Conical Intersection

Accuracy Assessment of GW Starting Points for Calculating Molecular Excitation Energies Using the BetheSalpeter Formalism

Automatic Infection Detection Based on Electronic Medical Records

Consistent Methodology for Calculating Surface and Interface Energies

Local Complete Active Space Second-Order Perturbation Theory Using Pair Natural Orbitals (PNO-CASPT2)

Frontier Orbitals of Photosubstitutionally Active Ruthenium Complexes: An Experimental Study of the Spectator Ligands’ Electronic Properties Influence on Photoreactivity

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