Dual-Functional Tamm–Dancoff Approximation with Self-Interaction-Free Orbitals: Vertical Excitation Energies and Potential Energy Surfaces near an Intersection Seam

2017 ◽  
Vol 121 (51) ◽  
pp. 9728-9735 ◽  
Author(s):  
Yinan Shu ◽  
Kelsey A. Parker ◽  
Donald G. Truhlar
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Excitation Energies ◽  
Vertical Excitation ◽  
Dual Functional ◽  
Energy Surfaces ◽  
Vertical Excitation Energies

scholarly journals Accuracy of Spin-Component Scaled ADC(2) Excitation Energies and Potential Energy Surfaces

2019 ◽  
Author(s):  
Attila Tajti ◽  
Levente Tulipan ◽  
Péter Szalay
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
Canonical Form ◽  
Potential Energy Surfaces ◽  
Second Order ◽  
Spin Component ◽  
Excitation Energies ◽  
Order Algebraic ◽  
Energy Surfaces

In a recent paper of this Journal (Tajti and Szalay, JCTC 2019, 15, 5523) we have shown that failures of the CC2 method to describe Rydberg excited states, as well as potential energy surfaces of certain valence excited states can be cured by spin-component scaled (SCS) versions SCS-CC2 and SOS-CC2 by a large extent. In this paper, the related and popular Second Order Algebraic Diagrammatic Construction (ADC(2)) method and its SCS variants are inspected with the previously established methodology. The results reflect the similarity of the CC2 and ADC(2) models, showing identical problems in the case of the canonical form and the same improvement when spin-component-scaling is applied.

A CNDO/2 Calculation on the Reaction of Ground State Oxygen Atoms with Olefins

1974 ◽  
Vol 52 (2) ◽  
pp. 287-290 ◽  
Author(s):  
Seiichiro Koda
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Reaction Rate ◽  
Reaction Intermediates ◽  
Excitation Energies ◽  
Reaction Rate Constants ◽  
Molecular Orbital Study ◽  
Energy Surfaces ◽  
Oxygen Atoms

A molecular orbital study within the framework of the CNDO/2 method has been made of the reactions of ground state oxygen atoms with olefins. Calculated excitation energies confirm the existence of a certain correlation between those and the logarithm of the reaction rate constants. The location of minima in the simplified potential energy surfaces computed appear to correspond to the reaction intermediates suggested previously.

scholarly journals Accuracy of Spin-Component Scaled ADC(2) Excitation Energies and Potential Energy Surfaces

2019 ◽  
Author(s):  
Attila Tajti ◽  
Levente Tulipan ◽  
Péter Szalay
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
Canonical Form ◽  
Potential Energy Surfaces ◽  
Second Order ◽  
Spin Component ◽  
Excitation Energies ◽  
Order Algebraic ◽  
Energy Surfaces

In a recent paper of this Journal (Tajti and Szalay, JCTC 2019, 15, 5523) we have shown that failures of the CC2 method to describe Rydberg excited states, as well as potential energy surfaces of certain valence excited states can be cured by spin-component scaled (SCS) versions SCS-CC2 and SOS-CC2 by a large extent. In this paper, the related and popular Second Order Algebraic Diagrammatic Construction (ADC(2)) method and its SCS variants are inspected with the previously established methodology. The results reflect the similarity of the CC2 and ADC(2) models, showing identical problems in the case of the canonical form and the same improvement when spin-component-scaling is applied.

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