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

Second Order ◽

Spin Component ◽

Excitation Energies ◽

Order Algebraic ◽

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.

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

10.26434/chemrxiv.10059974 ◽

2019 ◽

Author(s):

Attila Tajti ◽

Levente Tulipan ◽

Péter Szalay

Keyword(s):

Potential Energy ◽

Excited States ◽

Canonical Form ◽

Second Order ◽

Spin Component ◽

Excitation Energies ◽

Order Algebraic ◽

Accuracy of Spin-Component-Scaled CC2 Excitation Energies and Potential Energy Surfaces

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00676 ◽

2019 ◽

Vol 15 (10) ◽

pp. 5523-5531 ◽

Cited By ~ 10

Author(s):

Attila Tajti ◽

Péter G. Szalay

Keyword(s):

Potential Energy ◽

Spin Component ◽

Excitation Energies ◽

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

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b01065 ◽

2019 ◽

Vol 16 (1) ◽

pp. 468-474 ◽

Cited By ~ 3

Author(s):

Attila Tajti ◽

Levente Tulipán ◽

Péter G. Szalay

Keyword(s):

Potential Energy ◽

Spin Component ◽

Excitation Energies ◽

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

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.7b11400 ◽

2017 ◽

Vol 121 (51) ◽

pp. 9728-9735 ◽

Cited By ~ 4

Author(s):

Yinan Shu ◽

Kelsey A. Parker ◽

Donald G. Truhlar

Keyword(s):

Potential Energy ◽

Excitation Energies ◽

Vertical Excitation ◽

Dual Functional ◽

Energy Surfaces ◽

Vertical Excitation Energies

Ab initio calculations on the excited states of Na3 cluster to explore beyond Born-Oppenheimer theories: Adiabatic to diabatic potential energy surfaces and nuclear dynamics

The Journal of Chemical Physics ◽

10.1063/1.3609247 ◽

2011 ◽

Vol 135 (3) ◽

pp. 034107 ◽

Cited By ~ 33

Author(s):

Amit Kumar Paul ◽

Somrita Ray ◽

Debasis Mukhopadhyay ◽

Satrajit Adhikari

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Excited States ◽

Nuclear Dynamics ◽

Vibronic Interactions and the Jahn-Teller Effect - Progress in Theoretical Chemistry and Physics ◽

Adiabatic to Diabatic Transformation and Nuclear Dynamics on Diabatic Hamiltonian Constructed by Using Ab Initio Potential Energy Surfaces and Non-adiabatic Coupling Terms for Excited States of Sodium Trimer

10.1007/978-94-007-2384-9_15 ◽

2011 ◽

pp. 281-299

Author(s):

Amit Kumar Paul ◽

Somrita Ray ◽

Satrajit Adhikari

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Excited States ◽

Nuclear Dynamics ◽

Coupling Terms ◽

ChemInform Abstract: EXCITED STATES AND PHOTOCHEMISTRY OF SATURATED MOLECULES. 11. POTENTIAL ENERGY SURFACES IN LOW-LYING STATES OF ETHANE

Chemischer Informationsdienst ◽

10.1002/chin.198304062 ◽

1983 ◽

Vol 14 (4) ◽

Author(s):

J. W. CALDWELL ◽

M. S. GORDON

Keyword(s):

Potential Energy ◽

Excited States ◽

Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations

Physical Chemistry Chemical Physics ◽

10.1039/c9cp04452c ◽

2019 ◽

Vol 21 (39) ◽

pp. 21761-21775 ◽

Cited By ~ 6

Author(s):

Diptarka Hait ◽

Adam Rettig ◽

Martin Head-Gordon

Keyword(s):

Excited State ◽

Potential Energy ◽

Excited States ◽

Single Bond ◽

State Potential ◽

Energy Surfaces ◽

Single Bonds

HF/DFT orbitals spin-polarize when single bonds are stretched past the Coulson–Fischer point. We report unphysical features in the excited state potential energy surfaces predicted by CIS/TDDFT in this regime, and characterize their origin.