First-order properties for triplet excited states in the approximated coupled cluster model CC2 using an explicitly spin coupled basis

2002 ◽  
Vol 116 (13) ◽  
pp. 5401-5410 ◽  
Author(s):  
Christof Hättig ◽  
Andreas Köhn ◽  
Kasper Hald
Keyword(s):  
Excited States ◽  
Cluster Model ◽  
Coupled Cluster ◽  
First Order ◽  
Triplet Excited States

Energies and Dipole Moments of Excited States of Ozone and Ozone Radical Cation Using Fock Space Multireference Coupled-Cluster Analytical Response Approach

2003 ◽  
Vol 68 (1) ◽  
pp. 47-60 ◽  
Author(s):  
Devarajan Ajitha ◽  
Kimihiko Hirao ◽  
Sourav Pal
Keyword(s):  
Excited States ◽  
Radical Cation ◽  
Ground State ◽  
Fock Space ◽  
Dipole Moments ◽  
Cation Radical ◽  
Coupled Cluster ◽  
Complete Active Space ◽  
Triplet Excited States ◽  
Ground State Geometry

Using the Fock space multireference coupled-cluster (FS-MRCC) analytical linear response approach, we report the dipole moments of low-lying singlet and triplet excited states of ozone. The low-lying singlet and triplet excited states are calculated at the ground-state geometry and at the adiabatic geometry for the 1A2 and 1B1. For comparison we also calculate at the ground-state geometry the dipole moments of the 1A2, 1B1 and 1B2 using multireference configuration interaction (MRCI) with a bigger VQZ basis and complete active space. We also report as by-product the excitation energy values in the singles and doubles approximation. At the ground-state geometry we also report the energy and the dipole moments of the 2A1, 2A2 and 2B1 states of the ozone radical cation. The energy of the ozone cation radical is compared with the other correlated approaches. It matches well with the experimental values.

A theoretical study of low-lying singlet and triplet excited states of quinazoline, quinoxaline and phthalazine: insight into triplet formation

2017 ◽  
Vol 19 (21) ◽  
pp. 13828-13837 ◽  
Author(s):  
Mihajlo Etinski ◽  
Christel M. Marian
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Coupled Cluster ◽  
Triplet Excited States ◽  
Triplet Formation ◽  
Insight Into

Coupled-cluster based calculations on the ground and excited states of diazanaphthalenes provide insight into triplet formation.

Unconventional singlet fission materials

2021 ◽  
Author(s):  
Tobias Ullrich ◽  
Dominik Munz ◽  
Dirk M. Guldi
Keyword(s):  
Excited States ◽  
Singlet Fission ◽  
Triplet Excited States

Singlet fission (SF) is a photophysical downconversion pathway, in which a singlet excitation transforms into two triplet excited states.

Inclusion of the (T) triples correction into the linear-r12 corrected coupled-cluster model CCSD(R12)

2006 ◽  
Vol 106 (11) ◽  
pp. 2306-2317 ◽  
Author(s):  
Heike Fliegl ◽  
Christof Hättig ◽  
Wim Klopper
Keyword(s):  
Cluster Model ◽  
Coupled Cluster
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