Equilibrium geometry of the HCCN triplet ground state: Carbene or allene? An open‐shell coupled cluster study including connected triple excitations

1992 ◽  
Vol 96 (6) ◽  
pp. 4449-4452 ◽  
Author(s):  
Edward T. Seidl ◽  
Henry F. Schaefer
Keyword(s):  
Ground State ◽  
Open Shell ◽  
Coupled Cluster ◽  
Equilibrium Geometry ◽  
Triplet Ground State

scholarly journals Strategies for Computer-Aided Discovery of Novel Open-Shell Polymers

2021 ◽  
Author(s):  
Omri Abarbanel ◽  
Julisa Rozon ◽  
Geoffrey Hutchison
Keyword(s):  
Ground State ◽  
Conjugated Polymer ◽  
Density Functional ◽  
Singlet State ◽  
Density Functional Theory Calculations ◽  
Open Shell ◽  
Singlet Ground State ◽  
Functional Theory ◽  
Triplet Ground State ◽  
Homo Lumo

Organic π-conjugated polymers with a triplet ground state have been the focus of recent research for their interesting and unique electronic properties, arising from the presence of the two unpaired electrons. These polymers are usually built from alternating electron-donating and electron-accepting monomer pairs which lower the HOMO-LUMO gap and yield a triplet state instead of the typical singlet ground state. In this paper we use density functional theory calculations to explore the design rules that govern the creation of a ground state triplet conjugated polymer, and find that a small HOMO-LUMO gap in the singlet state is the best predictor for the existence of a triplet ground state, compared to previous use of pro-quinoidal character. This work can accelerate the discovery of new stable triplet materials by reducing the computa- tional resources needed for electronic-state calculations and the number of potential candidates for synthesis.

Analytic energy gradients for open-shell coupled-cluster singles and doubles (CCSD) calculations using restricted open-shell Hartree—Fock (ROHF) reference functions

1991 ◽  
Vol 182 (3-4) ◽  
pp. 207-215 ◽  
Author(s):  
Jürgen Gauss ◽  
Walter J. Lauderdale ◽  
John F. Stanton ◽  
John D. Watts ◽  
Rodney J. Bartlett
Keyword(s):  
Open Shell ◽  
Coupled Cluster ◽  
Hartree Fock ◽  
Reference Functions
Sign in / Sign up

Export Citation Format

Share Document