We present a new implementation of general excitation rank coupled cluster theory for electronically excited states based on the single-reference multi-reference formalism. The method may include active-space selected and/or general higher excitations by means of the general active space concept. It may employ molecular integrals over the four-component Lévy-Leblond Hamiltonian or the relativistic spin-orbit-free four-component Hamiltonian of Dyall. In an initial application to ground- and excited states of the scandium monohydride molecule we report spectroscopic constants using basis sets of up to quadruple-zeta quality and up to full iterative triple excitations in the cluster operators. Effects due to spin-orbit interaction are evaluated using two-component multi-reference configuration interaction for assessing the accuracy of the coupled cluster results.
Skip Nav Destination
Article navigation
21 November 2013
Research Article|
November 19 2013
General active space commutator-based coupled cluster theory of general excitation rank for electronically excited states: Implementation and application to ScH
Mickaël Hubert;
Mickaël Hubert
1Laboratoire de Chimie et Physique Quantiques, IRSAMC,
Université Paul Sabatier Toulouse III
, 118 Route de Narbonne, F-31062 Toulouse, France
Search for other works by this author on:
Jeppe Olsen;
Jeppe Olsen
2Theoretical Chemistry, Langelandsgade 140,
Aarhus University
, DK-8000 Århus C, Denmark
Search for other works by this author on:
Jessica Loras;
Jessica Loras
1Laboratoire de Chimie et Physique Quantiques, IRSAMC,
Université Paul Sabatier Toulouse III
, 118 Route de Narbonne, F-31062 Toulouse, France
Search for other works by this author on:
Timo Fleig
Timo Fleig
1Laboratoire de Chimie et Physique Quantiques, IRSAMC,
Université Paul Sabatier Toulouse III
, 118 Route de Narbonne, F-31062 Toulouse, France
Search for other works by this author on:
J. Chem. Phys. 139, 194106 (2013)
Article history
Received:
June 26 2013
Accepted:
October 17 2013
Citation
Mickaël Hubert, Jeppe Olsen, Jessica Loras, Timo Fleig; General active space commutator-based coupled cluster theory of general excitation rank for electronically excited states: Implementation and application to ScH. J. Chem. Phys. 21 November 2013; 139 (19): 194106. https://doi.org/10.1063/1.4827638
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Sign in via your Institution
Sign in via your InstitutionPay-Per-View Access
$40.00
Citing articles via
Related Content
Photoionization study of CH 3 SCH 2 Cl formed in the reaction system Cl/Cl 2 /CH 3 SCH 3
J. Chem. Phys. (March 2001)
On the d bond in ScH
J. Chem. Phys. (May 1982)
The cryogenic system for the SCH and the 45 T hybrid at the NHMFL
AIP Conference Proceedings (June 2012)
Molecular bonding with scandium: Diatomics ScH, ScO, ScC, and ScN
J. Chem. Phys. (March 1988)
Very low threshold current GaAs–AlGaAs GRIN‐SCH lasers grown by MBE for OEIC applications
J. Vac. Sci. Technol. B (April 1984)