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DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)

Author
Organization
Project
UGent GOA grant 01G00710
Project
HPC-UGent: the central High Performance Computing infrastructure of Ghent University
Project
European Community’s Seventh Framework Programme FP7(2007-2013), ERC grant 240483
Abstract
We use CheMPS2, our free open-source spin-adapted implementation of the density matrix renormalization group (DMRG) [Wouters et al., Comput. Phys. Commun. 185, 1501 (2014)], to study the lowest singlet, triplet, and quintet states of the oxo-Mn(Salen) complex. We describe how an initial approximate DMRG calculation in a large active space around the Fermi level can be used to obtain a good set of starting orbitals for subsequent complete-active-space or DMRG self-consistent field (CASSCF or DMRG-SCF) calculations. This procedure mitigates the need for a localization procedure, followed by a manual selection of the active space. Per multiplicity, the same active space of 28 electrons in 22 orbitals (28e, 22o) is obtained with the 6-31G*, cc-pVDZ, and ANO-RCC-VDZP basis sets (the latter with DKH2 scalar relativistic corrections). Our calculations provide new insight into the electronic structure of the quintet.

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MLA
Wouters, Sebastian et al. “DMRG-SCF Study of the Singlet, Triplet, and Quintet States of oxo-Mn(Salen).” Low-scaling and Unconventional Electronic Structure Techniques, Conference Abstracts. 2014. Print.
APA
Wouters, S., Bogaerts, T., Van Der Voort, P., Van Speybroeck, V., & Van Neck, D. (2014). DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen). Low-scaling and Unconventional Electronic Structure Techniques, Conference abstracts. Presented at the Low-scaling and Unconventional Electronic Structure Techniques (LUEST) conference 2014.
Chicago author-date
Wouters, Sebastian, Thomas Bogaerts, Pascal Van Der Voort, Veronique Van Speybroeck, and Dimitri Van Neck. 2014. “DMRG-SCF Study of the Singlet, Triplet, and Quintet States of oxo-Mn(Salen).” In Low-scaling and Unconventional Electronic Structure Techniques, Conference Abstracts.
Chicago author-date (all authors)
Wouters, Sebastian, Thomas Bogaerts, Pascal Van Der Voort, Veronique Van Speybroeck, and Dimitri Van Neck. 2014. “DMRG-SCF Study of the Singlet, Triplet, and Quintet States of oxo-Mn(Salen).” In Low-scaling and Unconventional Electronic Structure Techniques, Conference Abstracts.
Vancouver
1.
Wouters S, Bogaerts T, Van Der Voort P, Van Speybroeck V, Van Neck D. DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen). Low-scaling and Unconventional Electronic Structure Techniques, Conference abstracts. 2014.
IEEE
[1]
S. Wouters, T. Bogaerts, P. Van Der Voort, V. Van Speybroeck, and D. Van Neck, “DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen),” in Low-scaling and Unconventional Electronic Structure Techniques, Conference abstracts, Telluride, CO, USA, 2014.
@inproceedings{4419212,
  abstract     = {We use CheMPS2, our free open-source spin-adapted implementation of the density matrix renormalization group (DMRG) [Wouters et al., Comput. Phys. Commun. 185, 1501 (2014)], to study the lowest singlet, triplet, and quintet states of the oxo-Mn(Salen) complex. We describe how an initial approximate DMRG calculation in a large active space around the Fermi level can be used to obtain a good set of starting orbitals for subsequent complete-active-space or DMRG self-consistent field (CASSCF or DMRG-SCF) calculations. This procedure mitigates the need for a localization procedure, followed by a manual selection of the active space. Per multiplicity, the same active space of 28 electrons in 22 orbitals (28e, 22o) is obtained with the 6-31G*, cc-pVDZ, and ANO-RCC-VDZP basis sets (the latter with DKH2 scalar relativistic corrections). Our calculations provide new insight into the electronic structure of the quintet.},
  author       = {Wouters, Sebastian and Bogaerts, Thomas and Van Der Voort, Pascal and Van Speybroeck, Veronique and Van Neck, Dimitri},
  booktitle    = {Low-scaling and Unconventional Electronic Structure Techniques, Conference abstracts},
  language     = {eng},
  location     = {Telluride, CO, USA},
  title        = {DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)},
  year         = {2014},
}