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

We use CHEMPS2, our free open-source spin-adapted implementation of the density matrix renormalization group (DMRG) [S. Wouters, W. Poelmans, P. W. Ayers, and D. Van Neck, 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 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{sup *}, 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.
Authors:
; ;  [1] ;  [1] ;  [2] ;  [3]
  1. Center for Molecular Modelling, Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium)
  2. (S3), 9000 Gent (Belgium)
  3. Center for Ordered Materials, Organometallics and Catalysis, Ghent University, Krijgslaan 281 (S3), 9000 Gent (Belgium)
Publication Date:
OSTI Identifier:
22311379
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 24; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; DENSITY MATRIX; ELECTRONIC STRUCTURE; ELECTRONS; FERMI LEVEL; MULTIPLICITY; RELATIVISTIC RANGE; RENORMALIZATION; SPIN; TRIPLETS