Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 137, Issue 16, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4759076
Keywords
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Funding
- U.S. Department of Energy (DOE) through the SciDAC program at Lawrence Berkeley National Laboratory
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [840505] Funding Source: National Science Foundation
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The restricted active space spin flip (RAS-SF) method is extended to allow ground and excited states of molecular radicals to be described at low cost (for small numbers of spin flips). RAS-SF allows for any number of spin flips and a flexible active space while maintaining pure spin eigenfunctions for all states by maintaining a spin complete set of determinants and using spin-restricted orbitals. The implementation supports both even and odd numbers of electrons, while use of resolution of the identity integrals and a shared memory parallel implementation allow for fast computation. Examples of multiple-bond dissociation, excited states in triradicals, spin conversions in organic multi-radicals, and mixed-valence metal coordination complexes demonstrate the broad usefulness of RAS-SF. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4759076]
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