Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 29, Issue 6, Pages 994-1003Publisher
JOHN WILEY & SONS INC
DOI: 10.1002/jcc.20859
Keywords
magnetic coupling; CASPT2; NEVPT2; ferrimagnetism; transition metals
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Funding
- ICREA Funding Source: Custom
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The performance of multiconfigurational second-order perturbation techniques is established for the calculation of small magnetic couplings in heterobinuclear complexes. Whereas CASPT2 gives satisfactory results for relatively strong magnetic couplings, the method shows important deviations from the expected Heisenberg spectrum for couplings smaller than 15-20 cm(-1). The standard choice of the zeroth-order CASPT2 Hamiltonian is compared to alternative definitions published in the literature and the stability of the results is tested against increasing level shifts. Furthermore, we compare CASPT2 with an alternative implementation of multiconfigurational perturbation theory, namely NEVPT2 and with variational calculations based on the difference dedicated Cl technique. (c) 2007 Wiley Periodicals, Inc.
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