Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 35, Issue 26, Pages 1930-1934Publisher
WILEY
DOI: 10.1002/jcc.23699
Keywords
lanthanoid complexes; coordination chemistry; crystal field parameters; single ion magnets; single-molecule magnets
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Funding
- EU (ELFOS)
- EU (ERC Advanced Grant SPINMOL)
- Spanish MINECO (CONSOLIDER Project on Molecular Nanoscience) [CSD 2007-00010, MAT2011-22785]
- Generalitat Valenciana (Prometeo Programme of excellence)
- Generalitat Valenciana (ISIC Programme of excellence)
- MINECO
- Spanish MINECO [FPU]
- Universitat de Valencia
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The crystal field approach used by SIMPRE is analyzed, verifying the exactness of the results concerning energy levels and magnetic properties calculated by the package. To coincide with the prevailing conventions, we reformulate the presentation of the crystal field parameters, so that the results are now, also from a formal point of view, strictly correct. New calculations are presented to test the influence of neglecting the excited J states, a common but critical approximation employed by SIMPRE. For that, we examine the case of Er(tren-sal) complex (H(3)trensal = ,2',2 ''-tris(salicylideneimino)triethylamine) where the influence of this approximation is found to be minimal. A patched version of the code, SIMPRE 1.1, and an updated version of the user manual are now available. Finally, we comment on Software package SIMPRE - revisited, which apparently revisits a software package without inspecting or using the code. (c) 2014 Wiley Periodicals, Inc.
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