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Accurate ab Initio Spin Densities

We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix renormalization group (DMRG) algorithm to calculate the spin...

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Библиографические подробности
Главные авторы: Boguslawski, Katharina, Marti, Konrad H., Legeza, Örs, Reiher, Markus
Формат: Artigo
Язык:Inglês
Опубликовано: American Chemical Society 2012
Online-ссылка:https://ncbi.nlm.nih.gov/pmc/articles/PMC3373140/
https://ncbi.nlm.nih.gov/pubmed/22707921
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct300211j
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