Chemical insights into the electronic structure of Fe( II ) porphyrin using FCIQMC , DMRG , and generalized active spaces
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Title
Chemical insights into the electronic structure of Fe(
II
) porphyrin using
FCIQMC
,
DMRG
, and generalized active spaces
Authors
Keywords
-
Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume -, Issue -, Pages -
Publisher
Wiley
Online
2020-10-10
DOI
10.1002/qua.26454
References
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- The Density Matrix Renormalization Group Algorithm in Quantum Chemistry
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