Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings.

Details

Language :

English

ISSN :

10895639

Volume :

126

Issue :

24

Database :

Supplemental Index

Journal :

Journal of Physical Chemistry A

Publication Type :

Academic Journal

Accession number :

157628659

Full Text :

https://doi.org/10.1021/acs.jpca.2c02347