Local electron correlation treatment in extended multireference calculations: Effect of acceptor-donor substituents on the biradical character of the polycyclic aromatic hydrocarbon heptazethrene

© 2017 American Chemical Society. The implementation of a local correlation (LC) treatment of multireference (MR) configuration interaction approaches within the COLUMBUS program system is reported. The LC treatment is based on the weak pairs approximation of Sæbø and Pulay (Ann. Rev. Phys. Chem. 19...

Full description

Saved in:
Bibliographic Details
Main Authors: Anita Das, Thomas Muller, Felix Plasser, David B. Krisiloff, Emily A. Carter, Hans Lischka
Format: Default Article
Published: 2017
Subjects:
Other chemical sciences not elsewhere classified
Software engineering not elsewhere classified
untagged
Chemical Sciences not elsewhere classified
Computer Software
Online Access:https://hdl.handle.net/2134/32230
Tags: Add Tag
No Tags, Be the first to tag this record!

Internet

https://hdl.handle.net/2134/32230

Similar Items