Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions
Hoyer, Chad E., Gagliardi, Laura, Truhlar, Donald G.Language:
english
Journal:
The Journal of Physical Chemistry Letters
DOI:
10.1021/acs.jpclett.5b01888
Date:
October, 2015
File:
PDF, 454 KB
english, 2015