Open AccessSystematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data
Author(s) -
Samuel J. Stoneburner,
Jun Shen,
Adeayo O. Ajala,
Piotr Piecuch,
Donald G. Truhlar,
Laura Gagliardi
Publication year - 2017
Publication title -
journal of chemical physics online/the journal of chemical physics/journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.4998256
Subject(s) - singlet state , cluster (spacecraft) , coupled cluster , electron , singlet fission , diradical , computational chemistry , chemistry , chemical physics , materials science , molecular physics , photochemistry , atomic physics , physics , molecule , computer science , quantum mechanics , organic chemistry , excited state , programming language