Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data | Zendy

Samuel J. Stoneburner | Zendy; Jun Shen | Zendy; Adeayo O. Ajala | Zendy; Piotr Piecuch | Zendy; Donald G. Truhlar | Zendy; Laura Gagliardi | Zendy

Open Access

Systematic 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

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