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

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

Research output: Contribution to journal › Article › peer-review

20 Scopus citations

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