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Importance of self-interaction-error removal in density functional calculations on water cluster anions

Jorge Alberto Vargas Tellez, Peter Ufondu, Tunna Baruah, Yoh Yamamoto, Koblar Jackson, Rajendra Zope
2020 Physical Chemistry, Chemical Physics - PCCP  

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2020 pre-print arXiv:2002.03481v1 fatcat:5kv6me3bxrfi7amrza2lqlh7z4
Accurate description of the excess charge in water cluster anions is challenging for standard semi-local and (global) hybrid density functional approximations (DFAs). Using the recent unitary invariant implementation of the...
doi:10.1039/c9cp06106a pmid:31898696 fatcat:zj5srsl7gvcxrmtxl4rflsznim
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Jorge Alberto Vargas Tellez, Peter Ufondu, Tunna Baruah, Yoh Yamamoto, Koblar Jackson, Rajendra Zope. "Importance of self-interaction-error removal in density functional calculations on water cluster anions." Physical Chemistry, Chemical Physics - PCCP 22.7 (2020) 3789-3799