An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters
2016 ◽
Vol 18
(5)
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pp. 3545-3557
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Keyword(s):
We present an extension of the constrained density functional tight binding scheme combined with configuration interaction (DFTB-CI) to efficiently compute excited states of molecular cluster cations.
1976 ◽
Vol 98
(16)
◽
pp. 4794-4801
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2005 ◽
Vol 109
(18)
◽
pp. 8605-8612
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2018 ◽
Vol 20
(41)
◽
pp. 26443-26452
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1978 ◽
Vol 100
(5)
◽
pp. 1371-1378
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Keyword(s):