@mintbarber9
Active 8 hours, 55 minutes ago
For many types of vertical excitation energies, linear-response time-dependent density functional theory (LR-TDDFT) offers a useful degree of accuracy combined with unrivaled computational efficiency, although charge-transfer excitation energies are often systematically and dramatically underestimated, especially for large systems and those that […] View
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McLean Vittrup posted an update 1 day, 6 hours ago
For many types of vertical excitation energies, linear-response time-dependent density functional theory (LR-TDDFT) offers a useful degree of accuracy combined with unrivaled computational efficiency, although charge-transfer excitation energies are often systematically and dramatically underestimated, especially for large systems and those that…[Read more]
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McLean Vittrup became a registered member 1 day, 6 hours ago
