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- W2342992980 abstract "Accounting for solvent effects in quantum chemical calculations is vital for the accurate description of potential energy surfaces in solution. In this study, we derive a formulation of the analytical first-order geometrical derivative of ground- and excited-state energies within the time-dependent density-functional tight-binding (TD-DFTB) method with the polarizable continuum model (PCM), TD-DFTB/PCM. The performance of this is then evaluated for a series of halogen-exchange SN2 reactions. DFTB/PCM reproduces DFT results well for isolated monohalogenated methanes, but its agreement for transition structures significantly depends on the halogen element. The performance of TD-DFTB/PCM is evaluated for the excited-state intramolecular proton transfer (ESIPT) reaction of 3-hydroxyflavone (3HF) in ethanol. TD-DFTB/PCM reproduces the barrier height of the ESIPT reaction in terms of geometry and energy relatively well, but it fails to reproduce the experimental absorption and fluorescence energies as a consequence of the absence of long-range corrections. Computational timings with and without PCM show that the additional cost of PCM for C500H502 is only 10% greater than the corresponding calculation in vacuum. Furthermore, the potential applications of TD-DFTB/PCM are highlighted by applying it to a double-stranded DNA complexed with dye (PDB ID 108D). We conclude that TD-DFTB/PCM single-point calculations and geometry optimizations for systems consisting of more than 1000 and 500 atoms, respectively, is now manageable and that properties predicted with TD-DFTB must be interpreted with care." @default.
- W2342992980 created "2016-06-24" @default.
- W2342992980 creator A5020677116 @default.
- W2342992980 date "2016-01-27" @default.
- W2342992980 modified "2023-10-18" @default.
- W2342992980 title "DFTB/PCM Applied to Ground and Excited State Potential Energy Surfaces" @default.
- W2342992980 cites W131926939 @default.
- W2342992980 cites W1906461956 @default.
- W2342992980 cites W1966947126 @default.
- W2342992980 cites W1967411343 @default.
- W2342992980 cites W1968166922 @default.
- W2342992980 cites W1969249329 @default.
- W2342992980 cites W1970148666 @default.
- W2342992980 cites W1970646735 @default.
- W2342992980 cites W1973368501 @default.
- W2342992980 cites W1974383200 @default.
- W2342992980 cites W1980298982 @default.
- W2342992980 cites W1981368803 @default.
- W2342992980 cites W1982356449 @default.
- W2342992980 cites W1986025575 @default.
- W2342992980 cites W1986506484 @default.
- W2342992980 cites W1989224265 @default.
- W2342992980 cites W1989379234 @default.
- W2342992980 cites W1992173555 @default.
- W2342992980 cites W1993077801 @default.
- W2342992980 cites W1993461592 @default.
- W2342992980 cites W1996846370 @default.
- W2342992980 cites W1997151511 @default.
- W2342992980 cites W1997231673 @default.
- W2342992980 cites W2000413114 @default.
- W2342992980 cites W2000485464 @default.
- W2342992980 cites W2001662033 @default.
- W2342992980 cites W2003541649 @default.
- W2342992980 cites W2006559148 @default.
- W2342992980 cites W2010157405 @default.
- W2342992980 cites W2010971562 @default.
- W2342992980 cites W2014767176 @default.
- W2342992980 cites W2015693821 @default.
- W2342992980 cites W2018851047 @default.
- W2342992980 cites W2022495401 @default.
- W2342992980 cites W2022696619 @default.
- W2342992980 cites W2022950330 @default.
- W2342992980 cites W2023271753 @default.
- W2342992980 cites W2023862524 @default.
- W2342992980 cites W2030687437 @default.
- W2342992980 cites W2030752820 @default.
- W2342992980 cites W2037276570 @default.
- W2342992980 cites W2039621486 @default.
- W2342992980 cites W2039686868 @default.
- W2342992980 cites W2043528684 @default.
- W2342992980 cites W2046412723 @default.
- W2342992980 cites W2046424037 @default.
- W2342992980 cites W2047730466 @default.
- W2342992980 cites W2048794525 @default.
- W2342992980 cites W2050302690 @default.
- W2342992980 cites W2051370579 @default.
- W2342992980 cites W2051446536 @default.
- W2342992980 cites W2051831029 @default.
- W2342992980 cites W2055529982 @default.
- W2342992980 cites W2055563809 @default.
- W2342992980 cites W2056967289 @default.
- W2342992980 cites W2058574018 @default.
- W2342992980 cites W2058848030 @default.
- W2342992980 cites W2059539741 @default.
- W2342992980 cites W2060410316 @default.
- W2342992980 cites W2062852634 @default.
- W2342992980 cites W2064747164 @default.
- W2342992980 cites W2065756075 @default.
- W2342992980 cites W2066870295 @default.
- W2342992980 cites W2069006374 @default.
- W2342992980 cites W2069791205 @default.
- W2342992980 cites W2076940601 @default.
- W2342992980 cites W2078902306 @default.
- W2342992980 cites W2080782169 @default.
- W2342992980 cites W2086571898 @default.
- W2342992980 cites W2086957099 @default.
- W2342992980 cites W2090557687 @default.
- W2342992980 cites W2091130390 @default.
- W2342992980 cites W2092157292 @default.
- W2342992980 cites W2092283775 @default.
- W2342992980 cites W2092800095 @default.
- W2342992980 cites W2094516606 @default.
- W2342992980 cites W2094642658 @default.
- W2342992980 cites W2095474273 @default.
- W2342992980 cites W2096747776 @default.
- W2342992980 cites W2105894477 @default.
- W2342992980 cites W2127277507 @default.
- W2342992980 cites W2133094266 @default.
- W2342992980 cites W2139132850 @default.
- W2342992980 cites W2143981217 @default.
- W2342992980 cites W2151220474 @default.
- W2342992980 cites W2164168511 @default.
- W2342992980 cites W2169655552 @default.
- W2342992980 cites W2323159942 @default.
- W2342992980 cites W2327147634 @default.
- W2342992980 cites W2327161550 @default.
- W2342992980 cites W2331775690 @default.
- W2342992980 cites W2333538638 @default.