constrain_dft
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constrain_dft [2012/11/15 15:17] vlada |
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| - | ====== Constrain DFT ====== | ||
| - | Constrained DFT allows to perform self consistent single electron excitation from arbitrary occupied orbital to unoccupied orbital (see example 1). There is also possibility to use quenching or geometry optimization of system in an excited state (see example 2). | ||
constrain_dft.txt ยท Last modified: 2012/11/15 15:56 (external edit)
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