scf_for_excited_states
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scf_for_excited_states [2012/11/15 09:24] vlada |
scf_for_excited_states [2012/11/15 15:19] vlada |
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| - | ====== Constrained DFT for excited states ====== | + | |
| - | 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). | + | |
| ====== Example 1 ====== | ====== Example 1 ====== | ||
| First, we show how to perform cDFT, i.e. SCF calculation of excited state, of formaldimine molecule CH2=NH. CH2=NH has in total 12 electron, from them 6 are double occupied molecular orbitals. Here we will run cDFT with a single excitation moving one electron from HOMO to LUMO state. The cDFT calculation is initiated by keywords icdft = 1. See example of fireball.in file. | First, we show how to perform cDFT, i.e. SCF calculation of excited state, of formaldimine molecule CH2=NH. CH2=NH has in total 12 electron, from them 6 are double occupied molecular orbitals. Here we will run cDFT with a single excitation moving one electron from HOMO to LUMO state. The cDFT calculation is initiated by keywords icdft = 1. See example of fireball.in file. | ||
| Here is input file with initial geometry {{:scfe:CNH3.bas|}}. | Here is input file with initial geometry {{:scfe:CNH3.bas|}}. | ||
| - | {{:scfe:cnh3-w.png?150x75}} | + | {{:scfe:cnh3-w.png?400x200}} |
scf_for_excited_states.txt · Last modified: 2012/11/15 15:20 (external edit)
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