constrain_dft
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constrain_dft [2012/11/15 15:27] vlada |
constrain_dft [2012/11/15 15:28] vlada |
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| 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?400x200}} | ||
| + | {{:scfe:cnh3-w.png?400x200}} | ||
| fireball.in | fireball.in | ||
constrain_dft.txt ยท Last modified: 2012/11/15 15:56 (external edit)
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