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constrain_dft [2012/11/15 15:24] vlada |
constrain_dft [2012/11/15 15:28] vlada |
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====== 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?400x200}} | ||
+ | {{:scfe:cnh3-w.png?400x200}} | ||
fireball.in | fireball.in | ||
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iquench = 0 | iquench = 0 | ||
max_scf_iterations = 200 | max_scf_iterations = 200 | ||
- | icdft = 1 | + | icDFT = 1 |
&END | &END | ||
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6 ! hole state to be formed | 6 ! hole state to be formed | ||
7 ! excited electron state to be formed | 7 ! excited electron state to be formed | ||
- | 1 ! occupancy of excited electron | + | 1.0 ! occupancy of excited electron |
</code> | </code> | ||
- | Results of such calculation is on the fig[1] | + | Results of such calculation are on the fig[1] |
====== Example 2 ====== | ====== Example 2 ====== |