constrain_dft
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constrain_dft [2012/11/15 15:25] vlada |
constrain_dft [2012/11/15 15:56] (current) |
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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 | ||
| Line 21: | Line 21: | ||
| iquench = 0 | iquench = 0 | ||
| max_scf_iterations = 200 | max_scf_iterations = 200 | ||
| - | icdft = 1 | + | icDFT = 1 |
| &END | &END | ||
| Line 34: | Line 34: | ||
| </code> | </code> | ||
| - | To move electron from one orbital to another we need to create cDFT.optional input file in a directory. The first line means how many electrons is in the system. The first position of the second line means number of orbital where we want to create a hole. The second position determines occupancy of the hole (between 0-1). In this case there is missing one electron in HOMO orbital. The third line first position tells where is placed excited electron, the second position means how much electron you excite. Fig.1 | + | To move electron from one orbital to another we need to create cDFT.optional input file in a directory. The first line means number of orbital where we want to create a state hole. The second line determines number of orbital ehwrw we want to create excited electron state. In this case there is missing one electron in HOMO orbital. The third line means occupancy excited electron. |
| <code> | <code> | ||
| 6 ! hole state to be formed | 6 ! hole state to be formed | ||
| Line 40: | Line 40: | ||
| 1.0 ! 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 ====== | ||
constrain_dft.1352989516.txt.gz ยท Last modified: 2012/11/15 15:25 (external edit)
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