number_of_accessible_atoms_for_electronic_state
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number_of_accessible_atoms_for_electronic_state [2014/12/12 10:31] silja |
number_of_accessible_atoms_for_electronic_state [2014/12/12 11:06] (current) |
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| **Number of accessible atoms for electronic state** | **Number of accessible atoms for electronic state** | ||
| - | There is a possibility to calculate number of accessible atoms for each electronic state. See James P. Lewis et.al, [[http://pubs.acs.org/doi/abs/10.1021/jp026772u]]. | + | There is a possibility to calculate number of accessible atoms for each electronic state. See James P. Lewis et.al, Phys.Chem.B 2003,2581-2587 [[http://pubs.acs.org/doi/abs/10.1021/jp026772u]]. |
| **input files** | **input files** | ||
| + | |||
| To write out number of accessible atoms for electronic states keyword iwrtpop must be set equal to 1 in ''fireball.in'' inside &OUTPUT. ''fireball.in'' file should look like: | To write out number of accessible atoms for electronic states keyword iwrtpop must be set equal to 1 in ''fireball.in'' inside &OUTPUT. ''fireball.in'' file should look like: | ||
| - | &OPTION | + | |
| + | &OPTION | ||
| basisfile = answer.bas | basisfile = answer.bas | ||
| nstepf = 1 | nstepf = 1 | ||
| Line 19: | Line 21: | ||
| The range of states for wich number of accessible atoms is calculated can be limited. To limit range we use ''pop.optional'', which has 2 rows: lower energy range and upper energy range. | The range of states for wich number of accessible atoms is calculated can be limited. To limit range we use ''pop.optional'', which has 2 rows: lower energy range and upper energy range. | ||
| - | -5 | + | 5 |
| - | 5 | + | -5 |
| **output file** | **output file** | ||
| + | |||
| Output is printed inside populations.dat file. Example of ''populations.dat'' file is shown below. | Output is printed inside populations.dat file. Example of ''populations.dat'' file is shown below. | ||
number_of_accessible_atoms_for_electronic_state.1418376671.txt.gz · Last modified: 2014/12/12 10:31 (external edit)
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