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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 11:03] silja |
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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: | ||
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**output file** | **output file** | ||
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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. | ||