number_of_accessible_atoms_for_electronic_state
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number_of_accessible_atoms_for_electronic_state [2014/12/12 11:06] silja |
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| + | **Number of accessible atoms for electronic state** | ||
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| + | 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** | ||
| + | |||
| + | 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 | ||
| + | basisfile = answer.bas | ||
| + | nstepf = 1 | ||
| + | icluster = 1 | ||
| + | ifixcharge = 1 | ||
| + | dt = 1 | ||
| + | &END | ||
| + | &OUTPUT | ||
| + | iwrtpop = 1 | ||
| + | &END | ||
| + | |||
| + | 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 | ||
| + | |||
| + | **output file** | ||
| + | |||
| + | Output is printed inside populations.dat file. Example of ''populations.dat'' file is shown below. | ||
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| + | # Charge localizations (per level): | ||
| + | 11 -9.64513103 12.49797560 | ||
| + | 12 -9.18338369 12.92085253 | ||
| + | 13 -8.95862996 7.36921943 | ||
| + | 14 -8.56804881 15.36345916 | ||
| + | 15 -8.27237127 13.79320978 | ||
| + | 16 -7.87184931 14.65046663 | ||
| + | 17 -7.71855779 11.35161170 | ||
| + | 18 -7.63186715 12.51387664 | ||
| + | 19 -6.99028529 6.93401336 | ||
| + | 20 4.53404975 10.64918441 | ||
| + | 21 4.68221513 14.74267356 | ||
| + | 22 5.00413004 9.77584252 | ||
| + | 23 5.04746077 8.79292322 | ||
| + | 24 5.17910737 13.05464686 | ||
| + | 25 5.48947376 12.36298514 | ||
| + | 26 5.62613229 12.61480031 | ||
| + | 27 5.80260151 11.84900784 | ||
| + | 28 5.97545566 10.95428560 | ||
| + | 29 6.32086465 9.37627511 | ||
| + | 30 6.73658853 9.09838490 | ||
| + | 31 6.82112427 9.44451327 | ||
| + | 32 6.99729984 7.38632597 | ||
| + | 33 7.69235735 13.23298417 | ||
| + | 34 7.90456769 14.01755604 | ||
| + | 35 8.06294828 10.46461582 | ||
| + | 36 8.28307352 14.50423183 | ||
| + | 37 8.53459509 11.33495703 | ||
| + | 38 8.72411300 8.14358126 | ||
| + | |||
| + | Where first column is number of molecular orbital, second is energy and third is number of accessible atoms (localization). | ||
number_of_accessible_atoms_for_electronic_state.txt ยท Last modified: 2014/12/12 11:06 (external edit)
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