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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, 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.

# 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 · Last modified: 2014/12/12 11:06 (external edit)