This is an old revision of the document!
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.
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).
