Dear developers and users,
I looks like the output format of orbital localization http://nwchemgit.github.io/index.php/Release66:Hartree-Fock_Theory_for_Molecules#Orbital_Loc... (i.e. a unitary transformation matrix) is not documented anywhere.
Pipek-Mezey orbital localization
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iter Max. delocal Mean delocal Converge
---- ------------ ------------ ---------
1 47.4681514547 25.3828742243 0.00D+00
2 13.6804468413 3.0384186919 7.85D-01
3 1.5128516708 1.0462692341 7.70D-01
4 0.9974416179 0.9966413655 4.06D-01
5 0.9965545451 0.9965509097 1.79D-02
6 0.9965545444 0.9965509095 2.99D-05
7 0.9965545444 0.9965509095 5.27D-09
1 47( 1.00)
2 34( 1.00)
3 55( 1.00)
4 45( 1.00)
.
.
.
118 59( 0.42) 2( 0.42) 27( 0.03) 47( 0.02) 39( 0.02) 9( 0.02) 35( 0.01) 10( 0.01) 46( 0.01) 17( 0.01)
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.
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My wild guess would be that the first number is the index of the loclaized orbital. Then comes a list of pairs, where first element is the index of the global MO and the second is its coefficient. Judging by the output it looks like up to 10 MO are reported for each localized orbital.
Is my interpretation of the output correct?
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