Localization Keywords in the Jaguar Input File
For any Jaguar job, the final wave function can be localized after it is computed. Localization can also be used to provide localized orbitals for the LMP2 method; see LMP2 Keywords in the Jaguar Input File for details. The keywords in Table 1 describe the available options for final wave function localization. See Orbital Handling and Localization Settings for a description of the localization methods and the GUI settings related to localization.
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Keyword |
Value |
Description |
|
0 |
Do not localize core orbitals of final wave function |
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|
1 |
Perform Boys localization on core orbitals of final wave function |
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|
2 |
Perform Pipek-Mezey localization on core orbitals of final wave function, maximizing Mulliken atomic populations |
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3 |
Perform Pipek-Mezey localization on core orbitals of final wave function, maximizing Mulliken basis function populations |
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|
−1 |
Mix the core and valence orbitals before localization, then localize according to the locpostv setting |
|
0 |
Do not localize valence orbitals of final wave function |
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|
1 |
Perform Boys localization on valence orbitals of final wave function |
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|
2 |
Perform Pipek-Mezey localization on valence orbitals of final wave function, maximizing Mulliken atomic populations |
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|
3 |
Perform Pipek-Mezey localization on valence orbitals of final wave function, maximizing Mulliken basis function populations |
|
0 |
Do not order orbitals at end of Boys localization |
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|
|
1 |
Order orbitals by their one-electron energy at the end of Boys localization |
|
0 |
Do not try to diagonalize multiple-bond orbitals at the end of the Boys localization |
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|
|
1 |
Try to diagonalize multiple-bond orbitals at the end of the Boys localization—see text in this subsection |
When the keyword ixtrboy described in Table 1 is set to 1, an additional procedure is added on to the Boys localization process. Boys orbitals may be unphysical for multiple bonds, since they create multiple “banana” bonds between pairs of atoms rather than forming sigma-like, pi-like, and related orbitals. The Boys orbitals for multiple bonds may therefore be diagonalized using the one-electron Hamiltonians. The output for this procedure begins with a table of the Mulliken populations for each orbital on each atom, which reveals multiple bonds, as described in the following table. Every “bond pair space” made up of all orbitals with significant Mulliken populations on the same pair of atoms is diagonalized, and the output indicates the number of these bond pair spaces found and the ordering of the new orbitals by their one-electron Hamiltonian values. If you choose to print out Boys orbitals by setting the print keyword ip107 to 2, it is these final orbitals which are printed.