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localize ROHF/ROKS orbitals | Localize ROHF/ROKS orbitals |
Localmo
Molecule orbital localization module.
Contents
LocalMO is used to localize molecular orbital. Boys localization and trust region localization approaches are supported.
General keywords
Mboys
Modified Boys localization approach. Next line is an integral to set powern. For example:
Mboys
- 2
Thresh
Two float point number to give threshold of localization. For example:
Thresh
- 1.d-8 1.d-8
ROHFLOC
Localize ROHF/ROKS orbitals
Maxcycle
Maximum number of iterations allowed for Boys localization.
Expert keywords
Keyword3
xxx
Keyword4
xxx
Depend Files
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Examples
Insert latex
You can insert latex formula as
You can also insert a latex formular inline
The basis is