Localmo
Molecule orbital localization module.
Contents
LocalMO is used to localize molecular orbital. Boys localization and trust region localization approaches are supported.
General keywords
Boys
Boys localization approach. This is default localization functional.
Mboys
Modified Boys localization approach. Next line is an integral to set powern. For example:
Mboys
- 2
4cent
Four-center momentlocalization approach. Next line is an integral to set powern. For example:
4CENT
- 1
Pepik
Pepik-Mezey localization approach.
Thresh
Two float point number to give threshold of localization. For example:
Thresh
- 1.d-8 1.d-8
Tailcut
One float point number to give threshold of cutoff FLMO tail. Default : 1.d-2
For example:
Tailcut
- 1.d-3
}}}
Threshpop
One float point number to give threshold of loewdin population. Default : 1.d-1
For example:
Tailcut
- 1.d-2
}}}
Maxcycle
Maximum number of iterations allowed for Boys localization.
Rohfloc
Localize ROHF/ROKS orbitals. If do not exist this keyword, program will localize RHF/RKS/UHF/UKS.
mcscfloc
Localize MCSCF orbitals.
Orbital
- next line inputs 'hforb' for SCF localization or 'mcorb' for MCSCF localization. Default is not to input this keyword.
Flmo
Project LMO to pFLMO, which is needed to the next least-change localization.
Frozocc
Frozen occupied orbitals. Next line is an integral to set frozen orbital number. For example:
Frozocc
- 10
Frozvir
Frozen virtual orbitals. Next line is an integral to set frozen orbital number. For example:
Frozvir
- 10
Analyze
Analyze LMO orbitals. This keyword will calculate sum|i||a| and Molecular Orbital Spread (MOS). It needs to have file with name of $BDFTASK.testorb and this file is format file like scforb and casorb. Next line is an two integral to set occupied orbital number. For example:
RHF : set alpha and Beta orbital number. Analyze
- 10 10
ROHF or UHF : set alpha and Beta orbital number for spin multiplicity (2S+1) = 3. Analyze
- 11 9
MCSCF : set inactive (doubly occupied) and active orbitals for CAS(4,4) Analyze
- 8 4
Iapair
One float point number to give threshold of cutoff sum|i||a|. Default : 1.d-4
For example:
Iapair
- 1.d-3
Momatch
Match two type MOs with format name of $BDFTASK.testorb and $BDFTASK.checkorb, respectively. If use UHF/UKS, it is default to match alpha and Beta orbital. If do not exist $BDFTASK.checkorb , this keyword will be skipped.
Directgrid
Use grid to calculate sum|i||a|. Default is false.
Nolmocls
Use to skip localization of inactive MOs of MCSCF and occupied MOs of SCF. Default is false.
Nolmoact
Use to skip localization of active MOs of MCSCF. Default is false. the single occupied MOs of ROHF/ROKS is default to skip localization so that this keyword is skipped for ROHF/ROKS.
Nolmovir
Use to skip localization of virtual MOs. Default is false.
Expert keywords
Keyword3
xxx
Keyword4
xxx
Depend Files
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Description |
Format |
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Examples
Insert latex
You can insert latex formula as
You can also insert a latex formular inline
The basis is