Molecule orbital localization module.
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LocalMO is used to localize molecular orbital. Boys localization and trust region localization approaches are supported.
SCF Orbital Spreads (OS) are printed in file $BDFTASK.scfmos and MCSCF OSs are printed in file $BDFTASK.mcscfmos. SCF Orbital Centers (OC) are printed in file $BDFTASK.scfmos and MCSCF OCs are printed in file $BDFTASK.mcscfmos.
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
Pipek
Pipek-Mezey localization approach. Default is using Mulliken charge. When user wants to use Lowdin charge, please set keyword "Lowdin". Default is using Jacobi sweep optimization to localize molecular orbitals. When user wants to use trust-region optimization, please set keyword "trust".
Withsym
CMO with symmetry can be localized keeping symmetry, only work on Pipek-Mezey, Boys and MBoys localizations.
Mulliken
Pipek-Mezey localization approach using Mulliken charge.
Lowdin
Pipek-Mezey localization approach using Lowdin charge.
Jacobi
Pipek-Mezey localization approach using Jacobi sweep optimization.
Trust
Pipek-Mezey localization approach using trust-region optimization.
Hybridboys
Pipek-Mezey and boys localizations can use hybrid Jacobi sweep and trust-region optimizations by this keyword and the next line set optimization cycle number. Default is not to use hybrid method. when the cycle number is negative only virtual space is localized by Hybrid method or all the subspace is localized by Hybrid method. For example:
Hybridboys
- -100
- ! only virtual space is first localized by Jacobi sweep 100 times or converge to set hybrid threshold by keyword "Hybridthre".
Hybridboys
- 100
- ! all subspaces are first localized by Jacobi sweep 100 times or converge to set hybrid threshold by keyword "Hybridthre".
Hybridthre
The threshold of hybrid Pipek-Mezey and boys localizations for the preceding Jacobi sweep optimization. Default is 1.d-2 of orbital charge. For example:
Hybridthre
- 1.d-3
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 localization.
Rohfloc
Localize ROHF/ROKS orbitals. If do not exist this keyword, program will localize RHF/RKS/UHF/UKS. The localized MOs (LMOs) are outputted in the format file $BDFTASK.localorb.
Notice:
LMOs of RHF/RKS/UHF/UKS are also outputted in the format file $BDFTASK.localorb.
mcscfloc
Localize MCSCF orbitals. The localized MOs (LMOs) are outputted in the format file $BDFTASK.lmomcorb.
Orbital
- next line inputs 'hforb' for SCF localization or 'mcorb' for MCSCF localization. Default is not to input this keyword.
For example :
Orbital
mcorb
Orbread
If set this keyword input MOs in the format file $BDFTASK.inporb will be read as initial MOs.
Flmo
Project LMO to pFLMO, which is needed to the next least-change localization. It is not useful in MCSCF localization and can not be input when the keyword 'mcscfloc' appears.
OccOne
divide double and single occupation when use this keyword. Default : true .
OccTot
combine double and single occupation when use this keyword. Default : false .
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.
For example: the following input keywords will match FLMO and CASSCF MOs, flmoorb as testorb is bra (alpha in output file) and canorb as checkorb is ket (beta in output file).
%cp $BDF_WORKDIR/$BDFTASK.flmoorb $BDF_WORKDIR/$BDFTASK.testorb
%cp $BDF_WORKDIR/$BDFTASK.canorb $BDF_WORKDIR/$BDFTASK.checkorb
$localmo
mcscfloc
analyze
8 4
momatch
$end
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 and single occupied MOs of ROHF/ROKS. Default is false. Note that the single occupied MOs of ROHF/ROKS is default to skip localization.
Nolmovir
Use to skip localization of virtual MOs. Default is false.
Moprt
Use to print coefficients of LMOs. Default is false.
Expert keywords
Maxcycle
Iteration number of localization, default is 500.
Print optimization information as example:
2