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Localmo

Molecule orbital localization module.

Contents

  1. Localmo
    1. General keywords
      1. Boys
      2. Mboys
      3. 4cent
      4. Pepik
      5. Thresh
      6. Tailcut
      7. Threshpop
      8. Maxcycle
      9. Rohfloc
      10. mcscfloc
      11. Orbital
      12. Orbread
      13. Flmo
      14. Frozocc
      15. Frozvir
      16. Analyze
      17. Iapair
      18. Momatch
      19. Directgrid
      20. Nolmocls
      21. Nolmoact
      22. Nolmovir
    2. Expert keywords
      1. Keyword3
      2. Keyword4
  2. Depend Files
  3. Examples
  4. Insert latex

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.

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

4cent

Four-center momentlocalization approach. Next line is an integral to set powern. For example:

4CENT

Pepik

Pepik-Mezey localization approach.

Thresh

Two float point number to give threshold of localization. For example:

Thresh

Tailcut

One float point number to give threshold of cutoff FLMO tail. Default : 1.d-2

For example:

Tailcut

}}}

Threshpop

One float point number to give threshold of loewdin population. Default : 1.d-1

For example:

Tailcut

}}}

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. 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

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.

Frozocc

Frozen occupied orbitals. Next line is an integral to set frozen orbital number. For example:

Frozocc

Frozvir

Frozen virtual orbitals. Next line is an integral to set frozen orbital number. For example:

Frozvir

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

ROHF or UHF : set alpha and Beta orbital number for spin multiplicity (2S+1) = 3.

Analyze

MCSCF : set inactive (doubly occupied) and active orbitals for CAS(4,4)

Analyze

Iapair

One float point number to give threshold of cutoff sum|i||a|. Default : 1.d-4

For example:

Iapair

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. 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

Filename

Description

Format

Examples

Insert latex

You can insert latex formula as

\begin{equation} \rho_{\mu}=\sum_i w_i*\chi_{\mu}(r_i)\chi_{\mu}(r_i) \end{equation}

You can also insert a latex formular inline