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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). 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).

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. Flmo
      13. Frozocc
      14. Frozvir
      15. Analyze
      16. Iapair
      17. Momatch
      18. Directgrid
      19. Nolmocls
      20. Nolmoact
      21. 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.

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.

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

  • The basis is $\chi_{\mu}$

localmo (last edited 2021-08-26 09:48:52 by leiyibo)