Localmo

Molecule orbital localization module.

Contents

Localmo
1. General keywords
2. Expert keywords
  1. Maxcycle
  2. Print
Depend Files
Examples
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.
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

4cent

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

4CENT

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

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

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

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

Print optimization information as example:

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 $\chi_{\mu}$