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Deletions are marked like this. Additions are marked like this.
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=== Keyword1 === === Mboys ===
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xxx Modified Boys localization approach. Next line is an integral to set powern. For example:

Mboys
 2
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=== Keyword2 === === Thresh ===
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xxx Two float point number to give threshold of localization. For example:

Thresh
 1.d-8 1.d-8
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=== Rohfloc ===
{{{#!wiki
Localize ROHF/ROKS orbitals
}}}

=== mcscfloc ===
{{{#!wiki
Localize MCSCF orbitals
}}}

=== Orbital ===
{{{#!wiki
 input 'hforb' for SCF localization or 'mcorb' for MCSCF localization. Default does not input this keyword.
}}}


=== Maxcycle ===
{{{#!wiki
Maximum number of iterations allowed for Boys localization.
}}}

Localmo

Molecule orbital localization module.

Contents

  1. Localmo
    1. General keywords
      1. Mboys
      2. Thresh
      3. Rohfloc
      4. mcscfloc
      5. Orbital
      6. Maxcycle
    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

Mboys

Modified Boys localization approach. Next line is an integral to set powern. For example:

Mboys

  • 2

Thresh

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

Thresh

  • 1.d-8 1.d-8

Rohfloc

Localize ROHF/ROKS orbitals

mcscfloc

Localize MCSCF orbitals

Orbital

  • input 'hforb' for SCF localization or 'mcorb' for MCSCF localization. Default does not input this keyword.

Maxcycle

Maximum number of iterations allowed for Boys localization.

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)