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Deletions are marked like this. Additions are marked like this.
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=== Keyword1 === === Boys ===
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xxx Boys localization approach. This is default localization functional.
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=== Keyword2 ===
=== 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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=== 4CENT ===
{{{#!wiki
Four-center momentlocalization approach. Next line is an integral to set powern. For example:

4CENT
 1
}}}

=== Pepik ===
{{{#!wiki
Pepik-Mezey localization approach.
}}}


=== Thresh ===
{{{#!wiki
Two float point number to give threshold of localization. For example:

Thresh
 1.d-8 1.d-8
}}}

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


=== Rohfloc ===
{{{#!wiki
Localize ROHF/ROKS orbitals
}}}

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

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

=== FLMO ===
{{{#!wiki
Project LMO to pFLMO, which is needed to the next least-change localization.
}}}

=== FROZOCC ===
{{{#!wiki
Frozen occupied orbitals. Next line is an integral to set frozen orbital number. For example:

Frozocc
 10
}}}

=== FROZVIR ===
{{{#!wiki
Frozen virtual orbitals. Next line is an integral to set frozen orbital number. For example:

Frozvir
 10
}}}

Localmo

Molecule orbital localization module.

Contents

  1. Localmo
    1. General keywords
      1. Boys
      2. Mboys
      3. 4CENT
      4. Pepik
      5. Thresh
      6. Maxcycle
      7. Rohfloc
      8. mcscfloc
      9. Orbital
      10. FLMO
      11. FROZOCC
      12. FROZVIR
    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

Maxcycle

Maximum number of iterations allowed for Boys localization.

Rohfloc

Localize ROHF/ROKS orbitals

mcscfloc

Localize MCSCF orbitals

Orbital

  • next line inputs 'hforb' for SCF localization or 'mcorb' for MCSCF localization. Default does not 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

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)