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← Revision 11 as of 2020-04-29 05:11:11 → ⇥
Size: 1819
Editor: leiyibo
Comment:
Deletions are marked like this. Additions are marked like this.
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=== boys === === Boys ===
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=== PEPIK=== === PEPIK ===

Localmo

Molecule orbital localization module.

Contents

  1. Localmo
    1. General keywords
      1. Boys
      2. Mboys
      3. 4CENT
      4. PEPIK
      5. Thresh
      6. Rohfloc
      7. mcscfloc
      8. Orbital
      9. 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

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

  • 1.0

PEPIK

Pepik-Mezey localization approach.

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

  • next line inputs '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)