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=== FROZVIR === === Analyze===
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Frozen virtual orbitals. Next line is an integral to set frozen orbital number. For example: Analyze LMO orbitals. Next line is an two integral to set occupied orbital number. For example:
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Frozvir
 10		 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

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
    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

=== Analyze===

Analyze LMO orbitals. 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

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)