Differences between revisions 1 and 6 (spanning 5 versions)

Localmo

Molecule orbital localization module.

Contents

LocalMO is used to localize molecular orbital. Boys localization and trust region localization approaches are supported.

General keywords

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

Mboys

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

Thresh

Maximum number of iterations allowed for Boys localization.

xxx

xxx

Filename	Description	Format

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

-  ⇤ ← Revision 1 as of 2014-06-04 00:41:46 → 
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+   ← Revision 6 as of 2016-11-22 02:24:59 → ⇥
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  Editor: bsuo
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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
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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
}}}

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