##master-page:HelpTemplate
##master-date:Unknown-Date
#format wiki
#language en
#Please change following line to BDF module name


= genfrag =


<<TableOfContents(4)>>

{{{
Module genfrag is used to generate molecular fragments and also fragment pairs that are used in Frag-MP2/CCSD calculation.
}}}


== General keywords ==
=== optfrag ===
{{{#!wiki 
 Ask for fragment optimization. Next line is a string "all" or a list of fragments need to be optimized. 
}}}

=== decfrag ===
{{{#!wiki
 Fragments in DEC-(divide-expend-consolidate) MP2/CCSD proposed by Paul Jogensen et. al. are generated.
}}}

== Expert keywords ==
=== noenergy ===
{{{#!wiki
 Do not evoke energy calculation automatically.
}}}

=== optfrag ===
{{{#!wiki
xxx
}}}

= Depend Files =

|| Filename || Description || Format ||
||          ||             ||        ||

= Examples =

= Insert latex =
You can insert latex formula as 
{{{#!latex
  \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 <<latex($\chi_{\mu}$)>>