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Revision 1 as of 2013-10-17 01:19:03

location: genfrag

genfrag

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

General keywords

optfrag

decfrag

Expert keywords

noenergy

optfrag

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