genfrag

Contents

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

General keywords

Ask for fragment optimization. Next line is a string "all" or a list of fragments need to be optimized.

Fragments in DEC-(divide-expend-consolidate) MP2/CCSD proposed by Paul Jogensen et. al. are generated.

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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