Differences between revisions 1 and 2

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. If this keyword is not used in input. FragMP2 fragments will be generated.

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

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+ If this keyword is not used in input. FragMP2 fragments will be generated.