Differences between revisions 8 and 10 (spanning 2 versions)

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.

For Frag-MP2, the following line is a float number to specify threshold of buffer radii in FragMP2. Default: 4.5 angstrom. For DEC-MP2, the following line is three float numbers to specify thresholds of virtual EOS space, occupied buffer space and unoccupied buffer space. Default: 4.5 3.0 1.5 angstrom. If fragment optimization is required, these threshold are used as initial thresholds.

The following line is two float numbers to define threshold of Coulomb tails of occupied and virtual orbitals. Default: 0.01 0.01.

Threshold of extra virtual orbital in Frag-MP2/CCSD approach. Large value will add more extra virtual orbital in amplitude space. Default: 0.1.

Threshold of distance pairs. Two fragment with distance larger than "dispair" will be neglect in correlation energy calculation. Default: 15 angstrom.

Set the method will be used in correlation calculation. Now, we only support MP2.

Only generate fragment pairs. All punch files of fragments should be generated previously and saved in BDF_WORKDIR.

Filename	Description	Format

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-Deletions are marked like this.
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+=== nopair ===
{{{#!wiki
 Do not calculate interaction energy of between the fragment pairs.
}}}
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-= 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($\chi_{\mu}$)>>