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The general density analysis option:

 
In general ricc2 saves by default all relaxed densities generated during a calculation in files named cc1td-<type>-<mult><irrep>-<number>, where cc1td stands for ``coupled-cluster one-electron total density''. <type> is one of mp2-gs (MP2 ground state), cc2-gs (CC2 ground state), ccs-xs (CCS excited state), cc2-xs (CC2 excited state), or adc2-xs (ADC(2) excited state) and the other entries specify multiplicity, irreducible representation and the number of the state. Having specified the calculation of relaxed densities--e.g. by requesting relaxed one-electron properties or as a by-product of a gradient calculation--you will end up with two files named like
cc1td-cc2-gs-1a1-001
cc1td-cc2-xs-3a2-001
In case of open shell molecules, additional files with names cc1sd... (for one-electron spin-densities) will be generated.

These files are (currently) in a binary format, similar as the files dens, mdens and edens. Therefore be aware that a transfer between different computer architectures may result in trouble.

The densities on these files can be analysed with the tools and interfaces provided by Moloch (see Section 12.2). This can be done by calling ricc2 with the option -fanal which bypasses the usual wavefunction calculation and triggers the program into an analysis mode for densities. In this mode the program interpretes $anadens and the keywords described in Section 12.2. To plot, for example, the difference density of the two above mentioned total densities you have to add the following lines in your control file

 
$anadens
 calc my_favourite_diffden from
 1d0 cc1td-cc2-xs-3a2-001
-1d0 cc1td-cc2-gs-1a1-001
$pointval
and invoke
  ricc2 -fanal
This will generate the files my_favourite_diffden and my_favourite_diffden.map. The latter can be converted into gOpenMol format as described in Section 12.2.


next up previous contents index
Next: Fast geometry optimizations with Up: Visualization of densities and Previous: Default density analysis and   Contents   Index
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