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Reinstate and update limitations page, link to from index (#109)
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Co-authored-by: Magnus Ringholm <magnus.ringholm@uit.no>
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ringholm and Magnus Ringholm committed Aug 16, 2020
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1 change: 1 addition & 0 deletions doc/index.rst
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Expand Up @@ -19,6 +19,7 @@ you can get involved.
programs_with_openrsp.rst
papers_openrsp_all.rst
theoretical_background.rst
doc/limitations.rst

.. toctree::
:maxdepth: 1
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11 changes: 7 additions & 4 deletions doc/manual/limitations.rst
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Expand Up @@ -4,8 +4,8 @@ Limitations or Known Problems
-----------------------------

* "T matrix contributions" - i.e. contributions from the perturbed
"half-time-differentiated" overlap matrix - are not yet supported in the
newest version of the code. These contributions are only nonzero for
"half-time-differentiated" overlap matrix - are not yet supported.
These contributions are only nonzero for
perturbations that both a) affect the basis set and b) have frequencies other
than zero. The most relevant such kind of perturbation is the magnetic dipole
perturbations using London atomic orbitals. Properties consisting of only
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For the time being, we do not suggest that users change the type of
``QcPertInt``, because other integer types are not supported by OpenRSP yet.

* The current implementation of residues is just tested for electric field
perturbations and single residues.
* The current implementation for calculation of residues of response functions
is significantly limited in generality. Currently, only electric dipole perturbations
and single residues are possible; furthermore, there are significant limitations for
the calculation setup. These limitations are described in further detail in the manual
of LSDalton in its (at the time of writing unreleased) 2020 version.

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