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Description of restrictions in DmD calculations

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Kenneth Dyall 2000-01-03 20:10:24 +00:00
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doc/user/rel.tex
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@ -149,6 +149,10 @@ large and/or small component basis sets. For the one-electron approximation
the large and small component basis sets MUST be of the same size and
construction, i.e. differing only in the contraction coefficients.
It should also be noted that the relativistic code will NOT work with basis
sets that contain sp shells, nor will it work with ECPs. Both of these are
tested and flagged as an error.
Some examples follow. The first example sets up the data for a relativistic
calculation on water, using the library basis sets.