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9 INTEGRATION

  This chapter describes the input for the integral program. In general, this has the following structure:

INT (invokes integral program)
<symmetry specification>
<geometry specification>
<optional point charge lattice specification>
<optional effective core potential (ECP) specification>
<basis set specification>
<-> (indicates end of basis set input; may be omitted if unambiguous)
<miscellaneous options>

In MOLPRO-94, the basis set and the geometry can be defined beforehand in BASIS and GEOMETRY blocks, and then only the command INT without any further specifications is needed.

Each step will be described in the following sections.




Peter Knowles (P.J.Knowles@bham.ac.uk) and
Hans-Joachim Werner (werner@theochem.uni-stuttgart.de)