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Basis functions are used in Molpro not just for representing orbitals,
but also for providing auxiliary sets for density fitting (see
15)
and for simplifying integrals through approximate identity resolution
in explicitly-correlated methods (see 35).
In order to accommodate this, the program maintains internally a
number of different *sets*. The first of these always has the
name `ORBITAL` and is the primary basis set for representing
orbitals, and others can be defined as necessary as described below,
or else are constructed automatically by the program when required. In
the latter case, the density-fitting and other modules attempt to
guess a reasonable libary fitting basis that should be appropriate for
the orbital basis set; it is advisable to check the choice when using
anything other than a standard orbital basis set.
The basis sets may either be taken from the
library,
or may be specified
explicitly, or any combination. Optionally, the
basis function type can be chosen using the `CARTESIAN` or `SPHERICAL`
commands.

** Next:** 11.2 Cartesian and spherical
** Up:** 11 BASIS INPUT
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manual
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basis

molpro@molpro.net 2018-05-19