GAUSSIAN

Purpose

For describing a single gaussian function at any position in space, and with a given angular momentum l.

Synopsis

The gaussian module is used mainly to help in defining gaussian pair data (see the GAUSSIAN2 module) or gaussian quartet data (see the GAUSSIAN4 module). These are used for one-electron and two electron integrals.

Default input data order

There is no associated GAUSSIANVEC type; an input data order has not been defined.

Listing of keywords

ex= REAL

Read the exponent of the gaussian.

l= INT|STR

Read either an integer representing the l value of the gaussian; or read a single character representing the angular momentum.

  • If the inputted data in an integer, it must be non-negative

  • If the inputted data in a character is must be s, p, d, f, g, ..., z

  • See also l_chr= and l_int=

l_chr= STR

Read a single character representing the angular momentum of the gaussian.

  • Must be s, p, d, f, g, ..., z

  • See also l= and l_int=

l_int= INT

Read a single integer which is the angular momentum of the gaussian.

  • Inputted data must be non-negative

  • See also l= and l_chr=

pos= REALVEC(3)

Read the position of the gaussian.

units= STR

Read a string which describes the units of the next inputted numerical entity; that is, the next real or complex number, real or complex vector, or real or complex matrix.

  • The default atomic units are restored after the numerical entity has been inputted

  • Warning: if the next inputted datum is not a numerical entity, the new units keyword remains in force