BASIS

Purpose

A segmented gaussian basis set object for quatum mechanical calculations.

Synopsis

This is essentially just a SHELLVEC with a label for the name of the basis set.

It's functionality is limited to reading input and unnormalising or renormalising.

Default input data order

BASIS_INPUT_DATA_ORDER     [ label= shells= ]

Listing of keywords

gamess-us=

Read in a basis set in the GAMESS-US or CADPAC style input; the input format does not form part of the TONTO system.

  • The input is comprised of label= followed by a SHELLVEC input order of l_chr=, n_cc=, junk,ex,cc=

  • Refer to the SHELL module documentation for further information

label= STR

Read a basis label

  • The label should be unique

  • If a basis set library or file is to be used, the label should correspond to an existing basis set in the library or file

put

Print out information about the atom to stdout in human readable form

shells= SHELLVEC

Read in a list of shells describing the basis set.

  • So far, only segmented basis sets can be entered

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