DERIVED_BASIS_SETS

Section can be repeated.

This section can be used to create subsets of a basis which will be fitted at the same time. This is especially useful if connected bsis sets e.g. TZVP, DZVP, SZV should be fitted. [Edit on GitHub]

Keywords

BASIS_SET_NAME
REFERENCE_SET
REMOVE_CONTRACTION
REMOVE_SET

Keyword descriptions

BASIS_SET_NAME: string

Usage: BASIS_SET_NAME {word}

Defines the name of the derived basis set, which will be automatically generated otherwise. [Edit on GitHub]

REFERENCE_SET: integer = 0 

Usage: REFERENCE_SET INTEGER

Specifies the reference basis ID which is used as template to create the new set. The original basis has ID 0. All following sets are counted in order as specified in the Input. The descriptors always assume the structure of the input basis set. [Edit on GitHub]

REMOVE_CONTRACTION: integer[3]

Keyword can be repeated.

Usage: REMOVE_CONTRACTION SET L ICONTRACTION

Can be used to remove a contraction from the reference basis set. The contraction is speciefied by set number, angular momentum and number of contraction. The descriptors always assume the structure of the input basis set. [Edit on GitHub]

REMOVE_SET: integer

Keyword can be repeated.

Usage: REMOVE_SET SET

Can be used to remove a set from the reference basis set. [Edit on GitHub]