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

Type: string
Usage: BASIS_SET_NAME {word}

Description: Defines the name of the derived basis set, which will be automatically generated otherwise.

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REFERENCE_SET

Type: integer
Default: 0
Usage: REFERENCE_SET INTEGER

Description: 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.

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REMOVE_CONTRACTION

Type: integer[3]
Repeatable: yes
Usage: REMOVE_CONTRACTION SET L ICONTRACTION

Description: 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.

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REMOVE_SET

Type: integer
Repeatable: yes
Usage: REMOVE_SET SET

Description: Can be used to remove a set from the reference basis set.

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