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Contents 1 Small component basis set 1.1 By kinetic balance 1.2 Explicitly typed basis sets 1.3 MOLFDIR-type basis sets

Small component basis set

After the large component basis set the small component basis set can be specified. If nothing is specified it is equivalent to specifying SMALL KINBAL (see below). There are three possibilities for giving the basis set.

By kinetic balance

DIRAC
Water
aug-cc-pVDZ basis (note that a tight p has NOT been added)
C   2    2  X  Y
        8.    1
O      .0000000000        0.0000000000        -.2249058930
LARGE BASIS aug-cc-pVDZ
SMALL KINBAL

The small component basis is generated using kinetic balance. The small component basis set will always be uncontracted, independent of whether the large component basis set is contracted or not.

Explicitly typed basis sets

DIRAC
Water
aug-cc-pVDZ basis (note that a tight p has NOT been added)
C   2    2  X  Y
        8.    1
O      .0000000000        0.0000000000        -.2249058930
LARGE BASIS aug-cc-pVDZ
SMALL EXPLICIT  3    1    1    1
...

Syntax is analogous to LARGE EXPLICIT.

MOLFDIR-type basis sets

DIRAC
Water
MOLFDIR basis
C   2    2  X  Y
        8.    1
O      .0000000000        0.0000000000        -.2249058930
LARGE MOLFBAS Oxygen-xyz.bas
SMALL MOLFBAS Oxygen-xyz.bas

The MOLFDIR basis set file(s) (here: Oxygen-xyz.bas) must be copied to the scratch area, for example using the pam script:

pam ... -copy "Oxygen-xyz.bas ..."