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# 7.13.3 Job Control for X-ray spectroscopy with TDDFT

(February 4, 2022)

Also see section 7.3.3.

REL_SHIFT

REL_SHIFT
Corrects the calculated TDDFT excitation energy for scalar relativistic effects.
TYPE:
INTEGER
DEFAULT:
No default
OPTIONS:
$n$ Corresponding to the nuclear charge of the core-ionised element.
RECOMMENDATION:
None

FAST_XAS

FAST_XAS
Controls whether fast TDDFT for core excitations is used.
TYPE:
LOGICAL
DEFAULT:
FALSE Normal TDDFT calculation.
OPTIONS:
TRUE Use fast TDDFT.
RECOMMENDATION:
None

XAS_SCREEN_LEVEL

XAS_SCREEN_LEVEL
Sets the integral screening procedure for fast TDDFT.
TYPE:
INTEGER
DEFAULT:
No default
OPTIONS:
$1$ only evaluate integrals that include the inner core basis function on relevant atom(s). $2$ only evaluate integrals that include basis functions on relevant atom(s).
RECOMMENDATION:
1

XAS_EDGE

XAS_EDGE
Specifies the nuclear charge of element being excited.
TYPE:
INTEGER
DEFAULT:
No default
OPTIONS:
$n$ Corresponding to the nuclear charge of element being excited.
RECOMMENDATION:
None

TDDFT_NVIRT

TDDFT_NVIRT
Specifies the number of virtual orbitals included in the XAS TDDFT calculation.
TYPE:
INTEGER
DEFAULT:
No default
OPTIONS:
$n$ Corresponding to the lowest energy $n$ virtual orbitals.
RECOMMENDATION:
None