7.13 Core Ionization Energies and Core-Excited States

7.13.2 Job Control for X-ray spectroscopy with TDDFT

(June 30, 2021)

Also see section 7.3.3.

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
       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
       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
       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
       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