DONOR_STATES

Specifications for the donor states from which core electrons are excited [Edit on GitHub]

Keywords

ATOM_LIST
DEFINE_EXCITED
KIND_LIST
LOCALIZE
N_SEARCH
STATE_TYPES

Keyword descriptions

ATOM_LIST: integer

Aliases: AT_LIST

Usage: ATOM_LIST {integer} {integer} .. {integer}

Indices of the atoms to be excited. Keyword only taken into account if DEFINE_EXCITED = BY_INDEX [Edit on GitHub]

DEFINE_EXCITED: enum = BY_INDEX 

Usage: DEFINE_EXCITED {string}

Valid values:

BY_INDEX Excited atoms are defined by a list of indices
BY_KIND Excited atoms are defined by a list of atomic kinds

Whether the atoms to be excited should be defined by a list of atom indices or by a list of atom kinds. [Edit on GitHub]

KIND_LIST: string

Usage: KIND_LIST {string} {string} .. {string}

Kind of atoms to be excited. All atoms of the specified kinds are considered. Keyword only taken into account if DEFINE_EXCITED = BY_KIND [Edit on GitHub]

LOCALIZE: logical = F 

Aliases: LOC ,DO_LOC

Lone keyword: T

Usage: LOCALIZE {logical}

Whether the N_SEARCH potential donor states should be actively localized. Necessary in case of excited atoms equivalent under symmetry or GW2X correction. [Edit on GitHub]

N_SEARCH: integer = -1 

Usage: N_SEARCH {integer}

Mentions: ⭐X-Ray Absorption from TDDFT

Number of MOs (per spin) to search to find specified donor core orbitals, starting from the lowest in energy and upward. By default, all HOMOs are searched. If the LOCALIZE keyword is used, then all searched states are first localized. [Edit on GitHub]

STATE_TYPES: enum = NE 

Keyword can be repeated.

Aliases: TYPES

Usage: STATE_TYPES {string} {string} .. {string}

Valid values:

1S 1s orbital
2S 2s orbital
2P 2p orbitals
NE not excited

Types of orbitals that are excited, for each atom/kind, in order to do LR-TDDFT driven xas spectra calculation. This keyword MUST have the same number of entries as the relevant KIND_LIST or ATOM_LIST. The order of the specified state types must correspond to the order of the relevant kinds/indices. This keyword can be repeated, useful when multiple orbital types should be excited for specific kinds/atoms. [Edit on GitHub]