UPDATE

Section can be repeated.

Update a result MO with with a linear combination of original MOs. This section can be repeated to build arbitrary linear combinations using repeatedly y=ay+bx. RESULT is (y), RESULT_SCALE is (a), ORIG is (x), ORIG_SCALE is (b) [Edit on GitHub]

Keywords

Keyword descriptions

ORIG_EXT_FILE_NAME: string = EMPTY

Usage: ORIG_EXT_FILE_NAME

Name of the wavefunction file to read the original MO from. For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. If no file is specified, the run will crash. Currently, a RTP restart file (.rtpwfn) cannot be used as reference. Currently, this file SHALL have the basis set, number of MO and the same number of spin as the one from the SCF cycle. [Edit on GitHub]

ORIG_MARKED_STATE: integer = 0

Usage: ORIG_MARKED_STATE 1

Specifies the MO according to the marks set in MOLECULAR_STATES. The value corresponds to the repetition of MARK_STATES in MOLECULAR_STATES [Edit on GitHub]

ORIG_MO_INDEX: integer = 0

Usage: ORIG_MO_INDEX 1

Index of the original MO (x). If ORIG_TYPE is OCCUPIED, it counts down in energy: set to 1 to point to the highest MO and to 3 for the highest MO-2. If ORIG_TYPE is VIRTUAL, it counts up in energy: set to 1 to point to the lowest virtual MO and to 3 for the lowest MO+2. If ORIG_TYPE is EXTERNAL, it counts down in energy for the external set of MOs: set to 1 to point to the highest MO and to 3 for the highest MO-2. Do not set to zero or negative values. [Edit on GitHub]

ORIG_SCALE: real

Usage: ORIG_SCALE 0.0

Scaling factor of the original variable (b). [Edit on GitHub]

ORIG_SPIN_INDEX: enum = ALPHA

Valid values:

  • ALPHA Majority spin

  • BETA Minority spin

Spin of the MO (x) to be modified. [Edit on GitHub]

ORIG_TYPE: enum = OCCUPIED

Usage: ORIG_TYPE OCCUPIED

Valid values:

  • OCCUPIED The original MO is the result of the SCF procedure. This can also contain unoccupied MOs if the SCF%ADDED_MOS keyword was used.

  • VIRTUAL The original MO is taken from the result of additional MOs calculated a posteriori of the SCF by request of the user. E.g. by specifying print%mo_cubes%nlumo.

  • EXTERNAL The orginal MO is from an external .wfn file. Use the keyword ORIG_EXT_FILE_NAME to define its name.

Type of the original MO. Note that if ADDED_MOS was used in the SCF construction of the MO matrix, these extra MOs are also treated as OCCUPIED. [Edit on GitHub]

RESULT_MARKED_STATE: integer = 0

Usage: ORIG_MARKED_STATE 1

Specifies the MO according to the marks set in MOLECULAR_STATES. The value corresponds to the repetition of MARK_STATES in MOLECULAR_STATES [Edit on GitHub]

RESULT_MO_INDEX: integer = 0

Usage: RESULT_MO_INDEX 1

Index of the MO (y) to be modified. Counting down in energy: set to 1 for the highest MO, to 3 for the highest MO-2. [Edit on GitHub]

RESULT_SCALE: real

Usage: RESULT_SCALE 0.0

Scaling factor of the result variable (a). [Edit on GitHub]

RESULT_SPIN_INDEX: enum = ALPHA

Valid values:

  • ALPHA Majority spin

  • BETA Minority spin

Spin of the MO (y) to be modified. [Edit on GitHub]

REVERSE_MO_INDEX: logical = F

Lone keyword: T

Reverses the index order of the OCCUPIED and EXTERNAL MOs. With this keyword ORIG_MO_INDEX/RESULT_MO_INDEX 1 point to the lowest energy MO (instead of the highest) and counts up in energy. The VIRTUAL MOs indexing is unchanged. [Edit on GitHub]