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

ORIG_EXT_FILE_NAME
ORIG_MARKED_STATE
ORIG_MO_INDEX
ORIG_SCALE
ORIG_SPIN_INDEX
ORIG_TYPE
RESULT_MARKED_STATE
RESULT_MO_INDEX
RESULT_SCALE
RESULT_SPIN_INDEX
REVERSE_MO_INDEX

Keyword descriptions

ORIG_EXT_FILE_NAME

Type: string
Default: EMPTY
Usage: ORIG_EXT_FILE_NAME

Description: 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.

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ORIG_MARKED_STATE

Type: integer
Default: 0
Usage: ORIG_MARKED_STATE 1

Description: Specifies the MO according to the marks set in MOLECULAR_STATES. The value corresponds to the repetition of MARK_STATES in MOLECULAR_STATES

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ORIG_MO_INDEX

Type: integer
Default: 0
Usage: ORIG_MO_INDEX 1

Description: 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.

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ORIG_SCALE

Type: real
Usage: ORIG_SCALE 0.0

Description: Scaling factor of the original variable (b).

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ORIG_SPIN_INDEX

Type: enum
Default: ALPHA

Description: Spin of the MO (x) to be modified.

Valid values:

ALPHA Majority spin
BETA Minority spin

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ORIG_TYPE

Type: enum
Default: OCCUPIED
Usage: ORIG_TYPE OCCUPIED

Description: 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.

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.

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RESULT_MARKED_STATE

Type: integer
Default: 0
Usage: RESULT_MARKED_STATE 1

Description: Specifies the MO according to the marks set in MOLECULAR_STATES. The value corresponds to the repetition of MARK_STATES in MOLECULAR_STATES

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RESULT_MO_INDEX

Type: integer
Default: 0
Usage: RESULT_MO_INDEX 1

Description: 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.

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RESULT_SCALE

Type: real
Usage: RESULT_SCALE 0.0

Description: Scaling factor of the result variable (a).

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RESULT_SPIN_INDEX

Type: enum
Default: ALPHA

Description: Spin of the MO (y) to be modified.

Valid values:

ALPHA Majority spin
BETA Minority spin

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REVERSE_MO_INDEX

Type: logical
Default: F
Lone keyword: T

Description: 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.

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