UPDATE

Section can be repeated.

update a result MO with with a linear combination of of original MOs. This section can be repeated to build arbitrary linear combinations using repeatedly y=ay+bx. [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 HOMO and to 3 for the HOMO-3. If ORIG_TYPE is VIRTUAL, it counts up in energy: set to 1 to point to the LUMO and to 3 for the LUMO+3. If ORIG_TYPE is EXTERNAL, it counts down in energy for the external set of MOs: set to 1 to point to the HOMO and to 3 for the HOMO-3. Do not set to zero or negative values. [Edit on GitHub]

ORIG_SCALE: real

Usage: ORIG_SCALE 0.0

Scaling factor of the result 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 in the MOs matrix itself.

  • VIRTUAL The original MO is not in the MOs matrix but in the ‘unoccupied’ one. The SCF cycle shall provide it.

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

Type of the orgine MO. Note that using VIRTUAL along with an RTP run with INITIAL_WFN=RESTART_WFN will probably crash since no virtual state will be available. [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 HOMO, to 3 for the HOMO-3. [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]