MO

Controls the printing of the molecular orbital (MO) information. The requested MO information is printed for all occupied MOs by default. Use the MO_INDEX_RANGE keyword to restrict the number of the MOs or to print the MO information for unoccupied MOs. With diagonalization, an explicit positive range or -1 as its last index makes the requested MOs available automatically, up to the AO basis size. ADDED_MOS can make extra MOs available independently of this print request. With OT, it is sufficient to specify the desired MO_INDEX_RANGE. The OT eigensolver can be controlled with the EPS_LUMO and MAX_ITER_LUMO keywords in the SCF section. [Edit on GitHub]

Mentions: ⭐Molecular orbitals output

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS

🔗

Type: enum
Default: HIGH
Lone keyword: SILENT
Usage: silent

Description: Level starting at which this property is printed. Printing is activated when the GLOBAL/PRINT_LEVEL of a task is higher than or equal to the level as specified here; to override this comparison, use ON to always print or OFF to never print. Explicitly giving the section without a level or ON or OFF is treated as if SILENT is specified, whereas omitting the section is treated implicitly using the default value. [Edit on GitHub]

Valid values:

  • ON

  • OFF

  • SILENT

  • LOW

  • MEDIUM

  • HIGH

  • DEBUG

ADD_LAST

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Type: enum
Default: NO
Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)

Description: If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step. [Edit on GitHub]

Valid values:

  • NO Do not mark last iteration specifically

  • NUMERIC Mark last iteration with its iteration number

  • SYMBOLIC Mark last iteration with lowercase letter l

CARTESIAN

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Type: logical
Default: F
Lone keyword: T

Description: Print the MOs in the Cartesian basis instead of the default spherical basis. [Edit on GitHub]

Mentions: ⭐Molecular orbitals output

CARTESIAN_OVERLAP

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Type: logical
Default: F
Lone keyword: T

Description: Print the Cartesian overlap matrix in line with Cartesian MO coefficients. [Edit on GitHub]

Mentions: ⭐Molecular orbitals output

COEFFICIENTS

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Type: logical
Default: F
Aliases: EIGENVECTORS, EIGVECS
Lone keyword: T

Description: Print the MO coefficients (eigenvectors). [Edit on GitHub]

Mentions: ⭐Molecular orbitals output

COMMON_ITERATION_LEVELS

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Type: integer
Default: 0
Usage: COMMON_ITERATION_LEVELS <INTEGER>

Description: How many iteration levels should be written in the same file (no extra information about the actual iteration level is written to the file). Set to 0 to use the current iteration level, 1 to use the next level, …, in the stack of iteration levels (printed by setting the GLOBAL/ITER_LEVEL_VERBOSITY to STACK). [Edit on GitHub]

ENERGIES

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Type: logical
Default: F
Aliases: EIGENVALUES, EIGVALS
Lone keyword: T

Description: Print the MO energies (eigenvalues). [Edit on GitHub]

Mentions: ⭐Molecular orbitals output

FILENAME

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Type: string
Default: __STD_OUT__
Value must be double-quoted if followed by inline comments.
Usage: FILENAME ./filename

Description: Controls part of the filename for output.

  • Use __STD_OUT__ (exactly as written here) for the screen or standard logger (stdout).

  • Use filename to obtain projectname-filename with projectname defined by &GLOBAL/PROJECT_NAME.

  • Use ./filename to get a filename with a middle name (if present), iteration numbers and extension always added to the filename.

  • Use =filename to get filename always exactly as typed, but please note that this can lead to clashes of filenames. [Edit on GitHub]

LOG_PRINT_KEY

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Type: logical
Default: F
Lone keyword: T
Usage: LOG_PRINT_KEY <LOGICAL>

Description: This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written) [Edit on GitHub]

MO_INDEX_RANGE

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Type: integer[2]
Default: 0 0
Aliases: MO_RANGE, RANGE
Usage: MO_INDEX_RANGE 10 15

Description: Print only the requested subset of MOs. The indices of the first and the last MO have to be specified to define the range. A positive range makes the requested MOs available automatically. -1 as the last MO index makes and prints all available orbitals with diagonalization and all orbitals with OT. [Edit on GitHub]

Mentions: ⭐Molecular orbitals output

NDIGITS

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Type: integer
Default: 6

Description: Specify the number of digits used to print the MO information. [Edit on GitHub]

OCCUPATION_NUMBERS

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Type: logical
Default: F
Aliases: OCCNUMS
Lone keyword: T

Description: Print the MO occupation numbers. [Edit on GitHub]

Mentions: ⭐Molecular orbitals output

OCCUPATION_NUMBERS_STATS

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Type: string[ ]
Default: .FALSE. 1.0E-6
Aliases: OCCNUMSTATS
Lone keyword: .TRUE.
Usage: OCCUPATION_NUMBERS_STATS {Logical} [{Real}]

Description: Print some stats (max number of occupied MOs, etc.) of the MO occupation numbers. First logical toggles stats printing, first real is the occupied threshold. [Edit on GitHub]

__CONTROL_VAL

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Type: integer
Default: 8

Description: hidden parameter that controls storage, printing,… of the print_key [Edit on GitHub]