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, additional MOs have to be made available for printout using the ADDED_MOS keyword in the SCF section. 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]

Subsections

• EACH

Keywords

• SECTION_PARAMETERS

• ADD_LAST

• CARTESIAN

• CARTESIAN_OVERLAP

• COEFFICIENTS

• COMMON_ITERATION_LEVELS

• ENERGIES

• FILENAME

• LOG_PRINT_KEY

• MO_INDEX_RANGE

• NDIGITS

• OCCUPATION_NUMBERS

• OCCUPATION_NUMBERS_STATS

• __CONTROL_VAL

Keyword descriptions

SECTION_PARAMETERS

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

Description: Level starting at which this property is printed

Valid values:

• ON

• OFF

• SILENT

• LOW

• MEDIUM

• HIGH

• DEBUG

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ADD_LAST

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.

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

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CARTESIAN

Type: logical
Default: F
Lone keyword: T

Description: Print the MOs in the Cartesian basis instead of the default spherical basis.

Mentions: ⭐Molecular orbitals output

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CARTESIAN_OVERLAP

Type: logical
Default: F
Lone keyword: T

Description: Print the Cartesian overlap matrix in line with Cartesian MO coefficients.

Mentions: ⭐Molecular orbitals output

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COEFFICIENTS

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

Description: Print the MO coefficients (eigenvectors).

Mentions: ⭐Molecular orbitals output

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COMMON_ITERATION_LEVELS

Type: integer
Default: 0
Usage: COMMON_ITERATION_LEVELS

Description: How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)

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ENERGIES

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

Description: Print the MO energies (eigenvalues).

Mentions: ⭐Molecular orbitals output

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FILENAME

Type: string
Default: __STD_OUT__
Usage: FILENAME ./filename

Description: controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.

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LOG_PRINT_KEY

Type: logical
Default: F
Lone keyword: T
Usage: LOG_PRINT_KEY

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)

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MO_INDEX_RANGE

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. -1 as the last MO index prints all available orbitals with diagonalisation (ADDED_MOS) and all orbitals with OT.

Mentions: ⭐Molecular orbitals output

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NDIGITS

Type: integer
Default: 6

Description: Specify the number of digits used to print the MO information.

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OCCUPATION_NUMBERS

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

Description: Print the MO occupation numbers.

Mentions: ⭐Molecular orbitals output

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OCCUPATION_NUMBERS_STATS

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.

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__CONTROL_VAL

Type: integer
Default: 8

Description: hidden parameter that controls storage, printing,… of the print_key

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