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

• COEFFICIENTS

• COMMON_ITERATION_LEVELS

• ENERGIES

• FILENAME

• LOG_PRINT_KEY

• MO_INDEX_RANGE

• NDIGITS

• OCCUPATION_NUMBERS

• OCCUPATION_NUMBERS_STATS

• __CONTROL_VAL

Keyword descriptions

SECTION_PARAMETERS: enum = HIGH

Lone keyword: SILENT

Usage: silent

Valid values:

• ON

• OFF

• SILENT

• LOW

• MEDIUM

• HIGH

• DEBUG

Level starting at which this property is printed [Edit on GitHub]

ADD_LAST: enum = NO

Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)

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

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]

CARTESIAN: logical = F

Lone keyword: T

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

COEFFICIENTS: logical = F

Aliases: EIGENVECTORS ,EIGVECS

Lone keyword: T

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

COMMON_ITERATION_LEVELS: integer = 0

Usage: COMMON_ITERATION_LEVELS

How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file) [Edit on GitHub]

ENERGIES: logical = F

Aliases: EIGENVALUES ,EIGVALS

Lone keyword: T

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

FILENAME: string = __STD_OUT__

Usage: FILENAME ./filename

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. [Edit on GitHub]

LOG_PRINT_KEY: logical = F

Lone keyword: T

Usage: LOG_PRINT_KEY

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: integer[2] = 0 0

Aliases: MO_RANGE ,RANGE

Usage: MO_INDEX_RANGE 10 15

Print only the requested subset of MOs. The indices of the first and the last MO have to be specified to define the range. [Edit on GitHub]

NDIGITS: integer = 6

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

OCCUPATION_NUMBERS: logical = F

Aliases: OCCNUMS

Lone keyword: T

Print the MO occupation numbers. [Edit on GitHub]

OCCUPATION_NUMBERS_STATS: string = .FALSE. 1.0E-6

Aliases: OCCNUMSTATS

Lone keyword: .TRUE.

Usage: OCCUPATION_NUMBERS_STATS {Logical} [{Real}]

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: integer = 8

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