BOND_ORBITALS

Calculate intrinsic bond orbitals using localized MOs in IAO basis. [Edit on GitHub]

Subsections

Keywords

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: NUMERIC
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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COMMON_ITERATION_LEVELS

Type: integer
Default: 1
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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ENERGY_LOCALIZATION_FUNCTION

Type: enum
Default: NONE

Description: Function for energy localization: f(e_i), e_i orbital energy

Valid values:

  • NONE Don’t use energy localization.

  • ENERGY Use orbital energies for localization.

  • OCCUPATION Use occupation numbers for localization.

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ENERGY_LOCALIZATION_WEIGHT

Type: real
Default: 0.00000000E+000
Usage: ENERGY_LOCALIZATION_WEIGHT 0.1

Description: Weight given to energy localization, using f(e_i) function

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FILENAME

Type: string
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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LOCALIZATION_OPERATOR

Type: enum
Default: PIPEK_MEZEY

Description: Operator to be optimized for orbital localization

Valid values:

  • PIPEK_MEZEY Use Pipek-Mezey operator (order 2)

  • PIPEK_MEZEY_4 Use Pipek-Mezey operator (order 4)

  • L1NORM Use L1 norm

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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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__CONTROL_VAL

Type: integer
Default: 8

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

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