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fukui

Compute atom-resolved Fukui reactivity indices.

The algorithm uses finite-difference differentiation of charge populations with respect to electron number, as suggested in Yang and Mortier, JACS, 108, 5708 (1986).

The input should contain structure and and one suitable method subcommand. Options specifying the underlying population analysis can be specified through the population subcommand.

For example, Fukui indices can be computed as follows:

fukui(
  structure(molecule = methanol)
  population(method = mulliken)
  xtb()
)

This command can appear in the global context.

Subcommands

Options

charge_delta

Amount by which to change total molecular charge in the finite differences calculation.

  • The type is real
  • The default is 0.01
  • The value must be positive
name

Specify the name of a set of results.

This option is deprecated.

  • The type is string
  • There is no default value.
print_level

Print level.

  • The type is int
  • There is no default value.
  • The value must be one of:
    • -2 - No output
    • -1 - Minimum output
    • 0 - Output that doesn't scale with system size
    • 1 - Output that scales linearly with system size
    • 2 - (Debugging) output that scales quadratically with system size
    • 3 - (Debugging) output that scales cubically with system size