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follow_mode

Displace a geometry along a normal mode of a loaded hessian calculation.

hess := hessian(
structure(molecule=water)
xtb()
)

positive := follow_mode(
load = hess
mode = 1
step_size = 1.0e-3 bohr
)

gradient(
structure(load=positive)
xtb()
)
This command can appear in the global context.

Options

load

Name of result set of a previous hessian calculation.

This option is mandatory.

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

Index of the normal mode that will be stepped along (indexing from 1).

This option is mandatory.

  • The type is int
  • There is no default value.
  • 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
step_size

Specify the step size.

This option is mandatory.

  • The type is quantity
  • There is no default value.