energy

Performs a single-point energy calculation. This command can appear in the global context.

Subcommands

• dc_dft
• dft
• emft
• hf
• mm
• mp2
• oniom
• structure
• xtb

Options

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