# CalculationMode

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#### CalculationMode

Section Calculation Modes
Type integer
Default gs

Decides what kind of calculation is to be performed.

Options:

• gs:
Calculation of the ground state.
• unocc:
Calculation of unoccupied/virtual KS states. Can also be used for a non-self-consistent calculation of states at arbitrary k-points, if density.obf from gs is provided in the restart/gs directory.
• td:
Time-dependent calculation (experimental for periodic systems).
• go:
Optimization of the geometry.
• opt_control:
Optimal control.
• em_resp:
Calculation of the electromagnetic response: electric polarizabilities and hyperpolarizabilities and magnetic susceptibilities (experimental for periodic systems).
• casida:
Excitations via Casida linear-response TDDFT; for finite systems only.
• vdw:
Calculate van der Waals coefficients.
• vib_modes:
Calculation of the vibrational modes.
• one_shot:
Obsolete. Use gs with MaximumIter = 0 instead.
• kdotp:
Calculation of effective masses by $\vec{k} \cdot \vec{p}$ perturbation theory (experimental).
• dummy:
This calculation mode does nothing. Useful for debugging, testing and benchmarking.
• invert_ks:
Invert the Kohn-Sham equations (experimental).
• test:
• recipe:
Prints out a tasty recipe.

Source information

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