control name	keyword	function
Task	Calculate	Calculation type.
Method	Functional	Density functional (additional choices are available on the DMol3 Method Options control panel).
Basis Set	Basis	Type of numerical atomic orbital basis set (additional choices are available on the DMol3 Basis Sets Choice control panel).
Charge	Charge	Molecular charge (not used for periodic models).
Core	Pseudopotential	Use effective core potentials or all-electron scalar relativity.
Calculate Electronic Properties		Properties specified in the Properties... panel will be calculated during the DMol3 calculations.
Output Options	Print	Select level of descriptive output to be printed in the output files.
Environment		Uniform electric field or the COSMO solvation model.
SCF Options		Select parameters concerned with the SCF calculation to be performed.

control name	keyword	function
Memory	Max_Memory	Maximum memory (Megabytes) available for a DMol3 run.
Loop Length	Max_Loop	Maximum size of program loops.

control name	keyword	function
Energy	Opt_Energy_Convergence	Energy threshold for geometry optimization.
Gradient	Opt_Gradient_Convergence	Gradient threshold for geometry optimization.
Displacement	Opt_Displacement_Convergence	Convergence threshold for maximum atom displacement.
Iterations	Opt_Iterations	Number of optimization cycles allowed.
Continue without Optimization Convergence	Opt_Iterations	Continue calculation regardless of whether optimization is complete after Opt_Iterations.
Coordinate Choice	Opt_Coordinate_System	Coordinate system to use in the DMol3 calculation.
Hessian Update Scheme	Opt_Hessian_Update	Method for updating the Hessian (BFGS or Powell).
Read Hessian from File	Opt_Restart	Read in a precalculated Hessian file to start the optimization.

control name	keyword	function
Modes Removed	Opt_Hessian_Project	Whether to remove all zero-frequency modes.
Maximum Step Size	Opt_Displacement_Convergence	Maximum allowed step size.
Gradient Tolerance for Steepest Descent Step	Opt_Steep_Tol	Gradient threshold to switch to steepest-descents method.
Number of GDIIS Vectors	Opt_GDIIS	Maximum size of subspace for GDIIS.

control name	keyword	function
Finite Difference Steps	Vibration_Steps	Use 1- or 2-point differences of gradients.
Length	Vibration_Steps	Step size for finite differences.
Modes Removed	Vibration_Project	Project all zero-frequency modes from the Hessian.
Restart Frequency Calculation	Vibration_Restart	Restart on interrupted frequency calculation.

control name	keyword	function
Energy	Opt_Energy_Convergence	Energy threshold for geometry optimization.
Gradient	Opt_Gradient_Convergence	Gradient threshold for geometry optimization.
Displacement	Opt_Displacement_Convergence	Convergence threshold for maximum atom displacement.
Iterations	Opt_Iterations	Number of optimization cycles allowed.
Continue without Optimization Convergence	Opt_Iterations	Continue calculation regardless of whether optimization is complete after Opt_Iterations.
Coordinate Choice	Opt_Coordinate_System	Coordinate system to use in the DMol3 calculation.
Hessian Update Scheme	Opt_Hessian_Update	Method for updating the Hessian (BFGS or Powell).
Read Hessian from File	Opt_Restart	Read in a precalculated Hessian file to start the optimization.
Hessian Mode to Follow	Opt_TS_Mode	Which mode to follow in searching for the transition state.

control name	keyword	function
Density Functional Choice	Functional	Density functional.
Apply Nonlocal DFT After Local DFT	Functional_Post_LDA	Perform nonlocal DFT energy calculation after the LDA task is completed.
Numerical Integration Grid	Integration_Grid	Quality of numerical integration grid.
Multipolar Expansion of Density	Aux_Density	Size of multipolar expansion for potential.
Use Harris Functional	Harris	Use Harris functional approximation during the calculation.

control name	keyword	function
Basis Set	Basis	Type of numeric atomic orbital basis.
Use a Real Space Cutoff	Atom_Rcut	Extension of the atomic basis set.
Basis Set Version	Basis_Version	Basis set version used in calculations.

control name	keyword	function
Spin Polarization	Spin_Polarization	Use spin-restricted or -unrestricted wavefunctions.
Constrain Spin	Spin	Excess of electrons of alpha over beta manifold.
Initial Spin Populations	Start_Spin_Populations	Assign initial spin density on atoms.
Occupations	Occupation	Orbital occupation specification.

control name	keyword	function
Spin on Selected Atoms	Start_Spin_Populations	Assign spin to selected atoms.
Spin Scale Factor	Start_Spin_Populations	Assign spin, including scale factors, to selected atoms.

control name	keyword	function
Mulliken Analysis	Mulliken_Analysis	Mulliken atomic population analysis (charge, population, or full).
Density of States	Partial_DOS	Print the partial DOS coefficients to a .dos file.
Hirshfeld Analysis	Hirshfeld_Analysis	Hirshfeld atomic population analysis (charge, dipole, or quadrupole).
Orbitals Electron Densities Electron Potentials controls	Plot	Specify properties to be plotted (density, deformation, spin density, difference, potential, HOMO, LUMO, alpha density, beta density, Fermi, orbital).
Bond Strength	Bond_Order	Calculate Mulliken and Mayer bond orders and valence indices (not for periodic models).
Electrostatic Moments	Electrostatic_Moments	Compute dipole moment (not for periodic models).
Nuclear Electric Field Gradients	Nuclear_EFG	Calculate electric field gradients at nuclei (not for periodic models).
Calculate Spectrum	Optical _Absorption	Calculate optical absorption spectrum and write results to .optabs file (not for periodic models).
from	Lower_Energy_Limit	Set lower bound for optical absorption spectrum (not for periodic models).
to	Upper_Energy_Limit	Set upper bound for optical absorption spectrum (not for periodic models).

control name	keyword	function
Convergence Criterion	SCF_Density_Convergence	Density convergence threshold for SCF equations.
Maximum Number of Cycles	SCF_Iterations	Maximum number of SCF iterations.
Continue without Optimization Convergence	SCF_Iterations	Continue calculation regardless of whether SCF converges.
Number of DIIS Expansion Vectors	SCF_DIIS	Maximum size of subspace for DIIS procedure.
Start DIIS below Convergence Value	SCF_DIIS	Start DIIS procedure after the convergence of the SCF falls below the threshold.
Charge Mixing	SCF_Charge_Mixing	Mixing coefficient for charge density.
Spin Mixing	SCF_Spin_Mixing	Mixing coefficient for spin density.
Maximum Number of Bad SCF Cycles	SCF_Number_Bad_Steps	Number of bad (divergent) iterations before aborting SCF run.
Direct SCF Procedure	SCF_Direct	Use direct version for SCF run.
Restart SCF Calculations	SCF_Restart	Restart an SCF calculation from a previously converged wavefunction.

control name	keyword	function
Apply Uniform E-Field	Electric_Field	Allows you to impose static electric field.
COSMO Solvation	COSMO	COSMO model is used to represent solvent environment.

control name	keyword	function
Constraint Type	Opt_Constraint_Method	Select method to handle constraints for optimization (Lagrange/Penalty, Lagrange, Penalty, Penalty/Lagrange).
Define Constraint	Opt_Fixed	Number of atoms with Cartesian coordinates fixed during geometry optimization.
Define Constraint	Opt_Constraint	Number of atoms constrained and the constrained value of internal coordinate (not for periodic models).

control name	keyword	function
Molecular Dynamics	Molecular_Dynamics	Perform molecular dynamics simulation.
Simulated Annealing	Simulated_Annealing	Perform simulated annealing.