Static Polarization

Name EMCalcDiagonalField
Section Linear Response::Static Polarization
Type logical
Default true

Calculate yz-field for $\beta_{xyz}$ hyperpolarizability, which is sometimes harder to converge. Only applies if ResponseMethod = finite_differences.

Name EMStartDensityIsZeroField
Section Linear Response::Static Polarization
Type logical
Default true

Use the charge density from the zero-field calculation as the starting density for SCF calculations with applied fields. For small fields, this will be fastest. If there is trouble converging with larger fields, set to false, to initialize the calculation for each field from scratch, as specified by the LCAO variables. Only applies if ResponseMethod = finite_differences.

Name EMStaticElectricField
Section Linear Response::Static Polarization
Type float
Default 0.01 a.u.

Magnitude of the static electric field used to calculate the static polarizability, if ResponseMethod = finite_differences.

Name EMVerbose
Section Linear Response::Static Polarization
Type logical
Default false

Write full SCF output. Only applies if ResponseMethod = finite_differences.

Name EMWriteRestartDensities
Section Linear Response::Static Polarization
Type logical
Default true

Write density after each calculation for restart, rather than just the resulting electronic dipole moment. Only applies if ResponseMethod = finite_differences. Restarting from calculations at smaller fields can be helpful if there are convergence problems.