Calculate Polarizabolities and Hyperpolarizabilites with Octopus
With version 2.0rc1 the calculation of static polarizability () and the first hyperpolarizability () is supported. There are two ways to do this:
This is calculated doing a numerical derivative of the total energy with respect to an applied electric field, it only gives the polarizability.
To use this run with RunMode = pol, this will do several ground state calculations. The resulting tensor will be in the linear/polarizability file.
To use this you first need a gs calculation for the system with very well converged wave functions, the following cnvergency parameters are recommended:
EigenSolverFinalTolerance = 1e-10 ConvAbsDens = 0 ConvRelDens = 0 ConvAbsEv = 1e-10 ConvRelEv = 0
After that you can calculate the hyperpolarizabity using RunMode = pol_lr. Results will be in the linear/ directory in files polarizability_lr and beta_lr.