Parity-violating interaction in H2O2 calculated from density-functional theory

The calculation of parity-violating interactions has been implemented within the framework of nonrelativistic density-functional theory. Different exchange–correlation functionals have been tested for H2O2 and are compared with Hartree–Fock and complete-active-space multiconfigurational self-consistent field calculations. At all levels of theory, p-type Gaussian basis functions are found to be important.