Dynamic polarizability calculation with fragment molecular orbital scheme

Abstract

We have developed a linear response module to evaluate the dynamic polarizability, by accepting the fragment molecular orbital (FMO) scheme proposed by Kitaura. The module is parallelized in an integral-driven fashion with atomic-orbital indices in a local version of abinit-mp program. The error caused by fragmentation was checked through test calculations on the water pentamer and the glycine pentamer. The error is shown to be small even under nonzero frequency, indicating the potential applicability of the FMO-based polarizability evaluation for large molecules.