Computer Algorithms and Programs for Permanent Multipole and
Induced Dipole Vectors in Crystals
Abstract:
Tested procedures and programs in FORTRAN are described for the
calculation of permanent multipole lattice energies with an
option for induced dipole energies and vectors for perfect
crystals.
The calculations use Campbell's generalization of the Ewald
summation to multipoles of arbitrary order and the recursions
developend by Campbell and Mezei.