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27.4.1 Dipole fields (DIP)

DIP,xfield,yfield,zfield;
DIP+,xfield,yfield,zfield;

Add a finite dipole field to the one electron Hamiltonian and the core energy. The field strength is given by xfield,yfield,zfield. DIP+ adds to any existing field, otherwise any previous field is removed. An error will result if the added perturbation is not totally symmetric (symmetry 1). Note that the orbitals must be recomputed before performing a correlation calculation.


P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000