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52.8 Deleting individual surfaces

DELETE,surface labels

The DELETE directive allows to eliminate individual surfaces within the multi-mode expansion of the potential. Unlike the SKIP3D and SKIP4D keywords, this directive can only be used once a calculation is restarted from a completed potential energy surface calculation. This directive is meant for studying the impact of individual surfaces or to eleminate troublesome surfaces, which failed to converge in the iterative fitting procedure.

DELETE,i,j deletes the 2D surface $ij$
DELETE,i,j,k deletes the 3D surface $ijk$
DELETE,i,j,k,l deletes the 4D surface $ijkl$



molpro@molpro.net 2018-01-19