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18.2.4 Exchange-correlation potential (POTENTIAL)

POTENTIAL,rec.fil

For stand-alone DFT calculations, compute exchange-correlation potential pseudo-matrix elements, defined formally as the differential of the sum of all specified functionals with respect to elements of the atomic orbital density matrix. The matrix is written to record rec on file fil.



P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002