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17.2.3 Exact exchange computation (EXCHANGE)

EXCHANGE,factor

For Kohn-Sham calculations, compute exchange energy according to Hartree-Fock formalism and add the contribution scaled by factor to the fock matrix and the energy functional. Otherwise, the default is factor=0, i.e., the exchange is assumed to be contained in the functional, and only the Coulomb interaction is calculated explicitly.

DFTFACTOR,fac1, fac2, ...

Provide a factor for each functional specified. The functionals will be combined accordingly. By default, all factors are one.



molpro@molpro.net 2017-12-12