65.2.6 Loading the kinetic or potential energy operators

LOAD,name,EKIN

LOAD,name,EPOT

loads the individual parts of the one-electron hamiltonian in the AO basis. EPOT is summed for all atoms. The nuclear energy is associated to EPOT and internally stored. The keyword EKIN (EPOT) needs not to be given if name=EKIN (EPOT).



molpro@molpro.net 2018-12-13