Wave function failed kinetic energy check
Posted: Wed May 22, 2019 7:08 am
We frequently run into this "wave function failed kinetic energy check" problem when we are using multi-determinant trial wavefunction in all-electron calculations. An example is attached where 7-determinant trial wavefunction is used. This problem does not show up when pseudopotential is employed. How could this problem be avoided?
with best regards,
Fan
with best regards,
Fan