52.10 Quality Check


The CHECK directive of the SURF program allows for a quality check of a completed surface. This routine simply computes the exact ab initio energies at randomly selected grid points and compares these values with the interpolated ones, which will be used subsequently for the determination of the wavefunction. This program is fully parallelized.

Denotes the level to be checked, i.e. 1 corresponds to 1D, etc. Note, levels below $n$ will not be checked automatically.
Determines the number of grid points in one dimension to be checked. The default is set to 4.

molpro@molpro.net 2019-06-17