17.3.1 Target quadrature accuracy (GRIDTHRESH)


Specify the target accuracy of integration. Radial and angular grids are generated adaptively, with the aim of integrating the Slater-Dirac functional to the specified accuracy. acc is an overall target accuracy, and is the one that should normally be used; radial and angular grid target accuracies are generated algorithmically from it. However, they can be adjusted individually by specifying accr and acca respectively.

molpro@molpro.net 2018-11-14