CamCASP/Numerical

CamCASP => Numerical Issues

Introduction

This page contains information related to the numerical accuracy of CamCASP.

Integral Switch

Integrals can be calculated using density-fitting (the default). But for a few kinds of 2-index integrals (nuclear, overlap, etc.) there is the possibility of calculating them without density-fitting. This can often be advantageous, in fact, for nuclear and overlap integrals, this is probably the thing to do whenever you can.

The 4-index Coulomb integrals are robust (see

Auxiliary Basis Sets

MC or DC?

What sort of basis set