diff --git a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp index d9a9c08..4d495c1 100644 --- a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp +++ b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp @@ -134,6 +134,7 @@ class SlaterTypeAtomicShell { for(size_t iorb = 0; iorb < occs.size(); iorb++) { tau += occs[iorb] * dorbs[iorb] * dorbs[iorb]; } + tau *= 0.5; return tau; }