Open gustavojra opened 3 years ago
It is pointless since a BasisSet is mandatory and it contains molecule already. Moreover, it can be a source of bugs. Currently (v0.3.0). Fermi will ignore molecule inputs given directly to the IntegralHelper. I have that fixed, needs PR.
BasisSet
molecule
IntegralHelper
It is pointless since a
BasisSetis mandatory and it containsmoleculealready. Moreover, it can be a source of bugs. Currently (v0.3.0). Fermi will ignore molecule inputs given directly to theIntegralHelper. I have that fixed, needs PR.