CamCASP/Bugs/6

CamCASP => Bugs

Bugs that arise when rotation are performed

Error in <math>E^{(1)}_{\rm elst}</math> when dimer DF is not done

• Version: 5.4.00 and earlier
• Basis: Spherical auxiliary basis.
• Effects: S___,_A_B and any integral and energy that depends on this.

Whether of not you do the dimer DF should have nothing to do with <math>E^{(1)}_{\rm elst}</math>, but version 5.4.00 of the code has an error in j_matrix.F90 that results in an error if the dimer DF is not done before calculating the electrostatic energy (or any energy that uses the S___,_A_B integrals). This occurred because norm_integrals2 was not called even though it is needed if the auxiliary basis uses shperical GTOs.

FIXED: I've now added code to make the call to norm_integrals2. Seems to work.