CALCVIRTDIA

The subkey CALCVIRTDIA invokes the calculation of the diamagnetic integrals for a specified number of virtual orbitals. The argument is an integer number, NVDIA. NVDIA is the number of virtual orbitals for which those integrals are desired. Example:

CalcVirtDia 12

results in the calculation (and output) of these integrals for the first 12 (lowest energy) virtuals of each spin. Default: NVDIA=0. The program aborts if the specified number is bigger than the total number of virtuals that this molecule has for the given basis set.