Erratum: NBO 6.0: Natural bond orbital analysis program

where DAB, DBA are conjugate off-diagonal blocks of the NAO density matrix between atoms A, B. [The (nAnB) 1/2 “normalization factor” in the original form of Eq. (3b) leads to inconsistencies between all-electron and ECP basis sets, as well as other anomalies.] The NBO 6.0 program output has subsequently been changed to include the full table of sNCU(A,B) values for all atom pairs, in addition to that shown in I/O-3. Current distributions of the NBO 6.0 program and documentation reflect these changes, which leave the numerical values and discussion of Li9 clusters unaffected.