Erratum: NBO 6.0: Natural bond orbital analysis program



This article corrects:

  1. NBO 6.0: Natural bond orbital analysis program Volume 34, Issue 16, 1429–1437, Article first published online: 9 March 2013

Published in Journal of Computational Chemistry 2013, 34, 1429–1437, DOI: 10.1002/jcc.23266

To be consistent with the published natural cluster unit (NCU) numerical values in Figs. 2, 3, Table 1, and I/O-3 (as well as actual NBO 6.0 program coding), Eqs. (3a) and (3b) should read

display math(3a)
display math(3b)

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 τNCU(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.

Published online on 26 June 2013 DOI: 10.1002/jcc.23366