Erratum: NBO 6.0: Natural bond orbital analysis program
Article first published online: 26 JUN 2013
Copyright © 2013 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 34, Issue 24, page 2134, 15 September 2013
How to Cite
- Issue published online: 5 AUG 2013
- Article first published online: 26 JUN 2013
- Manuscript Accepted: 6 JUN 2013
- Manuscript Received: 4 JUN 2013
Vol. 34, Issue 16, 1429–1437, Article first published online: 9 MAR 2013
Published in Journal of Computational Chemistry 2013, 34, 1429–1437, DOI: 10.1002/jcc.23266
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 <nbo6.chem.wisc.edu> 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