CALCULATED DISSOCIATION-ENERGIES OF THE ALKALI-METAL MONOXIDES NAO AND KO - BASIS-SET SUPERPOSITION ERROR AND SYMMETRY LOWERING (VOL 77, PG 501, 1992)

After the appearance of the above article it was brought to our attention that there could be an error in the calculated BSSE for K+. Upon further investigation, it was found that there was an error in the computed total energy of K+ with no ghost centre/functions at the CISD level. This was due to an incorrect assignment of the symmetry of the d orbitals by the Gamess-UK program at the symmetry-adapted basis level. Consequently, the computed, surprisingly large, BSSE at the CISD level for K+ was actually in error. It is expected to be similar to that of Na+ and small, since both Na+ and K+ have closed shell configurations in their ground states. Nevertheless, the main conclusions made in our paper are correct, including the increase in the configurational space in a CISD calculation due to the presence of a ghost centre for both open and closed shell species, except that there will be no energy decrease due to a larger configurational space used in a ghost centre calculation for a closed shell species. The error, caused by the program’s d orbital symmetry misassignment, affects the ‘symmetry IBSSE’ listed in table 8: Column 3 for M = K, calculated using equation (8). The values should be zero. The space part of the IBSSE is still correct in all cases. This error also affects the four entries shown in parentheses in column 4 of tables 1-4. These values should be the same as the values in column 4 of these tables, not in parentheses. The authors are indebted to Professors C. W. Bauschlicher, S. R. Langhoff and H. Partridge for bringing the probability of an error to their attention, and to Dr M. F. Guest for tracing and correcting the error in the Gamess-UK code used. © Taylor & Francis Group, LLC.