Erratum pubs.acs.org/JCTC
Correction to Multiconfiguration Pair-Density Functional Theory Giovanni Li Manni,† Rebecca K. Carlson,† Sijie Luo,† Dongxia Ma,† Jeppe Olsen,‡ Donald G. Truhlar,*,† and Laura Gagliardi*,† †
Department of Chemistry, Minnesota Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota 55455, United States ‡ Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000, Aarhus C, Denmark
J. Chem. Theory Comput. 2014, 10(9), 3669−3680. DOI: 10.1021/ct500483t S Supporting Information *
W
Corrections to tables in the original Supporting Information have been updated (PDF)
e found a small error in the code, resulting in some small changes to nonsinglet state energies reported in the original paper. Only tables (Tables 1, 2, 4, and 5) with Table 1. Main Group Atomic Excitation Energies (eV) transition 4
tBLYP
tPBE
tGVWN3
2.0 2.7 1.3 0.4
2.1 2.8 1.3 0.4
1.9 2.6 1.2 0.5
2
N S→ D O+ 4S→2D O 3P→1D MAE
Table 2. Transition Metal Atomic Excitation Energies (eV) transition
AS
tBLYP
tPBE
tGVWN3
Co F → F Ru 5F → 3F MAE
9, 6 8, 6
1.1 0.9 0.2
0.9 1.1 0.2
0.8 0.9 0.2
4
2
Table 4. Dissociation Energies (eV) of Diatomic Molecules dimer
AS
tBLYP
tGVWN3
NiCl
11, 12
3.7
4.9
Table 5. Averaged Mean Absolute Errors (eV) quantity
tGGA
main group atomic excitation energies transition metal atomic excitation energies bond dissociation energies average
0.40 0.24 0.32 0.38
changes are included here, and only rows and columns that have at least one change are included. The corrections are minor; no conclusions are changed, but we submit the corrected values in case future workers want to reproduce the calculations.
■
ASSOCIATED CONTENT
S Supporting Information *
The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jctc.5b01182. © 2014 American Chemical Society
A
DOI: 10.1021/acs.jctc.5b01182 J. Chem. Theory Comput. XXXX, XXX, XXX−XXX
