Correction to Multiconfiguration Pair-Density ... - ACS Publications

Dec 21, 2015 - Correction to Multiconfiguration Pair-Density Functional Theory ... Department of Chemistry, Minnesota Supercomputing Institute, and Ch...
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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