THE JOURNAL OF CHEMICAL PHYSICS 142, 189901 (2015)
Erratum: “Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment” [J. Chem. Phys. 142, 044111 (2015)] Thomas Dresselhaus,1 Johannes Neugebauer,1,a) Stefan Knecht,2,b) Sebastian Keller,2 Yingjin Ma,2 and Markus Reiher2,c) 1
Westfälische Wilhelms-Universität Münster, Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Corrensstraße 40, 48149 Münster, Germany 2 ETH Zürich, Laboratory of Physical Chemistry, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland
(Received 4 May 2015; accepted 5 May 2015; published online 13 May 2015) [http://dx.doi.org/10.1063/1.4921162] In our self-consistent DMRG-SCF-in-DFT embedding implementation,1 we discovered an incorrect sign for the electrostatic part of the polarization of the environment. The active-system calculations did not contain this error and were thus only indirectly affected. DFT-in-DFT calculations were not affected at all. The results shown in Table I and Table II of Ref. 1 remain unchanged within the precision reported there. However, the data and linear regression shown in Figure 3 for the error criterion WFT /[a.u.]) as a function of the freeze-and-thaw iteration number change slightly. The intercept of the linear fit changes log(δEact from 0.58 to −0.18, and its slope from −1.77 to −1.63. The root mean square of the residuals reduces from 6.21 × 10−6 to 2.42 × 10−6. The dipole moment per HCN molecule presented in Table III changes in three cases. In the DMRG(10,9)[4096]-SCF calculation on monomer A in a DFT environment, it changes from 3.45 D to 3.54 D. In the analogous calculation on monomer B, it changes from 3.29 D to 3.43 D. In the DMRG(20,18)[4096]-SCF calculation on the dimer in a DFT environment, 3.77 D is to be corrected to 3.91 D. The corrected data are more consistent than the original data. The dipole moment obtained from isolated calculations is larger in the DMRG-SCF calculation than in the corresponding DFT calculation. With the corrected implementation, this trend is now also reproduced in the embedded monomer calculations. Also the DMRG-in-DFT calculation with a dimer as an active fragment gives a more consistent result now: it is between the corresponding DFT-in-DFT and the DMRG-tetramer results. 1T.
Dresselhaus, J. Neugebauer, S. Knecht, S. Keller, Y. Ma, and M. Reiher, J. Chem. Phys. 142, 044111 (2015).
a)Electronic mail: [email protected] b)Electronic mail: [email protected] c)Electronic mail: [email protected]
0021-9606/2015/142(18)/189901/1/$30.00
142, 189901-1
© 2015 AIP Publishing LLC
Journal of Chemical Physics is copyrighted by AIP Publishing LLC (AIP). Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. For more information, see http://publishing.aip.org/authors/rights-and-permissions.
Erratum: “Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment” [J. Chem. Phys. 142, 044111 (2015)] Thomas Dresselhaus,1 Johannes Neugebauer,1,a) Stefan Knecht,2,b) Sebastian Keller,2 Yingjin Ma,2 and Markus Reiher2,c) 1
Westfälische Wilhelms-Universität Münster, Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Corrensstraße 40, 48149 Münster, Germany 2 ETH Zürich, Laboratory of Physical Chemistry, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland
(Received 4 May 2015; accepted 5 May 2015; published online 13 May 2015) [http://dx.doi.org/10.1063/1.4921162] In our self-consistent DMRG-SCF-in-DFT embedding implementation,1 we discovered an incorrect sign for the electrostatic part of the polarization of the environment. The active-system calculations did not contain this error and were thus only indirectly affected. DFT-in-DFT calculations were not affected at all. The results shown in Table I and Table II of Ref. 1 remain unchanged within the precision reported there. However, the data and linear regression shown in Figure 3 for the error criterion WFT /[a.u.]) as a function of the freeze-and-thaw iteration number change slightly. The intercept of the linear fit changes log(δEact from 0.58 to −0.18, and its slope from −1.77 to −1.63. The root mean square of the residuals reduces from 6.21 × 10−6 to 2.42 × 10−6. The dipole moment per HCN molecule presented in Table III changes in three cases. In the DMRG(10,9)[4096]-SCF calculation on monomer A in a DFT environment, it changes from 3.45 D to 3.54 D. In the analogous calculation on monomer B, it changes from 3.29 D to 3.43 D. In the DMRG(20,18)[4096]-SCF calculation on the dimer in a DFT environment, 3.77 D is to be corrected to 3.91 D. The corrected data are more consistent than the original data. The dipole moment obtained from isolated calculations is larger in the DMRG-SCF calculation than in the corresponding DFT calculation. With the corrected implementation, this trend is now also reproduced in the embedded monomer calculations. Also the DMRG-in-DFT calculation with a dimer as an active fragment gives a more consistent result now: it is between the corresponding DFT-in-DFT and the DMRG-tetramer results. 1T.
Dresselhaus, J. Neugebauer, S. Knecht, S. Keller, Y. Ma, and M. Reiher, J. Chem. Phys. 142, 044111 (2015).
a)Electronic mail: [email protected] b)Electronic mail: [email protected] c)Electronic mail: [email protected]
0021-9606/2015/142(18)/189901/1/$30.00
142, 189901-1
© 2015 AIP Publishing LLC
Journal of Chemical Physics is copyrighted by AIP Publishing LLC (AIP). Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. For more information, see http://publishing.aip.org/authors/rights-and-permissions.
