Spin contamination as a major problem in the calculation of spin-spin coupling in triplet biradicals
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1 Supporting Information to the manuscript Spin contamination as a major problem in the calculation of spin-spin coupling in triplet biradicals P. Jost and C. van Wüllen Contents Computational Details... 2 Cartesian Coordinates and properties of C 3 H Cartesian Coordinates and properties of C 5 H Cartesian Coordinates and properties of C 7 H Cartesian Coordinates and properties of C 9 H Cartesian Coordinates and properties of C 11 H Cartesian Coordinates and properties of C 13 H Cartesian Coordinates and properties of C 15 H Cartesian Coordinates and properties of C 14 H 30 B (left) Cartesian Coordinates and properties of C 14 H 30 B (right) All cartesian coordinates are given in atomic units (bohr), total energies in Hartree (E h ), and zero field splitting parameters as well as magnetic anisotropies in cm 1. Expectation values of the square of the spin operator (S 2 ) are given in atomic units (h/2π). For convenience we give the conversion factor to SI units: 1 bohr = * m 1 E h = * 10 3 kj mol 1 1 cm 1 = * 10 2 kj mol 1 h/(2π) = * J s 1
2 Computational Details The geometries of the molecular structures were optimized using density functional theory with the B3LYP hybrid functional [1 4] and polaritzed valence triple zeta (TZVP) basis sets [5]. The density functional calculations were performed with a program developed in-house [6] and built upon the integral-direct TURBOMOLE engine [7, 8]. For the geometry relaxation steps the Berny algorithm [9] as implemented in the program GAUSSIAN03 [10] was used. The spin-dipolar contribution to the magnetic anisotropy and zero field splitting tensor is a first-order property which can be expressed as a two-electron expectation value. This needs the two-particle spin density matrix which was originally derived by McWeeney and Mizuno [11] who showed that for one-determinant wave functions the two-particle spin density matrix can be constructed from the one-particle one. More specifically, the magnetic anisotropy tensor M is given by [12] (κ,λ = x,y,z ) M κλ = g 2 e 2c 2 Γ S ' µν,ρσ χ r1 µ ( )χ r2 ρ ( ) δ κλ 3 r 3κ λ r 12 χ r ν ( 1 )χ r2 σ ( )dr 1 dr 2 (1) µ,ν,ρ,σ where the prime at the integral sign indicates that the singularity at r 12 = 0 is excluded (this makes M traceless). In our calculations we used the g value of the free electron g e = The two-particle spin density matrix is then expressed through the one-particle spin densities (this only holds for single Slater determinant wave functions [11]) S Γ µν,ρσ = P µν S P ρσ S P µσ S P ρν S (2) where P µν S = P µν α P µν β are the elements of the difference of the alpha and beta density oneparticle density matrices. The zero field splitting tensor can be easily obtained from the magnetic anisotropy 1 D = S S 1 2 ( ) M (3) as explained in detail in Ref. [12]. For the triplets (S=1) investigated in this manuscript, D = 2M. For the doublets, the prefactor is undefined (division by zero) but M = 0 if computed from a pure spin wave function. Note that even for doublets, a nonzero M may be obtained from a wave function that is spin contaminated (still, D is undefined). A spin-restricted (high-spin) Kohn-Sham wave function is a Slater determinant built from a 2
3 set of doubly occupied orbitals, augmented by one or more singly occupied (spin-up) orbitals. In this case the one-particle spin density matrix only depends on the coefficients the singly occupied MOs φ x P S µν = C C. (4) x µx νx (the sum goes over the singly occupied orbitals only). This determinant is a pure spin function with S = n 2, n being the number of singly occupied orbitals. In the special case n=1, it is easy to see that all elements of the two-particle spin density matrix vanish (thus M = 0 ): S Γ µν,ρσ = P µν S P ρσ S P µσ S P ρν S = C ( C ) C µx νx Cρx σx ( ) Cµx ( C ) C σx Cρx νx ( ) = 0. (5) The singly occupied orbitals used to calculate the spin density matrix need not come from a spin-restricted calculation: if one starts from a spin-unrestricted calculation with a given expectation value S z = n 2, then in most cases there are exactly n natural orbitals with occupation number close to unity, and one can take these to define a one-particle spin density according to Eq. (4), using then Eq. (2) to define the two-particle density matrix ( quasi-restricted approach). In all cases investigated in this communication, the resulting magnetic anisotropy or ZFS tensors were very similar to those obtained from the selfconsistent orbitals of a spin-restricted calculation. 3
4 References for the Computational Details section [1] P. J. Stephens, F. J. Devlin, C. F. Chabalowski, M. J. Frisch, J. Phys. Chem. 1994, 45, [2] A. D. Becke, J. Chem. Phys. 1993, 98, [3] A. D. Becke, Phys. Rev. A 1988, 38, [4] C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, [5] A. Schäfer, C. Huber, R. Ahlrichs, J. Chem. Phys. 1994, 100, [6] C. van Wüllen, Chem. Phys. Lett. 1994, 219, [7] R. Ahlrichs, M. Häser, J. Comput. Chem. 1989, 10, [8] R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel, Chem. Phys. Lett. 1989, 162, [9] C. Y. Peng, P. Y. Ayala, H. B. Schlegel, M. J. Frisch, J. Comput. Chem. 1996, 17, [10] M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al- Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian 03, Revision C.02. Gaussian, Inc., Wallingford, CT, [11] R. McWeeny, Y. Mizuno, Proc. R. Soc. Lon. Ser. A 1961, 259, [12] S. Schmitt, P. Jost, C. van Wüllen, J. Chem. Phys. 2011, 134,
5 Triplet C 3 H 6 Total energy: E h S 2 expectation value: c h h c h h c h h Spin-dipolar contribution to ZFS tensor (cm 1 ) from spin-unrestricted calculation X Y Z Spin-dipolar contribution to ZFS tensor (cm 1 ) from quasi-restricted calculation X Y Z
6 Triplet C 5 H 10 Total energy: E h S 2 expectation value: c h h c h h c h h c h h c h h Spin-dipolar contribution to ZFS tensor (cm 1 ) from spin-unrestricted calculation X Y Z Spin-dipolar contribution to ZFS tensor (cm 1 ) from quasi-restricted calculation X Y Z
7 Triplet C 7 H 14 Total energy: E h S 2 expectation value: c h h c h h c h h c h h c h h c h h c h h Spin-dipolar contribution to ZFS tensor (cm 1 ) from spin-unrestricted calculation X Y Z Spin-dipolar contribution to ZFS tensor (cm 1 ) from quasi-restricted calculation X Y Z
8 Triplet C 9 H 18 Total energy: E h S 2 expectation value: c c h h c h h c h h c h h c h h c h h c h h c h h h h Spin-dipolar contribution to ZFS tensor (cm 1 ) from spin-unrestricted calculation X Y Z Spin-dipolar contribution to ZFS tensor (cm 1 ) from quasi-restricted calculation X Y Z
9 Triplet C 11 H 22 Total energy: E h S 2 expectation value: c c h h c h h c h h c h h c h h c h h c h h c h h h h c h h c h h Spin-dipolar contribution to ZFS tensor (cm 1 ) from spin-unrestricted calculation X Y Z Spin-dipolar contribution to ZFS tensor (cm 1 ) from quasi-restricted calculation X Y Z
10 Triplet C 13 H 26 Total energy: E h S 2 expectation value: c c h h c h h c h h c h h c h h c h h c h h c h h h h c h h c h h c h h c h h 10
11 Spin-dipolar contribution to ZFS tensor (cm 1 ) from spin-unrestricted calculation X Y Z Spin-dipolar contribution to ZFS tensor (cm 1 ) from quasi-restricted calculation X Y Z
12 Triplet C 15 H 30 Total energy: E h S 2 expectation value: c c h h c h h c h h c h h c h h c h h c h h c h h h h c h h c h h c h h c h h c h h c h h 12
13 Spin-dipolar contribution to ZFS tensor (cm 1 ) from spin-unrestricted calculation X Y Z Spin-dipolar contribution to ZFS tensor (cm 1 ) from quasi-restricted calculation X Y Z
14 Doublet C 14 H 30 B (left) -- first carbon of C 15 H 30 substituted by boron -- Total energy: E h S 2 expectation value: b c h h c h h c h h c h h c h h c h h c h h c h h h h c h h c h h c h h c h h c h h c h h Note: this geometry is not optimized. The coordinates are taken from the optimized geometry of triplet C 15 H 30 14
15 Spin-dipolar contribution to magnetic anisotropy tensor (cm 1 ) from spinunrestricted calculation X Y Z Spin-dipolar contribution to magnetic anisotropy tensor (cm 1 ) from quasi-restricted calculation X Y Z
16 Doublet C 14 H 30 B (right) -- last carbon of C 15 H 30 substituted by boron -- Total energy: E h S 2 expectation value: c c h h c h h c h h c h h c h h c h h c h h c h h h h c h h c h h c h h c h h c h h b h h Note: this geometry is not optimized. The coordinates are taken from the optimized geometry of triplet C 15 H 30 16
17 Spin-dipolar contribution to magnetic anisotropy tensor (cm 1 ) from spinunrestricted calculation X Y Z Spin-dipolar contribution to magnetic anisotropy tensor (cm 1 ) from quasi-restricted calculation X Y Z
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