62
M. Stein
Iyengar SS, Tomasi J, Cossi M, Millam JM, Klene M, Adamo C, Cammi R, Ochterski JW,
Martin RL, Morokuma K, Farkas O, Foresman JB, Fox DJ (2016) Gaussian, Inc., Wallingford
CT, US
38. Aidas K, Angeli C, Bak KL, Bakken V, Bast R, Boman L, Christiansen O, Cimiraglia R, Coriani
S, Dahle P, Dalskov EK, Ekström U, Enevoldsen T, Eriksen JJ, Ettenhuber P, Fernández B,
Ferrighi L, Fliegl H, Frediani L, Hald K, Halkier A, Hättig C, Heiberg H, Helgaker T, Hennum
AC, Hettema H, Hjertenæs E, Høst S, Høyvik I-M, Iozzi MF, Jansík B, Jensen HJA, Jonsson D,
Jørgensen P, Kauczor J, Kirpekar S, Kjærgaard T, Klopper W, Knecht S, Kobayashi R, Koch H,
Kongsted J, Krapp A, Kristensen K, Ligabue A, Lutnæs OB, Melo JI, Mikkelsen KV, Myhre
RH, Neiss C, Nielsen CB, Norman P, Olsen J, Olsen JMH, Osted A, Packer MJ, Pawlowski F,
Pedersen TB, Provasi PF, Reine S, Rinkevicius Z, Ruden TA, Ruud K, Rybkin VV, Sałek P,
Samson CCM, de Merás AS, Saue T, Sauer SPA, Schimmelpfennig B, Sneskov K, Steindal AH,
Sylvester-Hvid KO, Taylor PR, Teale AM, Tellgren EI, Tew DP, Thorvaldsen AJ, Thøgersen
L, Vahtras O, Watson MA, Wilson DJD, Ziolkowski M, Ågren H (2013) The dalton quantum
chemistry program system. Wiley Interdiscip Rev Comput Mol Sci 4:269–284
39. Malkin VG, Malkina OL, Reviakine R, Arbouznikov AV, Kaupp M, Schimmelpfennig B,
Malkin I, Helgaker T, Ruud K (2010) Respect
40. Van Yperen-De Deyne A, Pauwels E, Van Speybroeck V, Waroquier M (2012) Accurate
spin–orbit and spin-other-orbit contributions to the g-tensor for transition metal containing
systems. Phys Chem Chem Phys 14:10690–10704
41. Neese F (2003) Quantum chemical calculations of spectroscopic properties of metalloproteins
and model compounds: EPR and Moessbauer properties. Curr Opin Chem Biol 7:125–135
42. Lushington GH, Bundgen P, Grein F (1995) Ab-initio study of molecular g-tensors. Int J Q
Chem 55:377–392
43. Lushington GH, Grein F (1996) Complete to second-order Ab initio level calculations of
electronic g-tensors. Theor. Chim. Acta 93:259–267
44. Lushington GH (2000) Small closed-form CI expansions for electronic g-tensor calculations.
J Phys Chem A 104:2969–2974
45. Jayatilaka D (1998) Electron spin resonance g tensors from general Hartree-Fock calculations.
J Chem Phys 108:7587–7594
46. Vahtras O, Minaev B, Agren H (1997) Ab initio calculations of electronic g-factors by means
of multi-configuration response theory. Chem Phys Lett 281:186–192
47. Rinkevicius Z, Telyatnyk L, Salek P, Vahtras O, Agren H (2003) Restricted density-functional
linear response theory calculations of electronic g-tensors. J Chem Phys 119:10489–10496
48. Schreckenbach G, Ziegler T (1997) Calculation of the g-tensor of electron paramagnetic resonance spectroscopy using gauge-including atomic orbitals and density functional theory. J
Phys Chem A 101:3388–3399
49. van Lenthe E, Wormer PES, van der Avoird A (1997) Density functional calculations of molecular g-tensors in the zero-order regular approximation for relativistic effects. J Chem Phys
107:2488–2498
50. Malkina OL, Vaara J, Schimmelpfennig B, Munzarová M, Malkin VG, Kaupp M (2000) Density
functional calculations of electronic g-tensors using spin−orbit pseudo-potentials and meanfield all-electron spin−orbit operators. J Am Chem Soc 122:9206–9218
51. Kaupp M, Reviakine R, Malkina OL, Arbuznikov A, Schimmelpfennig B, Malkin VG (2002)
Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic mean field spin–orbit operators. J Comput Chem 23:794–803
52. Cherry PJ, Komorovsky S, Malkin VG, Malkina OL (2017) Calculations of the EPR g-tensor
using unrestricted two- and four-component relativistic approaches within the HF and DFT
frameworks. Mol Phys 115:75–89
53. Neese F (2001) Prediction of electron paramagnetic resonance g values using coupled perturbed
Hartree-Fock and Kohn-Sham theory. J Chem Phys 115:11080–11096
54. Neese F (2001) Configuration interaction calculation of electronic g tensors in transition metal
complexes. Int J Q Chem 83:104–114
M. Stein
Iyengar SS, Tomasi J, Cossi M, Millam JM, Klene M, Adamo C, Cammi R, Ochterski JW,
Martin RL, Morokuma K, Farkas O, Foresman JB, Fox DJ (2016) Gaussian, Inc., Wallingford
CT, US
38. Aidas K, Angeli C, Bak KL, Bakken V, Bast R, Boman L, Christiansen O, Cimiraglia R, Coriani
S, Dahle P, Dalskov EK, Ekström U, Enevoldsen T, Eriksen JJ, Ettenhuber P, Fernández B,
Ferrighi L, Fliegl H, Frediani L, Hald K, Halkier A, Hättig C, Heiberg H, Helgaker T, Hennum
AC, Hettema H, Hjertenæs E, Høst S, Høyvik I-M, Iozzi MF, Jansík B, Jensen HJA, Jonsson D,
Jørgensen P, Kauczor J, Kirpekar S, Kjærgaard T, Klopper W, Knecht S, Kobayashi R, Koch H,
Kongsted J, Krapp A, Kristensen K, Ligabue A, Lutnæs OB, Melo JI, Mikkelsen KV, Myhre
RH, Neiss C, Nielsen CB, Norman P, Olsen J, Olsen JMH, Osted A, Packer MJ, Pawlowski F,
Pedersen TB, Provasi PF, Reine S, Rinkevicius Z, Ruden TA, Ruud K, Rybkin VV, Sałek P,
Samson CCM, de Merás AS, Saue T, Sauer SPA, Schimmelpfennig B, Sneskov K, Steindal AH,
Sylvester-Hvid KO, Taylor PR, Teale AM, Tellgren EI, Tew DP, Thorvaldsen AJ, Thøgersen
L, Vahtras O, Watson MA, Wilson DJD, Ziolkowski M, Ågren H (2013) The dalton quantum
chemistry program system. Wiley Interdiscip Rev Comput Mol Sci 4:269–284
39. Malkin VG, Malkina OL, Reviakine R, Arbouznikov AV, Kaupp M, Schimmelpfennig B,
Malkin I, Helgaker T, Ruud K (2010) Respect
40. Van Yperen-De Deyne A, Pauwels E, Van Speybroeck V, Waroquier M (2012) Accurate
spin–orbit and spin-other-orbit contributions to the g-tensor for transition metal containing
systems. Phys Chem Chem Phys 14:10690–10704
41. Neese F (2003) Quantum chemical calculations of spectroscopic properties of metalloproteins
and model compounds: EPR and Moessbauer properties. Curr Opin Chem Biol 7:125–135
42. Lushington GH, Bundgen P, Grein F (1995) Ab-initio study of molecular g-tensors. Int J Q
Chem 55:377–392
43. Lushington GH, Grein F (1996) Complete to second-order Ab initio level calculations of
electronic g-tensors. Theor. Chim. Acta 93:259–267
44. Lushington GH (2000) Small closed-form CI expansions for electronic g-tensor calculations.
J Phys Chem A 104:2969–2974
45. Jayatilaka D (1998) Electron spin resonance g tensors from general Hartree-Fock calculations.
J Chem Phys 108:7587–7594
46. Vahtras O, Minaev B, Agren H (1997) Ab initio calculations of electronic g-factors by means
of multi-configuration response theory. Chem Phys Lett 281:186–192
47. Rinkevicius Z, Telyatnyk L, Salek P, Vahtras O, Agren H (2003) Restricted density-functional
linear response theory calculations of electronic g-tensors. J Chem Phys 119:10489–10496
48. Schreckenbach G, Ziegler T (1997) Calculation of the g-tensor of electron paramagnetic resonance spectroscopy using gauge-including atomic orbitals and density functional theory. J
Phys Chem A 101:3388–3399
49. van Lenthe E, Wormer PES, van der Avoird A (1997) Density functional calculations of molecular g-tensors in the zero-order regular approximation for relativistic effects. J Chem Phys
107:2488–2498
50. Malkina OL, Vaara J, Schimmelpfennig B, Munzarová M, Malkin VG, Kaupp M (2000) Density
functional calculations of electronic g-tensors using spin−orbit pseudo-potentials and meanfield all-electron spin−orbit operators. J Am Chem Soc 122:9206–9218
51. Kaupp M, Reviakine R, Malkina OL, Arbuznikov A, Schimmelpfennig B, Malkin VG (2002)
Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic mean field spin–orbit operators. J Comput Chem 23:794–803
52. Cherry PJ, Komorovsky S, Malkin VG, Malkina OL (2017) Calculations of the EPR g-tensor
using unrestricted two- and four-component relativistic approaches within the HF and DFT
frameworks. Mol Phys 115:75–89
53. Neese F (2001) Prediction of electron paramagnetic resonance g values using coupled perturbed
Hartree-Fock and Kohn-Sham theory. J Chem Phys 115:11080–11096
54. Neese F (2001) Configuration interaction calculation of electronic g tensors in transition metal
complexes. Int J Q Chem 83:104–114