Spin-component-scaled

Studying chiroptical properties can lead to novel ligand design. Mori et al. [214] considered four multiarmed chiral aryl ethers in diverse aromatic skeletons. Two of the molecules, (35) for example, were synthesized with the intent to lock the structure into one of two low-energy conformers. Structures were optimized with dispersion-corrected DFT at the BLYP/TZVP level of theory. Single point energy calculations were performed with a spin component scaled MP2 method and the TZVPP basis. CD spectra were calculated with BHLYP/TZVP. The asymmetric... 

Grimme " proposed an empirical variant of MP2 that generally provides improved energies. This is the spin-component-scaled MP2 (SCS-MP2) that scales the terms involving the electron pairs having the same spin (SS) differently than those with opposite spins (OS). The SCS-MP2 correlation correction is given as... 

Kozuch and Martin have proposed combining the double hybrid method with the SCS-MP2 treatment along with a dispersion correction. This so-called DSD-DFT method (dispersion corrected, spin-component-scaled double hybrid) has the exchange-correlation term... 

Grimme, S. Goaigk, L. Fink, R. F. Spin-component-scaled electron correlation methods, WlREs Comput. Mol. Sci. 2012,2, 886-906. 

Kozuch, S. Gruzman, D. Martin, J. M. L. DSD-BLYP a general purpose double hybrid density functional including spin component scaling and dispersion correction, J. Phys. Chem. C2010,114, 20801-20808. 

Comprehensive study of the thermochemistry of first-row transition metal compounds by spin component scaled MP2 and MP3 methods86... 

Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods123... 

Improved reaction and activation energies of [4 + 2] cycloadditions, [3,3] sigmatropic rearrangements and electrocyclizations with the spin-component-scaled MP2 method137... 

J. Antony and S. Grimme, Is spin-component scaled second-order Mpller-Plesset perturbation theory an appropriate method for the study of noncovalent interactions in molecules J. Phys. Chem. A, 111 (2007) 4862-4868. 

Takatani, T, and Sherrill, C. D. (2007). Performance of spin-component-scaled M0ller-Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions, Phys. Chem. Chem. Phys. 9, pp. 6106-6114, doi 10.1039/b709669k... 

Several other spin-component-scaled MP2 methods have been proposed, and spin-component scaling has also been applied to the CC method see S. Grimme et al., WIREs, Comput. Mol. ScL, 2, 886 (2012) for a review. 

Just as one can use spin-component scaling to improve the performance of MP2, one can multiply the contribution of the same-spin terms to the CCSD energy by an empirical parameter and multiply the contribution of the opposite-spin terms by another parameter. This gives the SCS-CCSD method [T. Takatani et al., J. Chem. Phys., 128,124111 (2008)]. The same-spin and opposite-spin parameter values 1.13 and 1.27, respectively, were found by fitting a set of known reaction energies. SCS-CCSD performs quite well for intermo-lecular interactions. 

R.A. King, On the accuracy of spin-component-scaled perturbation theory (SCS-MP2) for the potential energy surface of the ethylene dimer. MoL Phys. 107(8-12), 789-795 (2009)... 

Spin-Component-Scaled Moller-Plesset Theory (SCS-MP2) for Potential Energy Curves of Noncovalent Interactions. 

M. Gerenkamp and S. Grimme, Chem. Phys. Lett., 392, 229 (2004). Spin-Component Scaled... 

J. G. Hill and J. A. Platts,/. Chem. Theory Comput., 3, 80 (2007). Spin-Component Scaling... 

SCSN-MP2 is another parameterization of the spin scaling parameters which completely neglects the contribution from antiparallel-spin electron pairs to the MP2 energy while scaling the parallel contribution by 1.76 (HiU and Platts 2007). These spin-component scaled for nucleobases (SCSN) parameters were obtained by minimizing, with respect to SCS parameters. 

Distasio, R. A., Jr., 8c Head-Gordon, M. (2007). Optimized spin-component scaled second-order Moller-Plesset perturbation theory for intermolecular interaction energies. Molecular Physics, 105,1073-m3. 

Hill, J. G., Platts, J. A. (2007). Spin-component scaling methods for weak and stacking interactions. Journal of Chemical Theory and Computation, 3, 80-85. 

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