scholarly journals NMR chemical shift computations at second-order Møller–Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals

2021 ◽  
Vol 155 (7) ◽  
pp. 074105
Author(s):  
Sophia Burger ◽  
Filippo Lipparini ◽  
Jürgen Gauss ◽  
Stella Stopkowicz
Keyword(s):  
Perturbation Theory ◽  
Chemical Shift ◽  
Second Order ◽  
Nmr Chemical Shift ◽  
Atomic Orbitals ◽  
Moller Plesset ◽  
Plesset Perturbation Theory

scholarly journals Relations between the aromaticity and magnetic dipole transitions in the electronic spectra of hetero[8]circulenes

2018 ◽  
Vol 20 (48) ◽  
pp. 30239-30246 ◽  
Author(s):  
R. R. Valiev ◽  
G. V. Baryshnikov ◽  
D. Sundholm
Keyword(s):  
Perturbation Theory ◽  
Magnetic Dipole ◽  
Electronic Spectra ◽  
Second Order ◽  
Induced Current ◽  
Current Densities ◽  
Magnetic Dipole Transitions ◽  
Moller Plesset ◽  
Plesset Perturbation Theory

Magnetically induced current densities have been calculated at the second-order Møller–Plesset perturbation theory (MP2) level for seven hetero[8]circulenes and their dicationic and dianionic forms.

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