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chemical_shieldings_magnetizability_and_rotational_gtensor [2020/06/11 18:17] 127.0.0.1 external edit 
chemical_shieldings_magnetizability_and_rotational_gtensor [2020/06/12 12:06] (current) may link to newly uploaded inputs 
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The shielding calculation returns the chemical shielding tensors $\sigma$ and a summary of the chemical shifts (i.e. the arithmetic mean of the diagonal elements) for each nucleus in the order they were specified in the geometry input. The directive ''comp'' additionally prints the diamagnetic and paramagnetic contributions (for further information see R. Ditchfield, Mol. Phys. 27(4), 789 (1974)) for all shielding tensors.\\  The shielding calculation returns the chemical shielding tensors $\sigma$ and a summary of the chemical shifts (i.e. the arithmetic mean of the diagonal elements) for each nucleus in the order they were specified in the geometry input. The directive ''comp'' additionally prints the diamagnetic and paramagnetic contributions (for further information see R. Ditchfield, Mol. Phys. 27(4), 789 (1974)) for all shielding tensors.\\ 
Additionally, the calculation of magnetizabilities and rotational $g$ tensors has been implemented: the command ''magprop'' invokes the calculation of magnetizabilities and chemical shielding tensors. The directive ''comp'' can be specified. The command ''magnetiz'' invokes a pure magnetizability calculation. Note that a pure magnetizability calculation takes nearly as long as a chemical shielding calculation and hence does not provide any advantage in comparison to ''magprop''. See also the input examples ''gly1_mag.com'' and ''h2o_mag.com''.\\  Additionally, the calculation of magnetizabilities and rotational $g$ tensors has been implemented: the command ''magprop'' invokes the calculation of magnetizabilities and chemical shielding tensors. The directive ''comp'' can be specified. The command ''magnetiz'' invokes a pure magnetizability calculation. Note that a pure magnetizability calculation takes nearly as long as a chemical shielding calculation and hence does not provide any advantage in comparison to ''magprop''. See also the input examples {{:examples:gly1_mag.inp}} and {{:examples:h2o_mag.inp}}.\\ 
If one is interested in the calculation of rotational $g$ tensors the molecule has to be aligned in the principal axis system with the command ''%%orient,mass%%''. Otherwise, the results are meaningless.  If one is interested in the calculation of rotational $g$ tensors the molecule has to be aligned in the principal axis system with the command ''%%orient,mass%%''. Otherwise, the results are meaningless. 
 