GTENSOR | Calculation of the rotational g-tensor. |
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TITLE ETHANE - MAGNETIZABILITY MD SIMULATION # BASIS (AUG-CC-PVDZ) VXCTYPE AUXIS PW91 TRAJECTORY RESTART PART=10000-110000 SIMULATE CALCULATE MAG INT=25 # GEOMETRY Z-MATRIX ANGSTROM C 6 12.011000 H 1 R1 1 1.007940 H 1 R2 2 A1 RAD 1 1.007940 H 1 R3 2 A2 3 D1 RAD 1 1.007940 C 1 R4 2 A3 3 D2 RAD 6 12.011000 H 5 R5 1 A4 2 D3 RAD 1 1.007940 H 5 R6 1 A5 2 D4 RAD 1 1.007940 H 5 R7 1 A6 2 D5 RAD 1 1.007940 # VARIABLES R1 1.10761992 R2 1.10778711 R3 1.10781183 R4 1.51627843 R5 1.10773895 R6 1.10766207 R7 1.10782491 A1 107.574370 A2 107.515075 A3 111.387913 A4 111.403485 A5 111.398744 A6 111.311745 D1 -115.468944 D2 122.337112 D3 59.891940 D4 180.000000 D5 -60.021828 # END
The GTENSOR option of the magnetizability keyword activates the calculation of the rotational g-tensor [227], a dimensionless quantity, whose calculation requires the magnetizability tensor. In the default output, aside from the rotational g-tensor calculated in the principal axis system of the tensor of inertia, its isotropic and anisotropic values are also printed:
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and
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The diagonal elements of the g-tensor are ordered according to . Together with the magnetizability the rotational g-tensor can also be calculated along a BOMD trajectory. It is activated by adding the following line to the above example of the magnetizability MD simulation:
MAGNETIZABILITY GTENSOR