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QM/MM: Dipole Moment Calculation<br />
– The dipole moment is calculated at each of the 10 snapshots <br />
saved in the restart files <br />
– take the mean value to es4mate temperature and entropy <br />
effects due to the water environment <br />
&CPMD<br />
QMMM<br />
RESTART WAVEFUNCTION COORDINATES LATEST<br />
PROPERTIES<br />
RESTFILE<br />
0<br />
&END<br />
&PROP<br />
DIPOLE MOMENT<br />
&END<br />
Do not save restart files <br />
Restart file given in LATEST is used <br />
(edit LATEST for each calcula4on) <br />
Result: <br />
CALCULATE DIPOLE MOMENT<br />
****************************************************************<br />
* PROPERTY CALCULATIONS *<br />
****************************************************************<br />
RESTART INFORMATION READ ON FILE<br />
./RESTART.1<br />
*** PHFAC| SIZE OF THE PROGRAM IS 98340/ 293224 kBYTES ***<br />
CENTER OF INTEGRATION (CORE CHARGE): 9.07529 10.34847 9.71750<br />
DIPOLE MOMENT X Y Z TOTAL<br />
1.59842 -0.15788 -0.66958 1.74017 atomic units<br />
4.06277 -0.40128 -1.70190 4.42307 Debye
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