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QM/MM: Dipole Moment Calculation<br />
• Analysis <br />
– take the mean value to es4mate temperature and entropy <br />
effects due to the water environment <br />
– Dipole moment in water at 300 K: 4.50978 D <br />
– Dipole moment in the gas phase at 0 K: 3.08990 D <br />
– The dipole moment increases due to the water enviroment and <br />
temperature effect. <br />
• geometry varia4on with respect to the gas phase (temperature effect) <br />
• different polariza4on of the electronic wave func4on <br />
CPMD <br />
gas phase opt <br />
T = 0 K <br />
QMMM <br />
in water <br />
T = 300 K
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