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Negative nuclei repulsion energies in DPCM energy calculation

Tatiana Alieva

Dear Alex and Firefly Team,

Why are nuclei repulsion energies negative in DPCM energy calculations?
See the attached file.

In the gas phase they are positive.

Thank you in advance for your help and consideration!

This message contains the 42 kb attachment
[ water_E_DPCM1518.out ]

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