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General / Re: Atomization energies in partition function for charged systems
« on: June 13, 2023, 02:11:06 PM »
In RASPA2 you input the final result: the partition-factor. In more recent RASPA versions the Log of the partition function to avoid over/underflow.
It is an user input, and up to the user to compute it.
It is an user input, and up to the user to compute it.