Are the energy units printed out by the code (for example, in TOTENERGY.OUT) in Hartrees? Or does the code use Rydbergs?
Unless explicitly stated, the units are always atomic (Hartree and Bohr). See question 0.3 of the FAQ.
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Are the energy units printed out by the code (for example, in TOTENERGY.OUT) in Hartrees? Or does the code use Rydbergs?
Unless explicitly stated, the units are always atomic (Hartree and Bohr). See question 0.3 of the FAQ.