Fully operational calculation of the Hessian in case of multi-level schemes, where for each description either an analytical or numerical setup can be chosen. This can be applied automatically for either QM calculations, MM calculations, or multi-level QM/MM or QM/QM calculations (including spin-contamination corrections). A full summary of the important thermodynamic properties (enthalpy at 0K and 298K, entropy, Gibbs free energy) is reported in the output, for instance:
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S U M M A R Y O F E N E R G Y T E R M S
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Pauli Repulsion: 1.234817178116662 33.6011 774.86 3242.01
Electrostatic Interactions: -0.238553103747176 -6.4914 -149.69 -626.32
Orbital Interactions: -1.496489120691529 -40.7215 -939.06 -3929.03
Quild Bonding Energy: -0.500224957131303 -13.6118 -313.90 -1313.34
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Zero-Point Energy: 0.020896706726649 0.5686 13.11 54.86
Enthalpy H (0K): -0.479328250404654 -13.0432 -300.78 -1258.48
d(Enthalpy H) (0 => 298K): 0.002837412889686 0.0772 1.78 7.45
Enthalpy H (298K): -0.476490837514968 -12.9660 -299.00 -1251.03
-T*S (298K): -0.021452035100450 -0.5837 -13.46 -56.32
Gibbs-free-energy (298K): -0.497942872615418 -13.5497 -312.46 -1307.35
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