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Quantum Mechanics

This category contains 5 nodes.

Jaguar Charges

Calculate charges by fitting Electrostatic Potential Charges (ESP) to atom centers.

Jaguar Minimization

Minimize molecules using Quantum Mechanics

Jaguar NMR Shielding Constants

Calculate NMR shielding constants by running a Jaguar single point energy calculation with the NMR option turned on (keyword nmr=1).

Jaguar Single Point Energy

Calculate the energy of a molecule using Quantum Mechanics

MOPAC

Set up and run a semiempirical calculation on one or more structures using the MOPAC code