Quantum Mechanics

This category contains 5 nodes.

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

Minimize molecules using Quantum Mechanics

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

Calculate the energy of a molecule using Quantum Mechanics

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