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


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