Quantum Mechanics

This category contains 6 nodes.

Conformer and Tautomer Predictor 

Generate the lowest energy tautomers or conformers (or both) for a set of structures, with optional protonation or deprotonation.

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

Semiempirical NDDO 

Set up and run a semiempirical calculation on one or more structures using the semiempirical NDDO module