Slide 13 of 17
Jaguar can compute a variety of molecular properties:
- dipoles, quadrupoles, octapoles and hexadecapoles
- point charges fitted to electrostatic potential (ESP)
- dipole polarizabilities and hyperpolarizabilities
- electron densities evaluated on either rectangular or spherical grid
- Mulliken populations for each basis function or atom or bond
And with the new feature which interfaces with the NBO program, Jaguar can now seamlessly perform NBO analyses from any wavefunction.