Pyridine

Here are links to some recent many-body potentials for pyridine.

Warning

These input files were created for Orient 4.8. They will not run in later versions of Orient. If there is a need we will make the necessary changes to allow this.

References

For details see:

Ab initio atom-atom potentials using CamCASP: Theory, A. J. Misquitta & A. J. Stone (2016)
Ab initio atom-atom potentials using CamCASP: Application to pyridine, A. J. Misquitta & A. J. Stone (2016)

Potentials

Pyridine: Model(1) : Isotropic except for electrostatic model. Many-body effects through L1,isotropic damped polarization model. Damped $C_6$ isotropic dispersion model.
Pyridine: Model(2) : Single anisotropic term on nitrogen atom. Rank 4 electrostatic model. Many-body effects through anisotropic L1 polarization model. Damped $C_{12}$ isotropic dispersion model.
Pyridine: Model(3) : Anisotropy included on all sites. Rank 4 electrostatic model. Many-body effects through L2 anisotropic, damped polarization model. Damped $C_{12}$ isotropic dispersion model.