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| * [[ajm/potentials/pyridine-model1|Pyridine: Model(1)]] : Isotropic except for electrostatic model. Many-body effects through L1,isotropic damped polarization model. Damped $C_6$ isotropic dispersion model. * [[ajm/potentials/pyridine-model2|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. * [[ajm/potentials/pyridine-model3|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. |
* [[AJMPublic/potentials/pyridine-model1|Pyridine: Model(1)]] : Isotropic except for electrostatic model. Many-body effects through L1,isotropic damped polarization model. Damped $C_6$ isotropic dispersion model. * [[AJMPublic/potentials/pyridine-model2|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. * [[AJMPublic/potentials/pyridine-model3|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. |
Contents
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.