NST: A simple minimum-on-the-seam-of-crossings (MSX) optimizer and nonadiabatic statistical theory (NST) flux calculator

Authors

Ahren W. Jasper, Mark Pfeifle and Stephen J. Klippenstein

Download

We do not recommend this in-development GitHub repository to users. Visit the Papr website for the stable version and user manual.

Functionality

(1) refine the geometry of a good MSX (often called MECP) guess,
(2) compute Landau-Zener NST (often called NA TST) rates, and
(3) generate the requisite data files for use in MESS and VariFlex.

Preferred Citation

NEED

References

MSX optimization strategy:
M. J. Bearpark, M. A. Robb, and H. B. Schlegel, Chem. Phys. Lett. 223, 269 (1994).

Step-size control in MSX optimizer adopted from
J. Barzilai and J. M. Borwein, IMA J. Numer. Anal. 8, 141 (1988).

Effective Hessian used in NST calculation from
J. N. Harvey and M. Aschi, Phys. Chem. Chem. Phys. 1, 5555 (1999).

NST (often called NA TST) has been described in
J. N. Harvey, Phys. Chem. Chem. Phys. 9, 331 (2007) and
A. W. Jasper, J. Phys. Chem. A 119, 7339 (2015).

Refined expression for curve-crossing probability (Airy formula) from
J. B. Delos, J. Chem. Phys. 59, 2365 (1973).

Contact

Ahren Jasper [[email protected]]