PAPR
Contact
Stephen Klippenstein
[email protected]

Codes
MESS
A master equation code
VaReCoF
A variable reaction coordinate transition state theory code
DiNT
A direct trajectory code
NST
A spin-forbidden nonadiabatic flux code
OneDMin
A code for calculating Lennard-Jones parameters

Databases
Theoretical Transport Parameter Database
A collection of calculated Lennard-Jones parameters, polarizabilities, and dipole moments
NST : A simple minimum-on-the-seam-of-crossings (MSX) optimizer and nonadiabatic statistical theory (NST) flux calculator

Summary. This code can be used to

  • Refine the geometry of a good MSX guess (MSXs are often called MECPs)
  • Compute Landau-Zener NST (often called NA TST) rates
  • Generate the requisite data files for use in MESS and VariFlex

Manual. October 26, 2023 [TXT]

Code. October 26, 2023 [TGZ]

Contact. Ahren Jasper [[email protected]]

References

The MSX optimization strategy is from

M. J. Bearpark, M. A. Robb, and H. B. Schlegel, Chem. Phys. Lett. 223, 269 (1994)
The effective Hessian used in the NST calculation is 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)
A. W. Jasper, J. Phys. Chem. A 119, 7339 (2015)