Global potential energy surfaces for the triplet states of N2O and spectroscopic PES for the equilibrium region of NNO singlet groud state.
Requirements
(1) RKHS toolkit : Download from https://github.com/MeuwlyGroup/RKHS
Compile a particular PES
A test program file (pes_test.f90) is given for 3A' and 3A'' PESs. It can be compiled for the 3A' PES as
gfortran RKHS.f90 N2O-3AP-PES.f90 pes_test.f90
A test program file (pes_1ap_test.f90) is given and it can be compiled for the 1A' PES as
gfortran RKHS.f90 N2O-1AP-PES.f90 pes_1ap_test.f90
Running the executable
Before running the executable make sure that the asymp.dat, .csv and/or .kernel files for that PES present in the current directory (or change the file path in the fortran program).
Cite as
Debasish Koner, Juan Carlos San Vicente Veliz, Raymond J. Bemish and Markus Meuwly, arXiv:2002.02310 [physics.chem-ph]
Koner, D.; San Vicente Veliz, J. C.; Bemish R. J.; Meuwly, M. Phys. Chem. Chem. Phys. 22, 18488-18498 (2020).