Potential energy surfaces for the triplet states of N2O
Requirements
(1) RKHS toolkit : Download from https://github.com/MeuwlyGroup/RKHS
Compile a particular PES
A test program file (pes_test.f90) is given and it can be compiled for the 3A' PES as
gfortran RKHS.f90 N2O-3AP-PES.f90 pes_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]