Olaseni Sode, Jesus Ruiz, and Steve Peralta 'Theoretical investigation of the vibrational structure of the Ar-CO2 complex' Supporting Information
Directory structure
project
│ README.md
│
└───coord
│ │ NC_TRANS
│ │ tshaped.xyz
│ │ tshaped.zmat
│ │ linear.xyz
│ │ linear.zmat
│ │ complex.tga
└───library
└───routine
└───cpp
└───python
coordinate transformation file required for the NITROGEN vibrational structure routines; a linear transformation coefficients are included in the file in space delimited lines for each row of [T t], according to the following equation,
\vec{q}' = {\bf T} \vec{q} + \vec{t}.
NC_TRANS
cartesian coordinates of the Ar-CO2 complex
*.xyz
z-matrix coordinates of the Ar-CO2 complex
*.zmat
directory for compiling the shared libraries mbCO2AR.cpp and mbCO2.cpp which are used to compute the PES for the CO2-Ar complex
library
directory for compiling routines for computing the potential energy of CO2-Ar configurations using cpp and python
routine