Code used:

TROVE , version j-trove1506_red.x from 16 June 2013

See on GitHub and also the TROVE manual. 

INPUTS:

There were four step inputs into TROVE, used to determine the line list, potential energy surface (PES) and dipole moment surface (DMS) for 12C-1H4.

The files 12C-1H4__YT10to10__TROVE__step1.inp (step1-step4) are the input files used.

#need files for PES and DMS#

Implementation notes:

Nine-dimensional (9D), ab initio electric dipole moment surfaces (DMSs) of methane in its ground electronic state were generated. The DMSs are computed using an explicitly correlated coupled cluster CCSD(T)-F12 method in conjunction with an F12-optimized correlation consistent basis set of the TZ-family. A new ‘spectroscopic’ PES was implemented. It was created as follows;an ab initio PES was generated on the same grid of 114 000 geometries employing the same CCSD(T)-F12c approach used for the DMSs, but with the larger aug-cc-pVQZ-F12 basis set. The frozen core approximation was applied in the coupled cluster calculations. Core-valence corrections and higher-order coupled cluster corrections were not included.