Spectroscopy of YO from first principles

Alexander N. Smirnov, Victor G. Solomonik, Sergei N. Yurchenko and Jonathan Tennyson

List of the supplementary files

Readme.txt  this file
89Y-16O_abinitio_Duo_v5.inp   Duo input containing YO ab initio PECs, SOCs, EAMC and (T)DMCs
89Y-16O_abinitio_Duo_v5.out   Duo output files containing theoretical rovibroninc term values of YO
SOC.xlsx                      Ab initio spin-orbit curves (SOCs) of YO
Supplementary_material2.docx
lx.xls                        Ab initio electronic angular momenta curves (EMACs) of YO
CI_en.xls                     MRCI potential energy curves (PECs) of YO
dmz.xls                       Ab initio parallel transition dipole moment curves, (TDMCs) of YO
dmx.xls                       Ab initio perpendicular TDMC of YO
dm.xls                        Ab initio diagonal dipole moment curves (DMC) of YO
CC_en.xls                     CCSD(T) PECs of YO