Towards highly accurate calculations of parity violation in chiral molecules: relativistic coupled-cluster method including QED-effects

This dataset collects the unprocessed (= outputs from calculations) results discussed in the paper titled "Towards highly accurate calculations of parity violation in chiral molecules: relativistic coupled-cluster method including QED-effects", by Ayaki Sunaga and Trond Saue.This work is part of the project molQED funded by the Agence Nationale de la Recherche (ANR, France). This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC05-00OR22725. Some computer codes used in this research (ExaTENSOR, TALSH, partly ExaCorr) were developed during the OLCF-4 Center for Accelerated Application Readiness (CAAR) program funded by the US Department of Energy at the Oak Ridge National Laboratory. We are thankful to CALMIP (Calcul en Midi-Pyr\'{e}n\'{e}es) and LCPQ (Laboratoire de Chimie et Physique Quantiques) clusters for the main computation time. We are also thankful to the supercomputer of ACCMS (Kyoto University) and Research Institute for Information Technology, Kyushu University (General Projects) for test calculations. A.S. acknowledges financial support from the Japan Society for the Promotion of Science (JSPS) KAKENHI Grant No. 17J02767 and 20K22553, and JSPS Overseas Challenge Program for Young Researchers, Grant No. 201880193