DMRG-Tailored Coupled Cluster Method in the 4c-Relativistic Domain: General Implementation and Application to the NUHFI and NUF3 Molecules

Funding

The work of the Czech team has been supported by the Czech Science Foundation Grant No. 18-24563S and subsequently by the Advanced Multiscale Materials for Key Enabling Technologies project, supported by the Ministry of Education, Youth, and Sports of the Czech Republic. Project No. CZ.02.01.01/00/22_008/0004558, co-funded by the European Union. Ö.L. has been supported by the Hungarian National Research, Development, and Innovation Office (NKFIH) through Grant No. K134983 and TKP2021-NVA-04; by the Quantum Information National Laboratory of Hungary; by the Hans Fischer Senior Fellowship programme funded by the Technical University of Munich─Institute for Advanced Study; and by the Center for Scalable and Predictive Methods for Excitation and Correlated Phenomena (SPEC), funded as part of the Computational Chemical Sciences Program, FWP 70942, by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences at Pacific Northwest National Laboratory. Mutual visits with the Hungarian group have been partly supported by the Hungarian–Czech Joint Research Project MTA/19/04. J.B. acknowledges the support of a Charles University START programme student grant (No. CZ.02.2.69/0.0/0.0/19_073/0016935). Part of the computational resources were provided by the e-INFRA CZ project (ID:90254), supported by the Ministry of Education, Youth and Sports of the Czech Republic.