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. 2023 May 22;19(20):6933–6991. doi: 10.1021/acs.jctc.3c00182

Figure 7.

Figure 7

Comparison of the energies of the He (left panel) and Be (right panel) atoms obtained with conventional TI-DMRG (blue lines and dots) and with tcDMRG (red lines and dots) with correlation-consistent basis sets of varying size. The TI-DMRG and tcDMRG energies, as well as the reference energies, were taken from ref (147). The parameters for the TI-DMRG and tcDMRG calculations can be found in ref (147) as well. Note that the tcDMRG energy of Be with the cc-pVQZ is not reported in the graph due to exceeding memory requirements for the corresponding tcDMRG calculation.