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. 2024 Jun 28;15(27):6958–6965. doi: 10.1021/acs.jpclett.4c01298

Figure 1.

Figure 1

Illustration of the n-mode MPS of CO2. In the diagrammatic tensor network notation, each filled circle denotes an MPS tensor with the adjoining lines representing the respective indices. For each of the four vibrational modes of CO2, the three lowest-energy VSCF eigenfunctions are included in the modal basis set.