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. 2022 Nov 29;13(48):11105–11111. doi: 10.1021/acs.jpclett.2c02737

Table 1. Optimized Bond Lengths of LiH, BeH2, and N2 Obtained from the Numerical Quantum Circuit Simulations of the BPDE Algorithm and Traditional Quantum Chemical Calculations.

    Req/Å
molecule computational level BPDE QCa
LiH full-CI/STO-3G 1.561910 ± 0.002213 1.547516
BeH2 full-CI/STO-3G 1.323964 ± 0.000333 1.316476
N2 CASCI(6e,6o)/6-311G* 1.101648 ± 0.000729 1.107637b
a

Calculated using the GAMESS-US program.

b

The CASSCF(6e,6o)/6-311G*-optimized value.