Table 3 The mean absolute errors (MAE) and maximum absolute errors (MAX) (in kcal/mol) of the potential energy surfaces for H2 computed with the UCCSD-VQE method using different Gaussian basis sets.

From: Towards practical and massively parallel quantum computing emulation for quantum chemistry

Basis set

STO-3G

cc-pVDZ

cc-pVTZ

aug-cc-pVTZ

MAE

9.4 × 10−13

2.7 × 10−3

8.1 × 10−2

3.3 × 10−1

MAX

6.3 × 10−12

1.3 × 10−2

1.8 × 10−1

8.2 × 10−1

  1. The FCI results are taken as the reference values.
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