Table 1 RMSE of ansatzes with classical results in noiseless simulations (kcal/mol).

From: Quantum computational study of chloride attack on chloromethane for chemical accuracy and quantum noise effects with UCCSD and k-UpCCGSD ansatzes

Active space

Ansatz

Full

HF

STO-3G

Full

FCI

STO-3G

Full

CCSD

cc-pVDZ

Full

CCSD

cc-pV5Z

Active space

CCSD

STO-3G

Active space

FCI

STO-3G

UCCSD

STO-3G

1.77

1.20

3.05

1.89

7.63 × 10–4

7.84 × 10–4

1-UpCCGSD

STO-3G

1.77

1.21

3.06

1.90

2.91 × 10–2

2.93 × 10–2

2-UpCCGSD

STO-3G

1.77

1.20

3.05

1.89

2.54 × 10–2

2.55 × 10–2

3-UpCCGSD

STO-3G

1.76

1.21

3.06

1.90

3.18 × 10–2

3.20 × 10–2

4-UpCCGSD

STO-3G

1.76

1.21

3.06

1.90

2.01 × 10–2

2.04 × 10–2

5-UpCCGSD

STO-3G

1.77

1.21

3.05

1.89

2.09 × 10–2

2.10 × 10–2

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