. 2022 Sep 12;18(10):5936–5947. doi: 10.1021/acs.jctc.2c00352

mol for Different Methods and Orbitals, Using a Geometric Series Basis-Set with 17 Uncontracted Gaussian Functions, 10⁴ as the Maximum Exponent, and 2.5 as the Geometric Progression Factor^a.

	@EXACT	@SCF	IDD
PBE	54.7	51.5	0.103
EXX	196.1	178.6	0.260
SPL-PC	–0.4
SPL-mPC	–109.8	–114.9	0.125
SPL-hPC	–21.0	–21.4	0.024
ISI-PC	27.4
ISI-mPC	90.2	83.7	0.151
ISI-hPC	23.6	19.4	0.107

The last column reports the IDD error, that is, ∫dr4πr²|ρ(r) – ρ^exact(r)|. Note that self-consistent PC calculations do not converge. The best two ACM results are reported in boldface.

Table 7. Total Energy Error for H(1/2,1/2) in kcal/mol for Different Methods and Orbitals, Using a Geometric Series Basis-Set with 17 Uncontracted Gaussian Functions, 104 as the Maximum Exponent, and 2.5 as the Geometric Progression Factora.

Table 7. Total Energy Error for H(1/2,1/2) in kcal/mol for Different Methods and Orbitals, Using a Geometric Series Basis-Set with 17 Uncontracted Gaussian Functions, 10⁴ as the Maximum Exponent, and 2.5 as the Geometric Progression Factor^a.