Figure 3
From: Reduction of the molecular hamiltonian matrix using quantum community detection
Comparison of energy difference and size reduction for different molecule clusters within chemical accuracy. (a) Molecule clusters using FCI and the sto-3g minimal basis set are shown. Those in the lower right corner from a k-clustering with \(k=2\), shown as “(2)”, are the best results from an accuracy perspective. The others have smaller size and less accuracy. (b) Molecule clusters using CASSCF and different basis sets are shown. These are all from a 2- or 3-clustering. In this case the accuracy is independent of size. The basis set used for each molecule is noted by color: sto-3g is red, cc-PVQZ is blue, def2-svp is gray, def2-TZVP is cyan, cc-PVDZ is black, and 6-31G\(\star\) is green.
