Abstract
We implemented a screening algorithm for one-electron-three-center (1e3c) overlap
integrals over contracted gaussian-type orbitals (CGTOs) into the Q-Chem program
package. The respective bounds were derived using shell-bounding gaussians (SBGs)
and the Obara-Saika recurrence relations. Using integral screening, we reduced the
computational scaling of the Gaussians On Surface Tesserae Simulate HYdrostatic
Pressure (GOSTSHYP) model in terms of calculation time and memory usage to a
linear relationship with the tesserae used to discretize the surface area. Further code improvements allowed for additional performance boosts. To demonstrate the better
performance, we calculated the compressebility of fullerenes up to C180, where we were
originally limited to C40 due to the high RAM usage of GOSTSHYP.
Content

Supplementary material
benchmark geometries
geometries of molecules used for benchmark calculation
fullerene geometries
geometries for fullerene calculations
Supplementary weblinks
benchmark code
Github repository with sripts to perform and plot the benchmark