Theoretical and Computational Chemistry

An efficient implementation of the GOSTSHYP pressure model by applying shell-bounding gaussian 1-electron-3-center integral screening

Authors

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

Thumbnail image of gostshyp_screener_paper(3).pdf

Supplementary material

Thumbnail image of geoms_benchmark.zip
benchmark geometries
geometries of molecules used for benchmark calculation
Thumbnail image of geom_fullerenes.zip
fullerene geometries
geometries for fullerene calculations

Supplementary weblinks

benchmark code
Github repository with sripts to perform and plot the benchmark