R-CCS Cafe 第262回（2024年2月16日）

Title:
REALgo: A computational aid for quantum chemical studies on large molecular clusters
Abstract:
Applying quantum chemical (QC) methods to study the properties of atoms and molecules is an active area of research. However, the associated computational cost (in terms of hard disk, memory, number of nodes, elapsed time, etc.) for implementing the higher-order QC methods poses enormous difficulties. With this in view, we have proposed a divide-and-conquer-based algorithm for rapid and efficient evaluation of energy gradients for large molecular clusters employing correlated methods viz. second-order Møller–Plesset perturbation theory (MP2) theory and coupled cluster singles and doubles (CCSD). I will share some insights into the methodology and benchmarking in this talk.