GAMESS_RI-MP2_MiniApp

Short Description
This mini-app computes the resolution-of-the-identity Moeller-Plesset second-order perturbation theory (RI-MP2) energy - a quantum chemistry method for estimating the electron correlation error.
Institution
Argonne National Laboratory
Sponsors
ECP
Parent Application/Code
GAMESS
Keywords
quantum chemistry,
Programming Languages/Paradigms
Fortran (90)
Release/Version Number
1.5
Detailed description
This mini-app computes the resolution-of-the-identity Moeller-Plesset second-order perturbation theory (RI-MP2) energy - a quantum chemistry method for estimating the electron correlation error. The code is adapted from the general atomic and molecular electronic structure system (GAMESS). It is written in Fortran (90) and ported to GPUs. The mini-app aims to faithfully represent the computational load of the RI-MP2 method. As the problem size grows, computation is increasingly dominated by matrix multiplications (calls to DGEMM). The method and code are described in- B. Q. Pham & M. S. Gordon, J. Chem. Theory Comput. 2019, 15, 5252-5258.