Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations.

ABSTRACT: The present work is the second part in our three-part series on the comparison of many-particle representations for the selected configuration interaction (CI) method. In this work, we present benchmark calculations based on our selected CI program called the iterative configuration expansion (ICE) that is inspired by the CIPSI method of Malrieu and co-workers (Malrieu J. Chem. Phys. 1973, 58, (12), 5745-5759). We describe the main parameters that enter in this algorithm and perform benchmark calculations on a set of 21 small molecules and compare ground state energies with full configuration interaction (FCI) results (FCI21 test set). The focus is the comparison of the performance of three different types of many-particle basis functions (MPBFs): (1) individual Slater determinants

SUBMITTER: Chilkuri VG 

PROVIDER: S-EPMC8279407 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature