Implementation and performance of a domain-specific basis set incremental approach for correlation energies: Applications to hydrocarbons and a glycine oligomer

摘要

The fully automated implementation of the incremental scheme for CCSD energies has been modified for the usage of a domain-specific basis set. We find that the computational effort can be reduced significantly without loss of accuracy. It is shown explicitly in applications on hydrocarbons and the (glycine)(4) oligomer that the error of the incremental expansion for the total energy is usually below 1 kcal/mol at third order. Furthermore, it is demonstrated that the proposed approach saves CPU time, random access memory, and disk space. Moreover, we show in various tests that the inherently parallel incremental calculations can be run on up to 50 CPUs without significant loss of computer time.