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• W1963899810 abstract "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." @default.
• W1963899810 created "2016-06-24" @default.
• W1963899810 creator A5014674452 @default.
• W1963899810 creator A5081788489 @default.
• W1963899810 date "2008-12-28" @default.
• W1963899810 modified "2023-10-17" @default.
• W1963899810 title "Implementation and performance of a domain-specific basis set incremental approach for correlation energies: Applications to hydrocarbons and a glycine oligomer" @default.
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• W1963899810 doi "https://doi.org/10.1063/1.3043797" @default.
• W1963899810 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19123493" @default.
• W1963899810 hasPublicationYear "2008" @default.
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