Incremental Scheme: A General Approach For Electron Correlation Computations of Large Molecules

@inproceedings{Zhang2015IncrementalSA,
  title={Incremental Scheme: A General Approach For Electron Correlation Computations of Large Molecules},
  author={Jun Zhang},
  year={2015}
}
The first part of this work introduces incremental scheme as a general approach for electron correlation computations of large molecules, especially its latest implementation: third-order incremental dual-basis set zero buffer (inc3-db-B0) approach. This approach can combine with CCSD, CCSD(T) and their explicit correlation variants to obtain accurate correlation energies in a highly efficient way, and is presented in detail in this work. A program Apts has be developed for a black-box and… CONTINUE READING

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