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The orbital-specific-virtual local coupled cluster singles and doubles method.

Jun Yang1, Garnet Kin-Lic Chan, Frederick R Manby

  • 1Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, USA. jy459@cornell.edu

The Journal of Chemical Physics
|April 17, 2012
PubMed
Summary
This summary is machine-generated.

We developed orbital-specific-virtual local coupled cluster singles and doubles (OSV-LCCSD) theory for efficient quantum chemistry calculations. This method reduces computational cost and improves error control for large molecular systems.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Local coupled cluster methods are essential for accurate electronic structure calculations of large molecules.
  • Orbital-specific-virtual (OSV) tensor factorization offers a compact representation of wave function amplitudes.

Purpose of the Study:

  • To extend the OSV tensor factorization to local coupled cluster singles and doubles (OSV-LCCSD) theory.
  • To implement and assess the performance of the OSV-LCCSD method.

Main Methods:

  • Modification of an existing projected-atomic-orbital local coupled cluster program (PAO-LCCSD).
  • Integration of OSV tensor factorization for amplitude representation.

Main Results:

  • OSV-LCCSD demonstrates reduced computational time and improved error control compared to traditional methods.
  • The approach yields small domain errors when combined with an MP2 correction.

Conclusions:

  • OSV-LCCSD is a computationally efficient and accurate method for electronic structure calculations.
  • The method is applicable to large molecular systems, including those with up to 73 atoms.