Accurate and fast treatment of large molecular systems: Assessment of CEPA and pCCSD within the local pair natural orbital approximation |
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| Authors: | Tobias Schwabe |
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| Affiliation: | 1. Center for Bioinformatics, University of Hamburg, Bundesstraβe 43, 20146 Hamburg, Germany;2. Department of Physical Chemistry, University of Hamburg, Bundesstraβe 43, 20146 Hamburg, Germany |
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| Abstract: | The local pair natural orbital approach, which has been combined with two post‐Hartree–Fock methods, CEPA‐1 and pCCSD‐1a, recently, is assessed for its applicability to large real‐world problems without abundant computing resources. Test cases are selected based on being representative for computational chemistry problems and availability of reliable reference data. Both methods show a good performance and can be applied easily to systems of up to 100 atoms when very accurate energies are sought after. A considerable demand for basis sets of good quality has been identified and practical guidelines to satisfy this are mapped out. © 2012 Wiley Periodicals, Inc. |
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| Keywords: | post‐Hartree– Fock methods local pair natural orbitals computational thermochemistry high accuracy for large systems |
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