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- W2022049251 abstract "CCSDT equilibrium geometries of CO, CH2, F2, HF, H2O and N2 have been calculated using the correlation-consistent cc-pVXZ basis sets. Similar calculations have been performed for SCF, CCSD and CCSD(T). In general, bond lengths decrease when improving the basis set and increase when improving the N-electron treatment. CCSD(T) provides an excellent approximation to CCSDT for bond lengths as the largest difference between CCSDT and CCSD(T) is 0.06 pm. At the CCSDT/cc-pVQZ level, basis set deficiencies, neglect of higher-order excitations, and incomplete treatment of core-correlation all give rise to errors of a few tenths of a pm, but to a large extent, these errors cancel. The CCSDT/cc-pVQZ bond lengths deviate on average only by 0.11 pm from experiment." @default.
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- W2022049251 date "1997-08-01" @default.
- W2022049251 modified "2023-10-17" @default.
- W2022049251 title "CCSDT calculations of molecular equilibrium geometries" @default.
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- W2022049251 doi "https://doi.org/10.1016/s0009-2614(97)00652-0" @default.
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