1996
DOI: 10.1063/1.470985
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A complete basis set model chemistry. V. Extensions to six or more heavy atoms

Abstract: The major source of error in most ab initio calculations of molecular energies is the truncation of the one-electron basis set. Extrapolation to the complete basis set second-order (CBS2) limit using the N−1 asymptotic convergence of N-configuration pair natural orbital (PNO) expansions can be combined with the use of relatively small basis sets for the higher-order (i.e., MP3, MP4, and QCI) correlation energy to develop cost effective computational models. Following this strategy, three new computational mode… Show more

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Cited by 1,533 publications
(1,276 citation statements)
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References 62 publications
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“…We have therefore re-evaluated k(T, p) for this reaction via quantum chemistry and TST/RRKM/ME computations. Geometry optimisation, frequency and singlepoint energy calculations were carried out using the CBS-QB3 [69], CBS-APNO [70] and G3 [71] compound methods. Relaxed potential energy surface scans of dihedral angles were carried out in 10 • increments using the B3LYP method [72,73] with a CBSB7 basis set, and the computed rotational barriers were used in 1-D hindered internal rotation treatments.…”
Section: Low Temperature Oxidation Mechanismmentioning
confidence: 99%
“…We have therefore re-evaluated k(T, p) for this reaction via quantum chemistry and TST/RRKM/ME computations. Geometry optimisation, frequency and singlepoint energy calculations were carried out using the CBS-QB3 [69], CBS-APNO [70] and G3 [71] compound methods. Relaxed potential energy surface scans of dihedral angles were carried out in 10 • increments using the B3LYP method [72,73] with a CBSB7 basis set, and the computed rotational barriers were used in 1-D hindered internal rotation treatments.…”
Section: Low Temperature Oxidation Mechanismmentioning
confidence: 99%
“…Accurate energies (±7 kJ mol -1 ) were then calculated at the CBS-Q level of theory. 39,40 As a benchmark, the heats of formation for SiO, SiO 2 , SiH, SiH 2 ( 1 A 1 ) and SiC calculated at this level of theory (Table 3) who reported different behaviour of this species according to the nature of the buffer gas.…”
Section: Si( 3 P J ) + Co 2 H 2 Omentioning
confidence: 99%
“…Geometries, absolute energies, vibrational frequencies, and enthalpies for isomers of HC 2 N 2 Ϫ were calculated using density functional theory (B3LYP [20], perturbation theory (MP2 [21,22] and Complete Basis Set methods (CBS [23]). …”
Section: Computational Detailsmentioning
confidence: 99%