Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 130, Issue 5, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3054300
Keywords
bond lengths; coupled cluster calculations; dissociation energies; electron affinity; ionisation potential; molecular configurations; vibrational states
Funding
- Deutsche Forschungsgemeinschaft [SPP 1145]
- Fonds der Chemischen Industrie
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The simple and efficient CCSD(T)-F12x approximations (x=a,b) we proposed in a recent communication [T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007)] are explained in more detail and extended to open-shell systems. Extensive benchmark calculations are presented, which demonstrate great improvements in basis set convergence for a wide variety of applications. These include reaction energies of both open- and closed-shell reactions, atomization energies, electron affinities, ionization potentials, equilibrium geometries, and harmonic vibrational frequencies. For all these quantities, results better than the AV5Z quality are obtained already with AVTZ basis sets, and usually AVDZ treatments reach at least the conventional AVQZ quality. For larger molecules, the additional cost for these improvements is only a few percent of the time for a standard CCSD(T) calculation. For the first time ever, total reaction energies with chemical accuracy are obtained using valence-double-zeta basis sets.
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