Convergence of the FC CCSD(T) harmonic frequencies of water as a function of the augmented correlation consistent basis set sequence, with stretch, , and stretch.
FC CCSD(T) results. [Total energies at the optimized geometries are in . The electronic atomization energy is in kcal/mol and with respect to atoms treated with R/UCCSD(T) symmetry equivalenced orbitals. Bond lengths are in angstrom and bond angles are in degrees. Frequencies are in and were obtained with atomic masses. The fundamentals correspond to variational values. available.]
Anharmonic frequency corrections . (, etc.)
HO, FC CCSDT, CCSDTQ, cf. FCI and FCI corrections. [Bond lengths are in angstrom and bond angles are in degrees. Frequencies are in . The CCSDT correction is with respect to CCSD(T), i.e. , and the CCSDT(Q) and CCSDTQ corrections are with respect to CCSDT. The property corrections were computed as the difference of the PES-derived property values after the correlation corrections were applied to the CCSD(T)/CBS(56) grid. available.]
Best estimate and component breakdown for the electronic atomization energy (kcal/mol) and molecular structure (angstrom and degree) of .
Component breakdown for the vibrational frequencies of . (The frequencies were based on variational calculations using atomic masses, unless otherwise noted.)
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