The performance of the OCEPA(0) method is compared with that of the canonical MP2, CEPA(0), CCSD, and CCSD(T) methods, for equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions between radicals. For bond lengths of both closed and open-shell molecules, the OCEPA(0) method improves upon CEPA(0) and CCSD by 25%-43% and 38%-53%, respectively, with Dunning’s cc-pCVQZ basis set. Especially for the open-shell test
set, the performance of OCEPA(0) is comparable with that of CCSD(T) (Delta R is 0.0003 angstrom on average). For harmonic vibrational frequencies of closed-shell molecules, the OCEPA(0) method again outperforms CEPA(0) and CCSD by 33%-79% and 53%-79%, respectively. For harmonic vibrational frequencies of open-shell molecules, the mean absolute error (MAE) of the OCEPA(0) method (39 cm(-1)) is fortuitously even better than that of CCSD(T) (50 cm(-1)), while QNZ the MAEs of CEPA(0) (184 cm(-1)) and CCSD (84 cm(-1)) Metabolism inhibitor are considerably higher. For complete basis set estimates of hydrogen transfer reaction energies, the OCEPA(0) method again exhibits
a substantially better performance than CEPA(0), providing a mean absolute error of 0.7 kcal mol(-1), which is more than 6 times lower than that of CEPA(0) (4.6 kcal mol(-1)), and comparing to MP2 (7.7 kcal mol(-1)) there is a more than 10-fold reduction in errors. Whereas the MAE for the CCSD method is only 0.1 kcal mol(-1) lower than that of OCEPA(0). Overall, the present application results indicate that the OCEPA(0) method is very promising not only for challenging open-shell systems but also for closed-shell molecules. (C) 2013 AIP Publishing LLC.”
“Objective. The Serious and Continuing Illness Policy and Practice Study (SCIPPS) aims to improve the care and support for patients with chronic illness and their family carers. Here we
describe the carers’ contribution to the self-management partnership and discuss the policy and practice implications that are relevant to improving the support available for informal care in Australia.\n\nDesign. A secondary analysis of SCIPPS data. Fourteen carers of patients between 45 and 85 years with chronic heart failure, chronic obstructive pulmonary disease and diabetes were conveniently sampled from western Sydney and the Australian Capital Territory. Semi-structured interviews were conducted. Stem Cell Compound Library Data were analysed using qualitative content analysis.\n\nResults. Key roles that carers perform in the self-management partnership included: home helper; lifestyle coach; advocate; technical care manager; and health information interpreter. Two negative consequences of juggling these roles included: self-neglect and conflict.\n\nConclusions. Rigid eligibility criteria limit carers’ access to essential support programs which underestimates and undervalues their contributions to the self-management partnership. Support services should focus on the development of practical skills to perform the caregiving roles.