Search results for "LIMIT"
showing 10 items of 2826 documents
Customer-oriented counseling for physical activity in older people: study protocol and selected baseline results of a randomized-controlled trial (IS…
2007
The objective of this study is to describe the rationale, design and selected baseline results of a 2-year randomized-controlled trial (RCT) on the effects of physical activity counseling in community-living older people. After a four-phase screening and data-collection process targeting all independently living people in the city center of Jyvaskyla, Finland, six hundred and thirty-two 75–81-year-old cognitively intact, sedentary persons who were able to move independently outdoors at least minimally and willing to take part in the RCT were randomized into intervention and control groups. At baseline, over half of the subjects exercised less than two to three times a month and two-thirds w…
Physical Activity After a Hip Fracture: Effect of a Multicomponent Home-Based Rehabilitation Program—A Secondary Analysis of a Randomized Controlled …
2017
Objectives To investigate the effect of a yearlong multicomponent rehabilitation program on the level of physical activity (PA) and the maintenance of the level of PA over 1-year follow-up among older people recovering from a recent hip fracture. Design Secondary analysis of a randomized, controlled, parallel-group trial. Setting Home-based rehabilitation; measurements in university laboratory. Participants Community-dwelling people (N=81) aged ≥60 years recovering from a hip fracture. Participants were randomly assigned to an intervention (n=40) or a control (n=41) group, on average, 42±23 days after discharge from the hospital. Intervention A yearlong intervention included evaluation and …
Counselling for physical activity, life-space mobility and falls prevention in old age (COSMOS): protocol of a randomised controlled trial.
2019
IntroductionThe most promising way to promote active life years in old age is to promote regular participation in physical activity (PA). Maintaining lower extremity muscle function with good balance has been associated with fewer falls and the need of help from others. This article describes the design and intervention of a randomised controlled trial (RCT) investigating the effectiveness of a health and PA counselling programme on life-space mobility and falls rates in community-dwelling older adults at the Health Kiosk and/or Service Centre.Methods and analysisCommunity-dwelling men and women (n=450) aged 65 years and over with early phase mobility limitation will be recruited to a 24-mo…
Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory
2006
To reduce remaining basis-set errors in the determination of molecular equilibrium geometries, a basis-set extrapolation (BSE) scheme is suggested for the forces used in geometry optimizations. The proposed BSE scheme is based on separating the Hartree-Fock and electron-correlation contributions and uses expressions obtained by straightforward differentiation of well established extrapolation formulas for energies when using basis sets from Dunning's hierarchy of correlation-consistent basis sets. Comparison with reference data obtained at the R12 coupled-cluster level [CCSD(T)-R12] demonstrates that BSE significantly accelerates the convergence to the basis-set limit, thus leading to impro…
Calculation of frequency-dependent hyperpolarizabilities using general coupled-cluster models.
2007
By exploiting the similarities between response theory and analytic derivative theory, we present a scheme for calculating frequency-dependent hyperpolarizabilities at the coupled-cluster level within the framework for analytic third derivatives. This has been implemented for arbitrary levels of coupled-cluster theory up to the full-configuration-interaction limit. An investigation of some small molecules shows that the inclusion of triple excitations is essential for an accurate description of hyperpolarizabilities.
Basis Set Convergence of Indirect Spin-Spin Coupling Constants in the Kohn-Sham Limit for Several Small Molecules
2012
The performance of more than 40 density functionals in predicting indirect spin-spin coupling constants (SSCCs) in the Kohn-Sham basis set limit was tested. For comparison, similar calculations were performed using the RHF, SOPPA, SOPPA(CC2), and SOPPA(CCSD) methods, and the results were estimated toward the complete basis set (CBS) limit. The SSCCs of nine small molecules (N(2), CO, CO(2), NH(3), CH(4), C(2)H(2), C(2)H(4), C(2)H(6), and C(6)H(6)) were calculated using the dedicated Jensen pcJ-n polarization-consistent basis sets and used for the CBS limit estimations within the Kohn-Sham limit. These CBS results were compared with calculations using the aug-cc-pVTZ-J basis set. Among the 4…
Statistical Mechanics of the Integrable Models
1987
There is an infinity of classically integrable models. The only ones we can consider here, and these only briefly, are: the sine-Gordon (s-G) model $${\phi _{{\rm{xx}}}}{}^ - {\phi _{{\rm{tt}}}} = {{\rm{m}}^2}\sin \phi ,$$ (1.1) the sinh-Gordon (sinh-G) model $${\phi _{{\rm{xx}}}}{}^ - {\phi _{{\rm{tt}}}} = {{\rm{m}}^2}\sinh \phi ,$$ (1.2) and the repulsive and attractive non-linear Schrodinger (NLS) models $${}^ - {\rm{i}}{\phi _{\rm{t}}} = {\phi _{{\rm{xx}}}}{}^ - 2{\rm{c}}\phi {\left| \phi \right|^2}.$$ (1.3) The “attractive” NLS has real coupling constant c 0; φ is complex. In (1.1) and (1.2) m is a mass (ħ = c = 1) and φ is real. These 4 integrable models are in one space and one time …
Prediction of water's isotropic nuclear shieldings and indirect nuclear spin–spin coupling constants (SSCCs) using correlation‐consistent and polariz…
2009
Density functional theory (DFT) was used to estimate water's isotropic nuclear shieldings and indirect nuclear spin-spin coupling constants (SSCCs) in the Kohn-Sham (KS) complete basis set (CBS) limit. Correlation-consistent cc-pVxZ and cc-pCVxZ (x = D, T, Q, 5, and 6), and their modified versions (ccJ-pVxZ, unc-ccJ-pVxZ, and aug-cc-pVTZ-J) and polarization-consistent pc-n and pcJ-n (n = 0, 1, 2, 3, and 4) basis sets were used, and the results fitted with a simple mathematical formula. The performance of over 20 studied density functionals was assessed from comparison with the experiment. The agreement between the CBS DFT-predicted isotropic shieldings, spin-spin values, and the experimenta…
The route to high accuracy in ab initio calculations of Cu quadrupole-coupling constants.
2012
We report nonrelativistic and scalar-relativistic coupled-cluster calculations of the copper quadrupole-coupling constants for eleven small copper-containing compounds. It is shown to be necessary to treat both electron-correlation and scalar-relativistic effects on the same footing even for a qualitatively correct description, because both effects are significant and are strongly coupled in the case of Cu electric-field gradients. We show that the three scalar-relativistic schemes employed in the present study--the leading order of direct perturbation theory, the spin-free exact two-component theory in its one-electron variant, and the spin-free Dirac-Coulomb approach--provide accurate tre…
A quantitative test of the mode-coupling theory of the ideal glass transition for a binary Lennard-Jones system
1996
Using a molecular dynamics computer simulation we determine the temperature dependence of the partial structure factors for a binary Lennard-Jones system. These structure factors are used as input data to solve numerically the wave-vector dependent mode-coupling equations in the long time limit. Using the so determined solutions, we compare the predictions of mode-coupling theory (MCT) with the results of a previously done molecular dynamics computer simulation [Phys. Rev. E 51, 4626 (1995), ibid. 52, 4134 (1995)]. From this comparison we conclude that MCT gives a fair estimate of the critical coupling constant, a good estimate of the exponent parameter, predicts the wave-vector dependence …