Hybrid RHF/MP2 geometry optimizations with the Effective Fragment Molecular Orbital Method

The frozen domain effective fragment molecular orbital method is extended to allow for the treatment of a single fragment at the MP2 level of theory. The approach is applied to the conversion of chorismate to prephenate by chorismate mutase, where the substrate is treated at the MP2 level of theory while the rest of the system is treated at the RHF level. MP2 geometry optimization is found to lower the barrier by up to 3.5 kcal/mol compared to RHF optimzations and ONIOM energy refinement and leads to a smoother convergence with respect to the basis set for the reaction profile. For double zeta basis sets the increase in CPU time relative to RHF is roughly a factor of two.Comment: 11 pages, 3 figure

Validating occupational coding indexes for use in multi-country surveys

Occupational coding in multi-country surveys is mostly a black box: have national survey agencies classified the same occupational titles into the same category across countries? This paper attempts to validate the coding from 5-digit occupational titles into the 4-digit occupational units of the international ISCO-08 classification, based on a comparison of coding indexes from national statistical offices. Two research objectives are central. To what extent are occupational titles in the coding indexes similar, when comparing their English translations? What percentage of similar occupational titles is coded similarly across countries? To answer these questions, we merged titles from 20 coding indexes (18 non-English), resulting in 70,489 records. We translated the titles in English, using online dictionaries and Google translate (4.2% could not be translated). We checked for existent codes of the titles, using ILO’s ISCO-08 coding index (10.3% non-existent). The remaining database had 60,559 records, of which 32% had at least one duplicate title (19,044 records). These duplicate records could be aggregated into 5,350 occupational titles. Only 64% of these titles had the same ISCO-08 4-digit code, 70% at 3-digit, 74% at 2 digit, and 80% at 1-digit. Users of multi-country surveys should be cautious when using the 4-digit ISCO-08 codes

Fat tail distributions and local thin tail alternatives

The behaviour of the Hill estimator for the tail index of fat tailed distributions in the presence of local alternatives which have a thin tail is investigated. The converse problem is also briefly addressed. A local thin tail alternative can severely bias the Hill statistic. The relevance of this issue for the class of stable distributions is discussed. We conduct a small simulation study to support the analysis. In the conclusion it is argued that for moderate out of sample quantile analysis the problem of local alternatives may be less pressing

A study of atmospheric neutrinos with the IMB detector

A sample of 401 contained neutrino interactions collected in the 3300 metric ton fiducial mass IMB detector was used to study neutrino oscillations, geomagnetic modulation of the flux and to search for point sources. The majority of these events are attributed to neutrino interactions. For the most part, these neutrinos are believed to originate as tertiary products of cosmic ray interactions in the atmosphere. The neutrinos are a mixture of v sub e and v sub micron

Calculated Electron Fluxes at Airplane Altitudes

A precision measurement of atmospheric electron fluxes has been performed on a Japanese commercial airliner (Enomoto, {\it et al.}, 1991). We have performed a monte carlo calculation of the cosmic ray secondary electron fluxes expected in this experiment. The monte carlo uses the hadronic portion of our neutrino flux cascade program combined with the electromagnetic cascade portion of the CERN library program GEANT. Our results give good agreement with the data, provided we boost the overall normalization of the primary cosmic ray flux by 12\% over the normalization used in the neutrino flux calculation.Comment: in REVTEX, 12 pages + 4 figures available upon reques

Why small is beautiful: wing colour is free from thermoregulatory constraint in the small lycaenid butterfly, Polyommatus icarus

We examined the roles of wing melanisation, weight, and basking posture in thermoregulation in Polyommatus Icarus, a phenotypically variable and protandrous member of the diverse Polyommatinae (Lycaenidae). Under controlled experimental conditions, approximating to marginal environmental conditions for activity in the field (= infrequent flight, long duration basking periods), warming rates are maximised with fully open wings and maximum body temperatures are dependent on weight. Variation in wing melanisation within and between sexes has no effect on warming rates; males and females which differ in melanisation had similar warming rates. Posture also affected cooling rates, consistent with cooling being dependent on convective heat loss. We hypothesise that for this small sized butterfly, melanisation has little or no effect on thermoregulation. This may be a factor contributing to the diversity of wing colours in the Polyommatinae. Because of the importance of size for thermoregulation in this small butterfly, requirements for attaining a suitable size to confer thermal stability in adults may also be a factor influencing larval feeding rates, development time and patterns of voltinism. Our findings indicate that commonly accepted views of the importance of melanisation, posture and size to thermoregulation, developed using medium and large sized butterflies, are not necessarily applicable to small sized butterflies

CP Violation and Matter Effect in Long Baseline Neutrino Oscillation Experiments

We show simple methods how to separate pure CP violating effect from matter effect in long baseline neutrino oscillation experiments with three generations of neutrinos. We give compact formulae for neutrino oscillation probabilities assuming one of the three neutrino masses (presumably tau-neutrino mass) to be much larger than the other masses and the effective mass due to matter effect. Two methods are shown: One is to observe envelopes of the curves of oscillation probabilities as functions of neutrino energy; a merit of this method is that only a single detector is enough to determine the presence of CP violation. The other is to compare experiments with at least two different baseline lengths; this has a merit that it needs only narrow energy range of oscillation data.Comment: 17 pages + 9 eps figures, LaTeX, errors are correcte

Matter effects in long baseline experiments, the flavor content of the heaviest (or lightest) neutrino and the sign of Delta m^2

The neutrinos of long baseline beams travel inside the Earth's crust where the density is approximately rho = 2.8 g cm^-3. If electron neutrinos participate in the oscillations, matter effects will modify the oscillation probabilities with respect to the vacuum case. Depending on the sign of Delta m^2 an MSW resonance will exist for neutrinos or anti-neutrinos with energy approximately E_nu(res) = 4.7 |\Delta m^2|/(10^-3 eV^2) GeV. For Delta m^2 in the interval indicated by the Super-Kamiokande experiment this energy range is important for the proposed long baseline experiments. For positive Delta m^2 the most important effects of matter are a 9% (25%) enhancement of the transition probability P(nu_mu -> nu_e) for the KEK to Kamioka (Fermilab to Minos and CERN to Gran Sasso) beam(s) in the energy region where the probability has its first maximum, and an approximately equal suppression of P(antinu_mu -> antinu_e). For negative Delta m^2 the effects for neutrinos and anti-neutrinos are interchanged. Producing beams of neutrinos and antineutrinos and measuring the oscillation probabilities for both (nu_mu -> nu_e) and (antinu_mu -> antinu_e) transitions can solve the sign ambiguity in the determination of Delta m^2.Comment: Latex, 28 pages, 12 postscript figure

CP and T violation test in neutrino oscillation

We examine how large violation of CP and T is allowed in long base line neutrino experiments. When we attribute only the atmospheric neutrino anomaly to neutrino oscillation we may have large CP violation effect. When we attribute both the atmospheric neutrino anomaly and the solar neutrino deficit to neutrino oscillation we may have a sizable T violation effect proportional to the ratio of two mass differences; it is difficult to see CP violation since we can't ignore the matter effect. We give a simple expression for T violation in the presence of matter.Comment: 12 pages + 2 eps figures, Latex, In order to avoid misunderstanding we have refined our English and rewritten the parts which might be misleading. Several typographical errors are correcte

Comparison of 3-Dimensional and 1-Dimensional Schemes in the calculation of Atmospheric Neutrinos

A 3-dimensional calculation of atmospheric neutrinos flux is presented, and the results are compared with those of a 1-dimensional one. In this study, interaction and propagation of particles is treated in a 3-dimensional way including the curvature of charged particles due to the geomagnetic field, which is assumed to be a dipole field. The purpose of this paper is limited to the comparison of calculation schemes. The updated flux value with new interaction model and primary flux model will be reported in a separate paper. Except for nearly horizontal directions, the flux is very similar to the result of 1 dimensional calculations. However, for near-horizontal directions an enhancement of the neutrino flux is seen even at energies as high as 1 GeV. The production height of neutrinos is lower than the prediction by 1-dimensional calculation for near-horizontal directions, and is a little higher for near-vertical directions. However, the difference is not evident except for near-horizontal directions.Comment: 22 pages, 15figure