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Systematic Design of Optimized Independent Heavy-Chain Varied Websites.
The Complete-Active Space Second-order Perturbation Theory (CASPT2) has been one of the most widely-used methods for reliably calculating electronic structures of multireference systems. Because of its lowest level treatment of dynamic correlation, it has a high computational feasibility; however, its accuracy in some cases falls short of needs. Here, as a simple yet higher-order alternative, we introduce a hybrid theory of the CASPT2 and a multireference variant of the Coupled-Electron Pair Approximation (CEPA), which is a class of high level correlation theory. A central feature of our theory (CEPT2) is to use the two underlying theories for describing different divisions of correlation components based on the full internal contraction framework. The external components, which usually give a major contribution to the dynamic correlation, are intensively described using the CEPA Ansatz, while the rests are treated at the CASPT2 level. Furthermore, to drastically reduce the computational demands, we have incorporated the pair-natural orbital (PNO) method into our multireference implementations. This development, thus, requires highly complex derivations and coding, while it has been largely facilitated with an automatic expression and code generation technique. To highlight the accuracy of the CEPT2 approach and to assess the errors caused by the PNO truncation, benchmark calculations are shown on small- to medium-size molecules, illustrating the high accuracy of the present CEPT2 model. By tightening the truncation thresholds, the PNO-CEPT2 energy converges toward the canonical counterpart and is more accurate than that of PNO-CASPT2 as long as the same truncation thresholds are used.We present two multistate ring polymer instanton (RPI) formulations, both obtained from an exact path integral representation of the quantum canonical partition function for multistate systems. The two RPIs differ in their treatment of the electronic degrees of freedom; while the Mean-Field (MF)-RPI averages over the electronic state contributions, the Mapping Variable (MV)-RPI employs explicit continuous Cartesian variables to represent the electronic states. We compute both RPIs for a series of model two-state systems coupled to a single nuclear mode with electronic coupling values chosen to describe dynamics in both adiabatic and nonadiabatic regimes. We show that the MF-RPIs for symmetric systems are in good agreement with the previous literature, and we show that our numerical techniques are robust for systems with non-zero driving force. The nuclear MF-RPI and the nuclear MV-RPI are similar, but the MV-RPI uniquely reports on the changes in the electronic state populations along the instanton path. In both cases, we analytically demonstrate the existence of a zero-mode, and we numerically find that these solutions are true instantons with a single unstable mode as expected for a first order saddle point. Finally, we use the MF-RPI to accurately calculate rate constants for adiabatic and nonadiabatic model systems with the coupling strength varying over three orders of magnitude.We present the open-source VOTCA-XTP software for the calculation of the excited-state electronic structure of molecules using many-body Green's function theory in the GW approximation with the Bethe-Salpeter equation (BSE). This work provides a summary of the underlying theory and discusses the details of its implementation based on Gaussian orbitals, including resolution-of-identity techniques and different approaches to the frequency integration of the self-energy or acceleration by offloading compute-intensive matrix operations using graphics processing units in a hybrid OpenMP/Cuda scheme. A distinctive feature of VOTCA-XTP is the capability to couple the calculation of electronic excitations to a classical polarizable environment on an atomistic level in a coupled quantum- and molecular-mechanics (QM/MM) scheme, where a complex morphology can be imported from Molecular Dynamics simulations. The capabilities and limitations of the GW-BSE implementation are illustrated with two examples. First, we study the dependence of optically active electron-hole excitations in a series of diketopyrrolopyrrole-based oligomers on molecular-architecture modifications and the number of repeat units. Second, we use the GW-BSE/MM setup to investigate the effect of polarization on localized and intermolecular charge-transfer excited states in morphologies of low-donor content rubrene-fullerene mixtures. These showcases demonstrate that our implementation currently allows us to treat systems with up to 2500 basis functions on regular shared-memory workstations, providing accurate descriptions of quasiparticle and coupled electron-hole excited states of various characters on an equal footing.In a previous paper [M. Dittner and B. Hartke, J. Chem. Theory Comput. 14, 3547 (2018)], we introduced a preliminary version of our GOCAT (globally optimal catalyst) concept in which electrostatic catalysts are designed for arbitrary reactions by global optimization of distributed point charges that surround the reaction. In this first version, a pre-defined reaction path was kept fixed. This unrealistic assumption allowed for only small catalytic effects. In the present work, we extend our GOCAT framework by a sophisticated and robust on-the-fly reaction path optimization, plus further concomitant algorithm adaptions. This allows smaller and larger excursions from a pre-defined reaction path under the influence of the GOCAT point-charge surrounding, all the way to drastic mechanistic changes. https://www.selleckchem.com/products/tak-715.html In contrast to the restricted first GOCAT version, this new version is able to address real-life catalysis. We demonstrate this by applying it to the electrostatic catalysis of a prototypical Diels-Alder reaction. Without using any prior information, this procedure re-discovers theoretically and experimentally established features of electrostatic catalysis of this very reaction, including a field-dependent transition from the synchronous, concerted textbook mechanism to a zwitterionic two-step mechanism, and diastereomeric discrimination by suitable electric field components.Analytic energy gradients with respect to nuclear coordinates for an exact exchange-only (EXX) Kohn-Sham method are presented. In the underlying EXX method, the exact exchange potential is obtained as the electrostatic potential of an exchange charge density, which is determined via the optimized effective potential method. Parts of the presented calculation of analytic EXX energy gradients can be reused for analytic energy gradients in self-consistent Kohn-Sham methods treating correlation via the adiabatic-connection fluctuation-dissipation theorem, e.g., methods relying on the random phase approximation. A version of the analytic EXX energy gradients that uses density-fitting is shown to be highly efficient. The accuracy of the analytic energy gradients is tested by comparison with numerically calculated gradients.For a standard model of patchy colloidal fluids with patch number M = 2, where chain formation (polymerization) occurs, we show that Wertheim theory predicts critical behavior at vanishing density and temperature. The analysis is based on determining lines in the phase diagram of maximal correlation length and compressibility. Simulation studies identify the latter line and confirm our prediction of Fisher-Widom crossover, i.e., the asymptotic decay of the pair correlation function changes from monotonic to damped oscillatory as the density is increased. For M > 2, it is known that phase separation occurs with a true critical point. Our results support the notion that a "disappearing" critical point occurs in the limit M = 2 and we uncover its remnants.BACKGROUND The aim of this pilot study was to evaluate the effects of Pycnogenol® and CA (Centellicum®) on penile fibrosis and on associated signs and symptoms. METHODS A group of 82 subjects with penile nodules and plaques was included in this registry study and followed up for 3 months; 32 were managed with standard management (SM) only. Twenty-four were managed with CA (Centellicum® 3 capsules/day 675 mg/day) in association with SM, and 26 subjects were managed with Pycnogenol® (150 mg/day) + CA (Centellicum® at the same dosage as in group 2) and SM. RESULTS Subjects in the 3 groups were comparable, including the distribution of plaques. The occurrence of any previous catheterizations was also comparable. Safety and tolerability were optimal, no subjects had to stop supplementation. The percentage of subjects with improved symptoms evaluated with a Visual Analogue Scale line was significantly higher with both supplements in comparison with SM (P less then 0.05). The combined management with Pycnogenol® and Centellicum® was superior to the other 2 managements (P less then 0.05). Erectile function assessed by the Index of Erectile Fuction questionnaire (IIEF) was significantly higher with the combination Pycnogenol®+Centellicum (P less then 0.05). The number of plaques and microplaques, the average total sectional area of the plaques in each subject and the grey scale median were all better improved with the combination. Both supplementations were superior to SM at 12 weeks (P less then 0.05). Oxidative stress resulted significantly better (P less then 0.05) with the combination. All blood tests were normal at inclusion and at 12 weeks. The minimal, penile curvature at baseline was reduced in both the supplement groups at 12 weeks more than in the SM group (P less then 0.05). CONCLUSIONS In conclusion Centellicum and Pycnogenol® appear to improve penile fibrosis reducing the keloidal aspects of penile plaques.BACKGROUND Pelvic adhesions can form secondary to inflammation, endometriosis, or surgical trauma. Strategies to reduce pelvic adhesion formation include placing barrier agents such as oxidised regenerated cellulose, polytetrafluoroethylene, and fibrin or collagen sheets between pelvic structures. OBJECTIVES To evaluate the effects of barrier agents used during pelvic surgery on rates of pain, live birth, and postoperative adhesions in women of reproductive age. SEARCH METHODS We searched the following databases in August 2019 the Cochrane Gynaecology and Fertility (CGF) Specialised Register of Controlled Trials, MEDLINE, Embase, the Cumulative Index to Nursing and Allied Health Literature (CINAHL), PsycINFO, the Cochrane Central Register of Controlled Trials (CENTRAL), Epistemonikos, and trial registries. We searched reference lists of relevant papers, conference proceedings, and grey literature sources. We contacted pharmaceutical companies for information and handsearched relevant journals and conference a, and publication bias could not be ruled out. Copyright © 2020 The Cochrane Collaboration. Published by John Wiley & Sons, Ltd.INTRODUCTION  Spontaneous pneumothorax occurs rarely during pregnancy with less than 100 cases reported in the English literature. There is no strong evidence concerning the treatment of spontaneous pneumothorax during pregnancy and labor. The aim of this study is to systematically review all the reported cases and to suggest recommendations for its diagnosis and treatment. METHODS  A PubMed research was conducted. The following data were collected maternal age, gestation age (weeks), presence of underlying lung pathology, initial management, definitive management, obstetric outcome, and the complications for the mother and the fetus. RESULTS  Eighty-seven cases were identified. The mean maternal age was 27 years (standard deviation [SD] ± 6). The mean gestational age was 25 weeks (SD ± 11.4). In 37.9% of cases, there was no underlying lung disease. In the majority of cases (67.4%), the initial treatment was the placement of a chest tube. In 48% of cases, the pneumothorax was resolved with conservative treatment.
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