Fast direct large-scale MCSCF code for Segmented and General Contraction Basis Sets Alexander A. Granovsky Laboratory of Chemical Cybernetics, M.V. Lomonosov Moscow State University, Moscow, Russia September 14, 2005 Large-scale MCSCF Main steps of MCSCF iteration ( unfolded two step type) Integral transformation CI problem DM1 DM2 calculation ... Alternative approach: (pq|) ... Reminiscence: Fock Matrix F2(D) = J(D) - K(D) J = (|) ...

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... Ab initio calculations on several low lying excited electronic states of the OsO4 molecule and the isoelectronic IrO4+ are performed within the quasirelativistic effective core potential approach. ... The corresponding transition energy in OsO4 is estimated to be 34575 cm-1; this value is in excellent agreement with the experimentally observed energy 35000 cm-1 The spin-orbit splitting for all the states mentioned above are found to be rather small. Coordination Chemistry Laboratory ...

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• Moscow University Chemistry Bulletin Vol. 49, No. 4, P. 251 (2008)
• Determination of Reaction Rate Constants in Micelles. A Comparison of the
• Moscow University Chemistry Bulletin Vol. 53, No. 6, P. 405 (2012)

Brain Research Group >> Research >> Change-point analysis ... << previous next >> . ... Unless in many other approaches to the analysis of different signal coupling, the information entering the analysis of synchronization in our approach is explicitly represented in the form of elementary, instantaneous events (the change-points). ... Hence the use of correlation/coherency estimates in parallel with change-point analysis seems to be quite rational. ...

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• Analysis of change-point synchronization in multi-channel EEG
• Change-points at different levels of the hierarchy of EEG segmental...
• Nonparametric approaches to the description of EEG piecewise stationary

Next: One example Up: No Title Previous: No Title . Wavelets are versatile tools of harmonic analysis. Because of their many uses, the word `wavelet' comes with different connotations (and different promises) to users in different fields. ... To pursue the analogy, one may wish to select from the data some contact surfaces with specific finish tolerances. the amount of information is then reduced by selection and/or by statistical means. ...

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• Commentary
• Different Fortran standards
• Image: Coast is pretty different here -- from beaches to unclimbable rocks.

... THE PARALLELIZATION OF COMPUTATIONAL ALGORITHMS IN LARGE PHYSICS PROBLEMS ON MULTIPROCESSOR COMPUTER SYSTEM CONTAINING THOUSAND AND MORE OF PROCESSOR ELEMENTS REQUIRES SPECIAL TOOLS. ... THE GENETIC ALGORITHM CAN BE CHARACTERIZED BY THE FOLLOWING PARAMETERS: - coding strategy, - population size, - initialisation strategy, - selection technique, - crossover mechanism, - mutation mechanism, - strategy for offspring inclusion. ... The results are presented on the following figure. ...

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• http://acat02.sinp.msu.ru/poster-sessions.html

. There are several different shells available for Unix; the most popular are described here. You can use any one of these shells if they are available on your system. And you can switch between the different shells once you have found out if they are available. Bourne shell (sh) . C shell (csh) . TC shell (tcsh) . Korn shell (ksh) . Bourne Again SHell (bash) .

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• Using a different printer
• Example of using a different printer
• Different types of file

... Research objects and scientific purposes . Space scientific program includes development and launch of two supersmall spacecrafts "Universitetskiy" and "Kompas-2" intended for monitoring of radiation conditions near the Earth. ... All the studies conducted in the near-Earth space are characterised by strong radiation fields. ... The circular polar orbits, which cover all the near-Earth space, are the most favorable for comprehensive studies of the radiation conditions near the Earth. ...

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... There are different techniques available that may be used to achieve an effect of focusing of acoustic energy. ... Although such type of array is known, there are comparatively little available experimental data concerning the radiation of finite amplitude wave by it. The aim of the paper is to present results of examination, both experimental and numerical, of the pressure field of the arrays composed of axisymmetric areas of different structure radiating the finite amplitude wave. ...

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• Abstract (Invited)

Russian Journal of Coordination Chemistry, Vol. ... The Molecular Mechanic Approach to Coordination Compounds: Force Field Based on the Gillespie-Kepert Model . ... Abstract - The set of parameters for calculating the geometry of coordination compounds is suggested on the basis of the molecular mechanic approach complemented by the Gillespie-Kepert model. ...

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• Molecular mechanics study of the mixed-ligand lanthanide complexes using
• Study of amino- and pyridyl-containing zinc(II) and cadmium(II) complexes by

... Glossary of the laboratory-chair . ... Laboratory-chair of modelling the natural references of time . ... Substitutional motion . ... Extremal principle of substitutional motion . ... Systems' entropy time . ... Generating flows as the World objects' variability sources. Natural references of the "course" of time, or formation. ... Proof of an analogue of Gibbs' theorem (on the equivalence between the entropy extremal principle and the minimal substitutional time principle) for multilevel systems. ...

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• Rational Fertilization of Fish Ponds Populated by Different Species
• Russian Interdisciplinary Temporology Seminar
• Laboratory-Division Quantum Electrodynamics of Self-Organizing Systems and

... Further processing Only 3N events of «good» runs of previous analysis are selected: 3N triggered events exist in every run Better accordance with MC for rates 150kHz (see elog 548 by Colas) GC triggered events excluded AaFit: -6.5 (Vladimir's presentation explains reason) Zenith angle 20° (in order to look only at events with vertical tracks) After 2008 2009 2010 all fi year year year ltres: -- 0.83107 -- 0.77107 -- 1.04107 - No evidence of possible anisotropy either. ...

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• http://antares.sinp.msu.ru/seminar/Kulikovskiy.pdf
• http://antares.sinp.msu.ru/docs/Anisotropy_2011Bamberg.pdf
• http://antares.sinp.msu.ru/docs/Shirokov%20-%20The%20first%20results%20of%20MSU%20groups%20in%20ANTARES%20project.pdf

... The pivotal role of the beta 7 strand in the intersubunit contacts of different human small heat shock proteins. ... It is concluded that the beta 7 strand participates in the intersubunit interaction of four human small heat shock proteins (alpha B-crystallin, HspB1, HspB6, HspB8) having different structure of beta2 strand of alpha-crystallin domain and different length and composition of variable N- and C-terminal tails. ...

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• [Different domain organization of two main conformational states of
• Different neuronal Na(+)/K(+)-ATPase isoforms are involved in diverse signaling
• Chaperone-like activity of monomeric human 14-3-3zeta on different protein

... Algorithm & . Format requirements . ... SDPsite is a tool for identification of protein active and other functional sites, based on spatial clustering of SDPs (specificity-determining positions, described here ) with CPs (conserved positions). ... Mapping predictied positions onto structure and construction of the best cluster . ... The input data of the algorithm are a multiple protein alignment divided into specificity groups . ... is called statistical significance of the set of k* positions . ...

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• SDPlight
• SDPpred

... CENTRE FOR PHOTONUCLEAR EXPERIMENTS DATA . Online Services | Partners | ... Contacts | ... CDFE: Online Services . Inverse Geometry gives to one the possibility to obtain the data for different reactions with the same combination of incident particle and target nucleus, for example . ... in one request and for energy recalculated from LAB-system to SCI-system . ... If you have any questions, comments, and/or suggestions, please, contact . CDFE Head : Vladimir V. Varlamov . ...

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with Materials Atoms Nuclear Instruments and Methods in Physics Research B 256 (2007) 21­23 www.elsevier.com/locate/nimb Energy and charge distributions of fast nitrogen ions reflected from metal surface at grazing incidence N.V. Novikov a, Ya.A. Teplova a a,* , V.V. Bondurko b D.V. Scobeltsin Institute of Nuclear ... Moscow 119992, Russia b Moscow Engineering and Physics Institute, Moscow 115409, Russia Available online 12 January 2007 Abstract Energy and ...

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• http://danp.sinp.msu.ru/Tulinov_85/NIMB267(2009)2592-AFT.pdf
• http://danp.sinp.msu.ru/Articles_GSIB/nimb_Ar_clasterions_swansonandothers.pdf
• http://danp.sinp.msu.ru/LIIWM/Nimb230_05_443Mashkova.pdf

ft ra D DAYS on DIFFRACTION 2012 1 Theory of selfrefraction effect of intensive fo cused acoustical b eams V.A. Gusev Lomonosov's Moscow State University, Physical Faculty, Department of Acoustics, Russia, 119991, Moscow, Leninskie gori; e-mail: vgusev@bk.ru The theory of selfrefraction of nonlinear acoustical beams is developed based on some exact and approximate analytical equations and solutions. ... What is the main factor limiting the pressure in the focus -- diffraction or selfrefraction? ...

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• http://acoustics.phys.msu.su/teachers/gusev_files/diff2011.pdf
• http://acoustics.phys.msu.su/teachers/rudenko_files/98sweisarv.pdf
• http://acoustics.phys.msu.su/teachers/gusev_files/nano2.pdf

Oxana V. Dzhosan oxanad@mail.ru Scientific Data Visualization System for HighPerformance Computing MSU_VIZ Visualization system MSU_VIZ for Blue Gene /P Blue Gene /P MSU_VIZ Blue Gene /P front-end MSU_VIZ PC workstation Display MSU_VIZ 2D display - Data calculation - Video rendering - Video enhancement - Video compression - Video resizing - Display ... It is used for stereoscopic displays. ...

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• : Package ucar.multiarray
• Summary
• : Overview

... The latter are discussed and compared to the experimental values measured for different zeolites. c 2001 John Wiley & Sons, Inc. ... Within this method, the fitting parameters are the atomic MM values. ... 4 QUADRUPOLE COUPLING CONSTANTS C values. This difference could be explained taking into account that the experimental CQQ (2 H) and O­2 H bond values are measured at the averaged ground state value R0 as compared to the equilibrium value Re usually obtained via ab initio computations. ...

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• http://beams.chem.msu.ru/sotrudniki/larin/IJIM99.pdf
• http://beams.chem.msu.ru/doc/Dynamical_systems_Theory_and_applications.pdf
• http://beams.chem.msu.ru/sotrudniki/larin/PCCP1.pdf

... Loskutov Physical Faculty, Moscow State University, Vorob'evy gory, Moscow, 119992 Russia Received April 26, 2005 Abstract--The possibility of detecting pathologies in patients with various types of heart failure by analyzing the correlation dimension and embedding dimension of RR intervals in electrocardiograms is estimated. ... Here, we consider the relationship between the dimensions of the time series of ECG RR intervals and the complexity of cardiac rhythm. ... A typical ECG. ... ln r (6) ECG. ...

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• http://chaos.phys.msu.ru/loskutov/PDF/NDES2009_Proc.pdf
• http://chaos.phys.msu.ru/loskutov/PDF/JPA_DLA_2007.pdf
• http://chaos.phys.msu.ru/loskutov/PDF/TMPh_quadratic_cml.PDF

Cell Biology International 27 (2003) 293­294 Cell Biology International www.elsevier.com/locate/jnlabr/ycbir Short communication Microtubule dynamics in living cells : direct analysis in the internal cytoplasm Ivan A. Vorobjev a a,* , Irina B. Alieva a, Ilya S. Grigoriev b, Gary G. Borisy c Laboratory of Cell Motility, A.N. Belozersky Institute, Moscow State University, Moscow, Russia b Department of ... These data demonstrate that MT growth is impeded at the cell margin. ...

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• http://cellmotility.genebee.msu.ru/html/articles/jcs99.pdf
• http://cellmotility.genebee.msu.ru/html/articles/Alieva04.pdf
• http://cellmotility.genebee.msu.ru/html/articles/grigoriev97.pdf