Described below are two methods for preparing input files with basis sets and ECPs which are not currently built in. ... Put basis sets and ECPs in directories (called here def2_svp_BAS and def2_ecp_ECP but you can call them whatever you want) and copy them to the Firefly directory. ... Both methods can also be used for preparing gamess (us) files - the check runs may not terminate properly due to certain keywords, but a useable file called 'input' is normally generated. ...

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• PC Gamess/Firefly Stuff by Marek Checinski
• PC GAMESS/Firefly DOCUMENTATION - SPHERICAL BASIS FUNCTIONS

... Другие названия журнала: Biochimica Et Biophysica Acta-Molecular Basis of Disease . ... Meshalkina Ludmilla E. , Drutsa Valeriy L. , Koroleva Olga N. , Solovjeva Olga N. , Kochetov German A. в журнале Biochimica et Biophysica Acta - Molecular Basis of Disease , издательство Elsevier BV (Netherlands) , том 1832, ? ... в журнале Biochimica et Biophysica Acta - Molecular Basis of Disease , издательство Elsevier BV (Netherlands) , том 1792, ? ...

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• Ceramic pigments on apatite basis - патент | ИСТИНА - Интеллектуальная Система

... Buhmann M.D. - Radial Basis Functions : Theory and Implementations . ... Название: Radial Basis Functions : Theory and Implementations . ... Radial basis functions are modern, powerful tools which are being used more widely as the limitations of other methods become apparent. Martin Buhmann provides a complete analysis of radial basic functions from the theoretical and practical implementation viewpoints. ... Электронная библиотека попечительского совета мехмата МГУ , 2004-2016 . ...

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• Поиск книг, содержащих Базис упорядоченный (ordered basis) :: Электронная
• Поиск книг, содержащих Теорема Клини о базисе (Kleene basis theorem) ::
• Поиск книг, содержащих Канонический базис (canonical basis) :: Электронная

... Ab initio RHF and MP2 force fields were calculated for chloramide with the use of the 6-31G*, 6-31G**, and 6-311G** basis sets. The obtained ab initio force fields were scaled by fitting to the available experimental vibrational frequencies for the H2NCl, H2N37Cl, and HDNCl species. ... The difference between the scaled MP2 and RHF force fields is minimal, although the ab initio data themselves are improved by the inclusion of electron correlation. ...

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• Scientific basis of technology of fine crystalline quartz and corundum.
• Moscow University Chemistry Bulletin Vol. 50, No. 5, P. 363 (2009)
• Moscow University Chemistry Bulletin Vol. 49, No. 2, P. 96 (2008)

Laikov, D. N. Intrinsic minimal atomic basis representation of molecular electronic wavefunctions. International Journal of Quantum Chemistry, n/a. doi: 10.1002/qua.22767 . ... The resulting effective minimal atomic basis is intrinsic to the molecular problem and does not need a free-atoms input. ... Ключевые слова: Model Hamiltonian; minimal atomic basis; transferable integrals; localized orthogonalization; parametrized electronic structure ...

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О лаборатории . ... Лаборатория теоретической биофизики . ... The manual to FireFly program clearly explain why and how to use spherical or cartesian functions when working with different basis sets. ... continue reading..... ab initio basis sets cp2k education Firefly FRAP GAMESS gromacs MDAnalysis membrane mmb nano OPLS pymol python scipy sparse matrix toolset topology познавательно учебные материалы . OPLS-AA patch for different types of molecules . ... 2014 ERG Research Group . ...

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• Using spherical functions (from A.Granovsky manual) ERG Research Group:
• Quantum chemistry information page ERG Research Group: Лаборатория

Construction of the basis functions for computing by the method of physical-factor splitting in a finite-size domain" . Bryzgalov A.A., Karmanov F.I. A method is proposed for the construction of the basis functions in problems with bounded potentials. ... The case of a coordinate-bounded domain is considered. ... Keywords: variational method, method of physical-factor splitting, basis functions, Schroedinger equation, 2D quantum ring . PostScript (in Russian) (20.5MB) . ...

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• "Parallel computations for the simulation of seismic waves on the basis of the
• "Synthesis of waveguide systems on the basis of photonic crystals"
• "Numerical integration of ordinary differential equations on the basis of local

... Structural basis for regulation of stability and activity in glyceraldehyde-3-phosphate dehydrogenases. Differential scanning calorimetry and molecular dynamics. ... Tissue specific isoforms of human glyceraldehyde-3-phosphate dehydrogenase, somatic (GAPD) and sperm-specific (GAPDS), have been reported to display different levels of both stability and catalytic activity. Here we apply MD simulations to investigate molecular basis of this phenomenon. ...

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• Structural basis for the NAD binding cooperativity and catalytic

... Basis of Differential Invariants for Several Concrete Groups and Its Applications . ... For Navier-Stokes equations, describing three-dimensional motions of viscous fluid, basis consists of one finite and 12 first-order differential invariants. ... An application of the basis of differential invariants allows one to give a group treatment of known solution of above-mentioned models as well as to obtain a new one. ...

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... INTRATE(settlement,maturity,investment,redemption[,basis]) . INTRATE calculates and returns the interest rate of a fully vested security. @settlement is the settlement date of the security. @maturity is the maturity date of the security. @investment is the prize of the security paid at @settlement date and @redemption is the amount to be received at @maturity date. @basis is the type of day counting system you want to use: . 0 US 30/360 . 1 actual days/actual days . 2 actual days/360 . ...

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• ACCRINTM
• PRICEDISC
• PRICEMAT

... The current stage of public service reform requires the creation of an integrated management system of public service. But first it is necessary to determine its theoretical basis, possibly using the existing models of bureaucracy. ... Thus there is a need to find other theoretical approaches to formation of civil service management system. ... Civil service reform, theoretical basis, model of bureaucracy, civil service management. ... Public Administrarion". ...

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Азулен: (файл .smi) (файл .mol) (файл .mop) (файл .out) (файл .pdb) . Нафталин: (файл .smi) (файл .mol) (файл .mop) (файл .out) (файл .pdb) $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF RUNTYP=OPTIMIZE $END $BASIS GBASIS=N31 NGAUSS=6 $end $system mwords=2 $end $DATA . Азулен: (файл .inp) . Нафталин: (файл .inp) nap_opt.log . Азулен: (файл .log) . ... Азулен: . Хартри-Фок: (файл .inp) (файл .log) . теория функционала плотности: (файл .inp) (файл .log) . Нафталин: . ...

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• Abinitio
• Task3,Term6
• Айдарханов Руслан ФББ - Abinitio вычисления для нафталина и азулена

... On the basis of experimental measurements of off-axis human eye aberrations isoplanatic angle for several subjects was calculated. ... These models were used for investigation of isoplanatic patch widening methods. ... It was shown that this method is quite effective and can be used for widening the field-of-view of ophthalmologic devices equipped with adaptive optics. Investigation of isoplanatic patch widening method using adaptive optics system with several correctors is performed. ...

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• http://ofvp.phys.msu.ru/en/science_education/diploma/annot/2007/Zjabko_Parashuk_en.pdf
• http://ofvp.phys.msu.ru/en/science_education/diploma/annot/2011/Kudryavtsev_Bruevich_en.pdf
• http://ofvp.phys.msu.ru/en/science_education/diploma/annot/2006/Bessonov_Zheltikov_en.pdf

... About the project . ... Biological information . As part of the project areas we will develop the scientific basis for the creation of infrastructure solutions and knowledge-based platforms for a comprehensive biodiversity study in Russia on the basis of genomic and storage technologies, analysis and exchange of data different types. ... Solution of problems set out in the project area will have the long-term effect in the various fields of science and engineering disciplines in the social sphere. ...

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• Main grant | depozitariy

... Vestnik Moskovskogo Universiteta. Seriya 1. Matematika. Mekhanika. ...

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• Vestnik Moskovskogo Universiteta. Seriya 1. Matematika. Mekhanika

... 24-25 22.06.01 : 2002 http://www.rfbr.ru 2002 () . ... AIChE Annual Meeting 2001 Fundamental Phenomena and Applications Involving Near-Critical and Supercritical Fluids 4 - 9 November, 2001 Reno Hilton, Reno, Nevada http ://www.aiche.org/annual/ 4th Conference on Molecular Order and Mobility in Polymer Systems 3 - 7 June , 2002 St. Petersburg, Russia Microsymposium on Sensitive Polymers and Smart Gels 7th Pacific Polymer Conference 3 - 7 December, 2001 Oaxaca, Mexico ...

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• P.N.S.P.M. Lab. - Projects
• NATO Scientific Environmental Affairs

e-mail: alery_bondarev@mail.ru) , , , modern environmental sociology, the theoretical basis environmental sociology, historical roots environmental sociology . In the article the subject field and history of environmental sociology are examined. ... At this stage there is evident necessity to develop some complementary conceptions, in agreement with particular levels of environmental analysis. ... The construction of adequate unifying theories for each level of analysis is only in prospect. ...

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• http://www.socio.msu.ru/vestnik/archive/2010/4/07.pdf
• http://www.socio.msu.ru/vestnik/archive/2010/3/06.pdf
• http://www.socio.msu.ru/vestnik/archive/2010/3/09.pdf

. Computing Services . University of Edinburgh . JCMB . King's Buildings . Edinburgh EH9 3JZ .

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• Creating a distribution list
• The /tmp directory
• The case statement

. Invited Paper AIAA-94-2281, 1994. Jacques Lewalle, jlewalle@syr.edu

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• Interpretation
• Undergraduate Teaching
• Welcome to Nikki's Diner

E-mail: lmis@miem.edu.ru The design an multipole electronic lens on the basis of the ring structure using resonant sections of slow wave systems is offered. The possibility of creation on this basis the microwave low noise amplifier of the providing long interaction of an electronic bunch with transversal-lengthy electromagnetic field and continuous selection of energy is shown. ... 2005. 1965. 1990. ... 2007.. 32-36. ... 1966. ...

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• http://nuclphys.sinp.msu.ru/mirrors/1997_1.pdf
• http://nuclphys.sinp.msu.ru/mirrors/1999_12b.pdf
• http://nuclphys.sinp.msu.ru/mirrors/2000_8b.pdf