نتایج جستجو برای: basis sets

تعداد نتایج: 580374  

Journal: :Fuzzy Sets and Systems 2002
Nehad N. Morsi Aly A. Fahmy

We consider a multiple-rule, generalized modus ponens inference scheme, with an interpretation based on compositional rule of inference (CRI) and a residuated implication. We show that such a system is equivalent, as far as CRI is concerned, to a system that satis5es the “basic requirement for fuzzy reasoning”, proposed by Turksen and Tian (Fuzzy Sets and Systems 58 (1993) 3–40). We establish a...

Journal: :Fuzzy Sets and Systems 2011
Zsófia Lendek Jimmy Lauber Thierry-Marie Guerra Robert Babuska Bart De Schutter

The description of the error dynamics (30) in our paper [1] contains an omission that leads to some bounds used in the conditions of Theorem 8 and Corollary 2 in the paper to be incorrectly defined. In what follows, the correct error dynamics and the corresponding conditions are given. Instead of (30) in [1], the error dynamics are actually given by ė = m ∑ i=1 wi(z)[(Ai − LiC +MiAδi)e +Mi(Āδix̂...

Journal: :physical chemistry and electrochemistry 0

the degree of aromaticity of mono-substituted derivatives of benzene has beeninvestigated using a new index based on electric field gradient index, by using two mechanicalquantum methods with gaussian 03. two different basis sets have applied to study and theresults compared. this strategy has demonstrated that, due to violation of symmetry in have pisystems,how the degree of aromaticity can ha...

Journal: :Mathematical and Computer Modelling 2007
A. Thavaneswaran Kulathava Ranee Thiagarajah S. S. Appadoo

Recently, Carlsson and Fuller [C. Carlsson, R. Fuller, On possibilistic mean value and variance of fuzzy numbers, Fuzzy Sets and Systems 122 (2001) 315–326] have introduced possibilistic mean, variance and covariance of fuzzy numbers and Fuller and Majlender [R. Fuller, P. Majlender, On weighted possibilistic mean and variance of fuzzy numbers, Fuzzy Sets and Systems 136 (2003) 363–374] have in...

Journal: :Fuzzy Sets and Systems 2014
Masayuki Takahashi Toshiaki Murofushi Shin Asahina

This paper is a brief summary of “M.Takahashi, T.Murofushi, S.Asahina, A new necessary and sufficient condition for the Egoroff theorem in non-additive measure theory, Fuzzy Sets and Systems, to appear.” This paper states that a newly defined condition, called condition (M), is a necessary and sufficient condition for the Egoroff theorem in non-additive measure theory. The existing necessary an...

Journal: :The Journal of chemical physics 2008
J Grant Hill James A Platts

Auxiliary basis sets for density fitting second-order Moller-Plesset perturbation theory (DF-MP2) have been optimized for use with the triple-zeta nonrelativistic all-electron correlation consistent orbital basis sets, cc-pVTZ-NR and aug-cc-pVTZ-NR, for the 3d elements Sc-Zn. The relative error in using these auxiliary basis sets is found to be around four orders of magnitude smaller than that ...

2008
ALEX IOSEVICH PHILIPPE JAMING

The aim of this paper is to prove that if a planar set A has a difference set ∆(A) satisfying ∆(A) ⊂ Z + s for suitable s than A has at most 3 elements. This result is motivated by the conjecture that the disk has not more than 3 orthogonal exponentials. Further, we prove that if A is a set of exponentials mutually orthogonal with respect to any symmetric convex set K in the plane with a smooth...

Journal: :The Journal of chemical physics 2015
Tuomas P Rossi Susi Lehtola Arto Sakko Martti J Puska Risto M Nieminen

We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theory. The method is demonstrated for copper, silver, and gold nanoparticles that are of experimental interest but computationally demanding due to the semi-core d-electrons that affect their plasmonic response. The basi...

Journal: :The Journal of chemical physics 2010
Dmitrij Rappoport Filipp Furche

With recent advances in electronic structure methods, first-principles calculations of electronic response properties, such as linear and nonlinear polarizabilities, have become possible for molecules with more than 100 atoms. Basis set incompleteness is typically the main source of error in such calculations since traditional diffuse augmented basis sets are too costly to use or suffer from ne...

Journal: :Journal of chemical theory and computation 2009
Ryan P Steele Robert A DiStasio Martin Head-Gordon

Basis set pairings for dual-basis calculations are presented for the aug-cc-pVXZ (X = D, T, Q) series of basis sets. Fidelity with single-basis results is assessed at the second-order Møller-Plesset perturbation theory (MP2) level within the resolution-of-the-identity (RI) approximation, using the S22 set of noncovalent interactions and a series of electron affinities from the G3 set. Root-mean...

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