Search of truncation of (N−1) electron basis containing full connected triple excitations in computing main and satellite ionization potentials via Fock‐space coupled cluster approach

A valence‐universal multireference coupled cluster (VUMRCC) theory, realized via the eigenvalue independent partitioning (EIP) route, has been implemented with full inclusion of triples excitations for computing and analyzing the entire main and several satellite peaks in the ionization potential spectra of several molecules. The EIP‐VUMRCC method, unlike the traditional VUMRCC theory, allows divergence‐free homing‐in to satellite roots which would otherwise have been plagued by intruders, and is thus numerically more robust to obtain more efficient and dependable computational schemes allowing more extensive use of the approach. The computed ionization potentials (IPs) as a result of truncation of the (N−1) electron basis manifold involving virtual functions such as 2h‐p and 3h‐2p by different energy thresholds varying from 5 to 15 a.u. with 1 a.u. intervals as well as thresholds such as 20, 25, and 30 a.u. have been carefully looked into. Cutoff at around 25 a.u. turns out to be an optimal threshold. Molecules such as C₂H₄ and C₂H₂ (X = D,T), and N₂ and CO (X = D,T,Q) with Dunning's cc‐pVXZ bases have been investigated to determine all main and 2h‐p shake‐up and 3h‐2p double shake‐up satellite IPs. We believe that the present work will pave the way to a wider application of the method by providing main and satellite IPs for some problematic N‐electron closed shell systems. © 2013 Wiley Periodicals, Inc.     

图胞映射的一种改进方法

通过引入新的概念，提出了图胞映射动力系统中瞬态胞的新的分类方法，基于新的分类方法研究了动力系统中不变流形的胞映射逼近问题；并结合计算机的计算速度与内存特点，建立了完成上述压缩分类的有效算法.通过对典型算例Henon映射的应用分析，证实了该方法的有效性.     

On the dimension of almost -dimensional spaces

Oversteegen and Tymchatyn proved that homeomorphism groups of positive dimensional Menger compacta are -dimensional by proving that almost -dimensional spaces are at most -dimensional. These homeomorphism groups are almost -dimensional and at least -dimensional by classical results of Brechner and Bestvina. In this note we prove that almost -dimensional spaces for are -dimensional. As a corollary we answer in the affirmative an old question of R. Duda by proving that every hereditarily locally connected, non-degenerate, separable, metric space is -dimensional.

     

2-阶邻域连通无爪图的Hamilton性

设Ｇ是无爪图．对ｘ∈Ｖ（Ｇ），若Ｇ［Ｎ（ｘ）］不连通，则存在ｙｉ∈Ｖ（Ｇ）－｛ｘ｝（ｉ－１，２），使｜Ｎ（ｙｉ）∩Ｋｉ（ｘ）｜≥２，且｜Ｎ（ｙｉ）∩Ｎ（Ｋｉ＋１（ｘ））｛ｘ｝｜≥２（ｉ模２），那么称无爪图Ｇ是强２－阶邻域连通的，其中Ｋ１（ｘ），Ｋ２（ｘ）分别表示Ｇ［Ｎ（ｘ）］的两个分支．本文证明了：连通且强２－阶邻域连通的无爪图是Ｈａｍｉｌｔｏｎ图．     

On <Emphasis Type="Italic">k</Emphasis>- critical 2<Emphasis Type="Italic">k</Emphasis>- connected graphs

A graph G is called an (n,k)-graph if κ(G-S)=n-|S| for any S ? V(G) with |S| ≤ k, where ?(G) denotes the connectivity of G. Mader conjectured that for k ≥ 3 the graph K_2k+2?(1-factor) is the unique (2k, k)-graph. Kriesell has settled two special cases for k = 3,4. We prove the conjecture for the general case k ≥ 5.     

Almost Connected Orders

One of the standard axioms for semiorders states that no three-point chain is incomparable to a fourth point. We refer to asymmetric relations satisfying this axiom as almost connected orders or ac-orders. It turns out that any relation lying between two weak orders, one of which covers the other for inclusion, is an ac-order (albeit of a special kind). Every ac-order is bracketed in a natural way by two weak orders, one the maximum in the set of weak orders included in the ac-order, and the other minimal, but not necessarily the minimum, in the set of weak orders that include the ac-order. The family of ac-orders on a finite set with at least five elements is not well graded (in the sense of Doignon and Falmagne, 1997). However, such a family is both upgradable and downgradable, as every nonempty ac-order contains a pair whose deletion defines an ac-order on the same set, and for every ac-order which is not a chain, there is a pair whose addition gives an ac-order.     

On locally convex hypersurfaces in Hadamard manifolds

Locally convex compact hypersurfaces immersed in a hollow simply connected Riemannian space of nonpositive sectional curvature are considered. They are proved to be convex hypersurfaces homeomorphic to the sphere. A similar result for immersed hypersurfaces with nonpositive definite second quadratic form of rank no smaller than one is obtained. Translated fromMatematicheskie Zametki, Vol. 67, No. 4, pp. 498–507, April, 2000.