標(biāo)題: Titlebook: Methods of Electronic Structure Theory; Henry F. Schaefer Book 1977 Springer Science+Business Media New York 1977 Atom.Configuration Inter [打印本頁] 作者: DEIGN 時間: 2025-3-21 16:13
書目名稱Methods of Electronic Structure Theory影響因子(影響力)
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書目名稱Methods of Electronic Structure Theory網(wǎng)絡(luò)公開度學(xué)科排名
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書目名稱Methods of Electronic Structure Theory讀者反饋
書目名稱Methods of Electronic Structure Theory讀者反饋學(xué)科排名
作者: Obstruction 時間: 2025-3-21 21:55 作者: 蔑視 時間: 2025-3-22 02:02
Arthur A. Frost that new members can join and other members can leave an ensemble during its execution. The members of an ensemble interact through message exchange. They are modelled as instances of certain role types which can be adopted by components of an underlying component system. We propose a dynamic logic作者: 印第安人 時間: 2025-3-22 05:39 作者: 拍翅 時間: 2025-3-22 09:33 作者: FID 時間: 2025-3-22 13:50 作者: aristocracy 時間: 2025-3-22 18:03 作者: disrupt 時間: 2025-3-23 01:16 作者: Mets552 時間: 2025-3-23 02:58 作者: 注視 時間: 2025-3-23 05:31 作者: heckle 時間: 2025-3-23 11:46 作者: 胰臟 時間: 2025-3-23 14:40 作者: 對待 時間: 2025-3-23 20:29
Gaussian Basis Sets for Molecular Calculations,ithout exception the molecular electronic wave functions will be expanded in some convenient, but physically motivated, set of one-electron functions. Since the computational effort strongly depends on the number of expansion functions (see, e.g., the following chapters), the set of functions must b作者: Euthyroid 時間: 2025-3-24 01:23 作者: 初次登臺 時間: 2025-3-24 04:36 作者: 傳授知識 時間: 2025-3-24 07:22
,The Self-Consistent Field Equations for Generalized Valence Bond and Open-Shell Hartree—Fock Wave Folves two electrons (one with each spin) in each orbital Φ. with the total wave function antisymmetrized in order to satisfy the Pauli principle . Here . is the antisymmetrizer or determinant operator* and α and β are the usual spin functions. In Eq. (1) as elsewhere, we arrange products of spatial 作者: Delectable 時間: 2025-3-24 13:41 作者: Gourmet 時間: 2025-3-24 16:27 作者: 最初 時間: 2025-3-24 21:27
The Direct Configuration Interaction Method from Molecular Integrals,f the configuration interaction (CI) method. This method is probably one of the most encouraging for general studies of molecular systems in their ground and excited states, and also for studies of energy surfaces for chemical reactions.作者: Cocker 時間: 2025-3-25 00:02
A New Method for Determining Configuration Interaction Wave Functions for the Electronic States of d configuration interaction (CI), uses expansion techniques for correcting the SCF wave function .., . The correction functions, or configurations, .. are usually linear combinations of Slater determinants.作者: Exposure 時間: 2025-3-25 04:56
The Equations of Motion Method: An Approach to the Dynamical Properties of Atoms and Molecules,nge of spectroscopic experiments one is primarily concerned with just dynamical properties. These dynamical properties include excitation energies and oscillator strengths in optical spectroscopy, the dynamic or frequency-dependent polarizability in light scattering studies, photoionization cross se作者: calumniate 時間: 2025-3-25 08:17 作者: 四溢 時間: 2025-3-25 14:47 作者: 輕浮女 時間: 2025-3-25 15:59 作者: Noisome 時間: 2025-3-25 22:03
A New Method for Determining Configuration Interaction Wave Functions for the Electronic States of d configuration interaction (CI), uses expansion techniques for correcting the SCF wave function .., . The correction functions, or configurations, .. are usually linear combinations of Slater determinants.作者: 提名 時間: 2025-3-26 03:18 作者: Melanocytes 時間: 2025-3-26 06:53 作者: 凹槽 時間: 2025-3-26 09:04
,: A General Computer Program for Ab Initio Calculations,The .. system of computer programs was written to make quantitative wave mechanical descriptions of molecules. These programs employ a Gaussian basis set to compute determinantal electronic wave functions and corresponding derived properties. The computations are made in an . style which includes all electrons and computes all integrals.作者: Arctic 時間: 2025-3-26 13:23
Configuration Expansion by Means of Pseudonatural Orbitals,The configuration interaction (CI) method as a general approach to solving the many-electron Schr?dinger equation to—in principle—any desired accuracy, has been described in this volume by Shavitt. We refer to that chapter for all basic concepts of the CI method and an outline of its merits and its computational problems.作者: biosphere 時間: 2025-3-26 19:39 作者: 無所不知 時間: 2025-3-26 22:18
pproximate solutions of Schr?dinger‘s equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin- guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required m作者: Constrain 時間: 2025-3-27 02:07
Book 1977 solutions of Schr?dinger‘s equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin- guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular i作者: fiscal 時間: 2025-3-27 06:45 作者: 動機(jī) 時間: 2025-3-27 10:26 作者: recession 時間: 2025-3-27 15:08
Pair Correlation Theories,ell-known characterization of an atomic state by its configuration,. e.g., for the carbon ground state 1s.2s.2p., without specifying the m. and m. values. (For a general discussion of closed- and open-shell states in the framework of rigorous quantum mechanics, see Refs. 2 and 3.)作者: agitate 時間: 2025-3-27 18:19
The Multiconfiguration Self-Consistent Field Method,“suffiiciently” accurate for most of the interesting properties of a chemical system. Second, the successful implementation of the single configuration SCF method was diffiicult and the implementation of the more complex MCSCF framework proved to be significantly more arduous.作者: AMPLE 時間: 2025-3-27 23:05
The Equations of Motion Method: An Approach to the Dynamical Properties of Atoms and Molecules,on energies and transitions densities, respectively. One could also attempt to solve the time-dependent Schr?dinger equation directly, e.g., in the time-dependent Hartree—Fock approximation. The approach to these dynamical properties of atoms and molecules which we will discuss is based on the equat作者: 通便 時間: 2025-3-28 03:23 作者: 油膏 時間: 2025-3-28 09:04 作者: Lumbar-Stenosis 時間: 2025-3-28 11:11
ution is tightly bound to the base institution, sharing signatures and languages. Also, because the models are obtained from the base institution’s models, the satisfaction relation is defined in terms of the base satisfaction relation..In this paper it is shown that the construction of these instit作者: 量被毀壞 時間: 2025-3-28 15:32
Thom. H. Dunning Jr.,P. Jeffrey Hay . semantics. Then, inspired in the . defined for graph transformation, we axiomatically present a loose semantics for this class of transformation systems, exploring their compositional properties. In addition, we see how this approach may be applied to a number of formalisms.作者: aggravate 時間: 2025-3-28 19:48 作者: Precursor 時間: 2025-3-29 01:35
Arnold C. Wahl,G. Dasemble design and implementation we propose ensemble realisations. An ensemble realisation takes a local view by giving a constructive specification for each single role type in terms of a process algebraic expression. Correctness of an ensemble realisation is defined semantically: its generated ense作者: 美學(xué) 時間: 2025-3-29 04:42 作者: 可憎 時間: 2025-3-29 10:47
Werner Kutzelniggemble design and implementation we propose ensemble realisations. An ensemble realisation takes a local view by giving a constructive specification for each single role type in terms of a process algebraic expression. Correctness of an ensemble realisation is defined semantically: its generated ense作者: conifer 時間: 2025-3-29 12:21
Isaiah Shavittemble design and implementation we propose ensemble realisations. An ensemble realisation takes a local view by giving a constructive specification for each single role type in terms of a process algebraic expression. Correctness of an ensemble realisation is defined semantically: its generated ense作者: 上下倒置 時間: 2025-3-29 16:29
Bj?rn O. Roos,Per E. M. Siegbahng problems in UCs, we applied our approach on a set of real UC descriptions obtained from a software developer company and measured the results using a well-known metric. The final results demonstrate that this approach can reveal real problems that could otherwise go undetected and, thus, help impr作者: 悄悄移動 時間: 2025-3-29 21:48
R. F. Hausman Jr.,C. F. Benderervices. This provides us a refined view of the execution of ARNs based upon which a specialized variant of linear temporal logic can be used to express, and even to verify through standard model-checking techniques, properties concerning the behaviour of ARNs that are more complex than those consid
