標(biāo)題: Titlebook: Advanced Theories and Computational Approaches to the Electronic Structure of Molecules; Clifford E. Dykstra Book 1984 D. Reidel Publishin [打印本頁] 作者: ETHOS 時(shí)間: 2025-3-21 16:37
書目名稱Advanced Theories and Computational Approaches to the Electronic Structure of Molecules影響因子(影響力)
書目名稱Advanced Theories and Computational Approaches to the Electronic Structure of Molecules影響因子(影響力)學(xué)科排名
書目名稱Advanced Theories and Computational Approaches to the Electronic Structure of Molecules網(wǎng)絡(luò)公開度
書目名稱Advanced Theories and Computational Approaches to the Electronic Structure of Molecules網(wǎng)絡(luò)公開度學(xué)科排名
書目名稱Advanced Theories and Computational Approaches to the Electronic Structure of Molecules被引頻次
書目名稱Advanced Theories and Computational Approaches to the Electronic Structure of Molecules被引頻次學(xué)科排名
書目名稱Advanced Theories and Computational Approaches to the Electronic Structure of Molecules年度引用
書目名稱Advanced Theories and Computational Approaches to the Electronic Structure of Molecules年度引用學(xué)科排名
書目名稱Advanced Theories and Computational Approaches to the Electronic Structure of Molecules讀者反饋
書目名稱Advanced Theories and Computational Approaches to the Electronic Structure of Molecules讀者反饋學(xué)科排名
作者: 幻影 時(shí)間: 2025-3-21 21:24
https://doi.org/10.1007/0-306-47520-0on moments with respect to the number of reference configurations and internal orbitals is investigated. Finally, a brief survey of recent applications of this method for calculating potential energy functions and radiative lifetimes of electronically excited states is presented.作者: Perennial長期的 時(shí)間: 2025-3-22 04:03
https://doi.org/10.1007/0-306-47520-0been uniform: rather, different functions of the average computer have improved in performance by different degrees. In order to design optimally efficient computational methods, such changes in computer architecture and performance profile must be carefully analyzed.作者: 顛簸下上 時(shí)間: 2025-3-22 06:20
Book 1984he field but also to anyone else who has used quantum chemical results to guide their own investiga- tions. The progress in calculating the electronic structures of molecules has occurred through the truly ingenious theoretical and methodological developments that have made computationally tractable作者: analogous 時(shí)間: 2025-3-22 12:15
1389-2185 rking in the field but also to anyone else who has used quantum chemical results to guide their own investiga- tions. The progress in calculating the electronic structures of molecules has occurred through the truly ingenious theoretical and methodological developments that have made computationally作者: Organization 時(shí)間: 2025-3-22 13:54 作者: 惰性女人 時(shí)間: 2025-3-22 19:29
https://doi.org/10.1007/0-306-47520-0d set of valence orbitals. As such they correct for a major deficiency in the Hartree-Fock model. While the GVB, FORS, and CASSCF methods permit the use of a larger orbital set, a scheme which provides a consistent description of molecular systems with an expanded set has yet to be developed.作者: dainty 時(shí)間: 2025-3-22 22:12
https://doi.org/10.1007/0-306-47520-0 basic formalism of quantum mechanics as expressed in matrix form, this field of science is acutely dependent on the capability of performing high-speed floating point arithmetic as well as being able to manipulate large quantities of data.作者: Neuropeptides 時(shí)間: 2025-3-23 03:19 作者: 解脫 時(shí)間: 2025-3-23 07:32 作者: packet 時(shí)間: 2025-3-23 09:46 作者: Gentry 時(shí)間: 2025-3-23 16:14 作者: Inordinate 時(shí)間: 2025-3-23 21:04
Evaluation and Processing of Integrals,of residual stresses from elastic recovery of nanoindentation 86:2835–2846, 2006 [.]). The used fused quartz is a common homogenous and isotropic amorphous material, with an elastic modulus of 72?GPa and Poisson’s ratio of 0.17. The fused quartz was manufactured into beam samples with the dimension 作者: Intruder 時(shí)間: 2025-3-24 01:10
Coupled-Cluster Methods for Molecular Calculations,c environments has justified the present triumvirate of specialized publications in this field: comprehensive reviews, rapidly published progress reports, and archival documentations. These three publications are integrated and scheduled to provide in international communication the coherency essent作者: 剝削 時(shí)間: 2025-3-24 03:22
The Treatment of Electron Correlation: Where do We Go from Here?,times infrared ranges, was generally the method of choice, though titrimetric and other procedures were at times employed. The impact of the organochlorine and organophosphate chemicals was by this time being felt by Federal. State, and local control officials who must monitor food samples for exces作者: 墊子 時(shí)間: 2025-3-24 09:56
Computer Technology in Quantum Chemistry,ontinuing to have, far-reaching practical importance. Advances in pesticide chemistry will continue to be an inevitable consequence of advances in the general field of chemistry which, like other fields of science, is feeling the full impact of the “scientific explosion”. However, advances in our kn作者: 直覺好 時(shí)間: 2025-3-24 12:59 作者: 規(guī)范就好 時(shí)間: 2025-3-24 17:49
Algorithmic Considerations in Large Mainframe Computers,nufacture, yet without surveillance and intelligent control some of those that persist could at times conceivably endanger the public health. The object of "Residue Reviews" is to provide concise, critical reviews of timely advances, philosophy, and significant areas of accomplished or needed endeav作者: Graves’-disease 時(shí)間: 2025-3-24 21:18
Back Mattertechnological, medical, pharmacological, and toxicological dThat residues of pesticide and other "foreign" chemicals in food- stuffs are of concern to everyone everywhere is amply attested by the reception accorded previous volumes of "Residue Reviews" and by the gratifying enthusiasm, sincerity, an作者: Polydipsia 時(shí)間: 2025-3-25 02:46
Front Matterven though it may not have suffered deformation. It is also possible to have residual stresses when a multi-phase body, where the phases have different yield points, is pulled in uniaxial tension. The macrostress field in the deformed material will be negligible since the material will have the same作者: 紳士 時(shí)間: 2025-3-25 03:29
Considerations in Vectorizing the CI Procedure, of Mr. Dan McNaught of the Army Materials and Mechanics Research Center and Mr. Robert J. Sell and Helen Brown DeMascio of Syracuse University throughout the stages of the conference planning and finally the publication of the book. The continued active interest and support of these conferences by 作者: Spirometry 時(shí)間: 2025-3-25 10:02 作者: 點(diǎn)燃 時(shí)間: 2025-3-25 12:09 作者: Postulate 時(shí)間: 2025-3-25 19:11
Coupled-Cluster Methods for Molecular Calculations,- nical and other evaluations of natures, locales, magnitudes, fates, and toxicology of the persisting residues of these chemicals loosed upon the world. Among the sequelae of this broad new emphasis has been an inescapable need for an articulated set of authoritative publications where one could ex作者: Watemelon 時(shí)間: 2025-3-25 21:46
The Treatment of Electron Correlation: Where do We Go from Here?,hemist is given a perishable sample of unknown spray history (say a fruit or fresh vegetable) to check for all possible spray residues, it might well take him a month to apply all the known specific techniques. By that time, his sample would have deteriorated, and the shipment of the fruit or vegeta作者: 背叛者 時(shí)間: 2025-3-26 03:11
Computer Technology in Quantum Chemistry,result of the resistance phenomenon, is in itself a deterrent to a careful or prolonged investigation of the many variables that might affect their practical usefulness. Other factors have militated against such investigations, such as “l(fā)ow-volume” or “concentrate” spraying which eliminates some of 作者: 群居男女 時(shí)間: 2025-3-26 05:58 作者: BACLE 時(shí)間: 2025-3-26 10:04 作者: 公司 時(shí)間: 2025-3-26 15:11 作者: omnibus 時(shí)間: 2025-3-26 20:22
Multiconfiguration Wavefunctions for Molecules: Current Approaches,978-3-8350-9118-4作者: 大炮 時(shí)間: 2025-3-27 00:53
Computational Aspects of Direct SCF and MCSCF Methods,978-3-662-39818-0作者: angiography 時(shí)間: 2025-3-27 03:34 作者: 發(fā)牢騷 時(shí)間: 2025-3-27 05:52
Advanced Theories and Computational Approaches to the Electronic Structure of Molecules作者: 訓(xùn)誡 時(shí)間: 2025-3-27 10:03
1389-2185 d methodological develop- ments of real consequence, and we can also see that the advance in computational capability is not about to slow down. The recent intr978-94-009-6453-2978-94-009-6451-8Series ISSN 1389-2185 作者: adjacent 時(shí)間: 2025-3-27 14:46 作者: 保守黨 時(shí)間: 2025-3-27 18:43
Back Mattereconomies.These matters are of genuine concern to increasing numbers of governmental agencies and legislative bodies around the world, for some of these chemicals have resulted in a few mishaps from improper us978-1-4615-8406-3978-1-4615-8404-9作者: 圓錐體 時(shí)間: 2025-3-27 22:26 作者: 鳴叫 時(shí)間: 2025-3-28 04:36 作者: 材料等 時(shí)間: 2025-3-28 10:03 作者: 不法行為 時(shí)間: 2025-3-28 13:28 作者: Colonoscopy 時(shí)間: 2025-3-28 15:47 作者: 易于交談 時(shí)間: 2025-3-28 22:09
https://doi.org/10.1007/0-306-47520-0re discussed, and timings for calculations on a CRAY-1 with up to 637524 configurations and up to 172908 variational parameters are analyzed. Some examples of internally contracted and uncontracted calculations are compared. The stability of calculated electric dipole moments and electronic transiti作者: 通情達(dá)理 時(shí)間: 2025-3-28 23:21
https://doi.org/10.1007/0-306-47520-0cally be characterized as aiming at a single goal: how can larger systems be made more accessible to increasingly sophisticated methods? It is evident that the development of modern computer hardware and software has greatly accelerated progress towards this goal. This development, however, has not 作者: 詼諧 時(shí)間: 2025-3-29 04:24 作者: 濃縮 時(shí)間: 2025-3-29 10:23
https://doi.org/10.1007/0-306-47520-0puts emphasis on the separate and appropriate choice and optimization of the function spaces describing the zeroth order and the remaining part of the N-electron wavefunction, especially in excited states. The calculated wavefunctions are compact and physically transparent while the results for prop作者: 玷污 時(shí)間: 2025-3-29 11:40
https://doi.org/10.1007/0-306-47520-0lations still fall short, in many cases, of requirements. Generally, single-reference methods have difficulties in handling nondynamical correlation effects (which are due to near degeneracies of the reference function). The configuration interaction method easily deals with these effects by the use作者: enhance 時(shí)間: 2025-3-29 18:42 作者: Canyon 時(shí)間: 2025-3-29 23:16 作者: 新娘 時(shí)間: 2025-3-30 02:37 作者: jeopardize 時(shí)間: 2025-3-30 04:07
https://doi.org/10.1007/0-306-47520-0n values are written as a non-linear combination of integrals where the coefficients describe the wavefunction. Methods for calculating the wavefunction from the variational principle applied to the energy expectation value may be many and varied, but usually reduce to a prescription for the processing of integrals.作者: 突襲 時(shí)間: 2025-3-30 09:53 作者: 不愿 時(shí)間: 2025-3-30 13:28
