標(biāo)題: Titlebook: Geometrical Derivatives of Energy Surfaces and Molecular Properties; Poul J?rgensen,Jack Simons Book 1986 D. Reidel Publishing Company, Do [打印本頁(yè)] 作者: FARCE 時(shí)間: 2025-3-21 16:48
書(shū)目名稱(chēng)Geometrical Derivatives of Energy Surfaces and Molecular Properties影響因子(影響力)
書(shū)目名稱(chēng)Geometrical Derivatives of Energy Surfaces and Molecular Properties影響因子(影響力)學(xué)科排名
書(shū)目名稱(chēng)Geometrical Derivatives of Energy Surfaces and Molecular Properties網(wǎng)絡(luò)公開(kāi)度
書(shū)目名稱(chēng)Geometrical Derivatives of Energy Surfaces and Molecular Properties網(wǎng)絡(luò)公開(kāi)度學(xué)科排名
書(shū)目名稱(chēng)Geometrical Derivatives of Energy Surfaces and Molecular Properties被引頻次
書(shū)目名稱(chēng)Geometrical Derivatives of Energy Surfaces and Molecular Properties被引頻次學(xué)科排名
書(shū)目名稱(chēng)Geometrical Derivatives of Energy Surfaces and Molecular Properties年度引用
書(shū)目名稱(chēng)Geometrical Derivatives of Energy Surfaces and Molecular Properties年度引用學(xué)科排名
書(shū)目名稱(chēng)Geometrical Derivatives of Energy Surfaces and Molecular Properties讀者反饋
書(shū)目名稱(chēng)Geometrical Derivatives of Energy Surfaces and Molecular Properties讀者反饋學(xué)科排名
作者: Calculus 時(shí)間: 2025-3-21 21:07 作者: Frisky 時(shí)間: 2025-3-22 02:36 作者: ABOUT 時(shí)間: 2025-3-22 05:12 作者: cleaver 時(shí)間: 2025-3-22 08:59 作者: 語(yǔ)源學(xué) 時(shí)間: 2025-3-22 13:01
MCSCF Analytical Energy Derivatives Using a Response Function Approach,Using the response function approach it is shown how the formal expressions may be derived for the MCSCF molecular gradient and Hessian.作者: 語(yǔ)源學(xué) 時(shí)間: 2025-3-22 18:25 作者: 節(jié)省 時(shí)間: 2025-3-22 23:17
MBPT Evaluation of Energy Derivatives Using Fock-Operator Methods,A general theory of differentiation of the energy with respect to many variables is introduced. One of these variables may be the electron correlation parameter introduced in Moller-Plesset theory. Cross derivatives then lead to expressions for the effect of correlation on various physical properties of molecules.作者: 積云 時(shí)間: 2025-3-23 03:16
The Calculation of Dipole Moment and Polarizability Derivatives with SCF Wavefunctions,The techniques required for the evaluation of dipole moment and polarizability derivatives are discussed. Several alternative formulae are given for the polarizability derivatives.作者: CLAMP 時(shí)間: 2025-3-23 08:47
Geometrical Derivatives of Frequency-Dependent Properties,Response functions and susceptibilities through third order have been developed. Geometrical derivatives relevant for Raman- and hyper-Raman spectroscopy are obtained. The derivatives of one- and two- photon transition matrix elements are derived. Direct MCSCF techniques can be invoked to calculate the derivatives.作者: 針葉類(lèi)的樹(shù) 時(shí)間: 2025-3-23 11:36
Economics As a Science of Human Behaviourto the near or actual degeneracy of orbital energies in the solution of the coupled perturbed Hartree-Fock equations. Anharmonic constants, x., for the water and ammonia molecules are reported at a variety of basis sets and compared with experimental data.作者: ALIAS 時(shí)間: 2025-3-23 14:10
https://doi.org/10.1007/978-3-319-54861-6variational wave functions (SCF, MCSCF and CI) and perturbation-dependent basis sets are derived and their implementation is discussed. The use of direct methods to simplify the calculation of higher-order properties is described.作者: Formidable 時(shí)間: 2025-3-23 18:33
Distributive and Actuarial Elements CI energy derivatives. Non-adiabatic coupling matrix elements can be extracted from this framework by using a common orbital set to describe both states. CI non-adiabatic coupling matrix elements are simply obtained by employing transition density matrices in the multi-reference CI gradient program.作者: 不自然 時(shí)間: 2025-3-23 23:57
Life Cycle, Life Course, Lifespanssion, which includes electron correlation, which can be analytically differentiated. This implementation requires the evaluation of all first order orbital changes U., but eliminates the evaluation of U.. Four index transformations of derivative integrals are required. An application of the method to formaldehyde (42 basis functions) is reported.作者: aggravate 時(shí)間: 2025-3-24 04:53 作者: 露天歷史劇 時(shí)間: 2025-3-24 07:46
Approaches to Ethics and Justices. We discuss some of the details of the algorithm including how to optimally use it to obtain a first-order estimate of the MCSCF wave function at a new point. We apply the algorithm to the problems of the rotation barrier and dissociation in H.O. (minimum basis set) and the dissociation in NH. (double zeta plus polarization basis).作者: 可卡 時(shí)間: 2025-3-24 12:52
Third and Fourth Derivatives of the Hartree-Fock Energy: Formalism and Applications,to the near or actual degeneracy of orbital energies in the solution of the coupled perturbed Hartree-Fock equations. Anharmonic constants, x., for the water and ammonia molecules are reported at a variety of basis sets and compared with experimental data.作者: 果仁 時(shí)間: 2025-3-24 16:10
Calculation of Dipole Moments, Polarizabilities and Their Geometrical Derivatives,variational wave functions (SCF, MCSCF and CI) and perturbation-dependent basis sets are derived and their implementation is discussed. The use of direct methods to simplify the calculation of higher-order properties is described.作者: 考古學(xué) 時(shí)間: 2025-3-24 19:01
A Unified Treatment of Energy Derivatives and Non-Adiabatic Coupling Matrix Elements, CI energy derivatives. Non-adiabatic coupling matrix elements can be extracted from this framework by using a common orbital set to describe both states. CI non-adiabatic coupling matrix elements are simply obtained by employing transition density matrices in the multi-reference CI gradient program.作者: 我正派 時(shí)間: 2025-3-25 01:24
,Techniques Used in Evaluating Orbital and Wavefunction Coefficients and Property Derivatives — eg Tssion, which includes electron correlation, which can be analytically differentiated. This implementation requires the evaluation of all first order orbital changes U., but eliminates the evaluation of U.. Four index transformations of derivative integrals are required. An application of the method to formaldehyde (42 basis functions) is reported.作者: TERRA 時(shí)間: 2025-3-25 03:44
The Evaluation of the Wave Function Response Contributions to the Geometrical Derivatives of the Elave function parameters, the CSF mixing coefficient changes and orbital expansion coefficient changes, to geometrical displacements are analyzed in detail. Various strategies are discussed for the computation of these terms.作者: hazard 時(shí)間: 2025-3-25 10:46 作者: 教義 時(shí)間: 2025-3-25 11:58 作者: LARK 時(shí)間: 2025-3-25 16:15 作者: 的’ 時(shí)間: 2025-3-25 21:18 作者: packet 時(shí)間: 2025-3-26 00:34 作者: GIDDY 時(shí)間: 2025-3-26 04:50 作者: Recess 時(shí)間: 2025-3-26 10:06 作者: BUST 時(shí)間: 2025-3-26 12:54
https://doi.org/10.1007/978-3-319-54861-6variational wave functions (SCF, MCSCF and CI) and perturbation-dependent basis sets are derived and their implementation is discussed. The use of direct methods to simplify the calculation of higher-order properties is described.作者: cyanosis 時(shí)間: 2025-3-26 17:31 作者: 一窩小鳥(niǎo) 時(shí)間: 2025-3-26 21:34
Behavioural Economics and Policyal powerful tools for calculating molecular geometries, reaction pathways, and first- and second- order properties. The early work of Pulay (1) using ab initio wavefunctions, and of McIver and Komornicki (2) using semi-empirical wavefunctions, has been extended to the calculation of second and even 作者: Extricate 時(shí)間: 2025-3-27 05:12
Life Cycle, Life Course, Lifespanssion, which includes electron correlation, which can be analytically differentiated. This implementation requires the evaluation of all first order orbital changes U., but eliminates the evaluation of U.. Four index transformations of derivative integrals are required. An application of the method 作者: metropolitan 時(shí)間: 2025-3-27 05:32 作者: 修飾 時(shí)間: 2025-3-27 10:27
The viewing value of elephants,red vibrational band intensities for closed shell SCF wavefunctions. The modular organization of the code is designed to facilitate the extension to a variety of other variational wavefunctions and higher derivatives. Each module works with a well defined partial derivative of the trial energy. The 作者: CORE 時(shí)間: 2025-3-27 17:09 作者: 統(tǒng)治人類(lèi) 時(shí)間: 2025-3-27 20:00
Approaches to Ethics and Justices. We discuss some of the details of the algorithm including how to optimally use it to obtain a first-order estimate of the MCSCF wave function at a new point. We apply the algorithm to the problems of the rotation barrier and dissociation in H.O. (minimum basis set) and the dissociation in NH. (do作者: eulogize 時(shí)間: 2025-3-28 01:54 作者: tariff 時(shí)間: 2025-3-28 04:55 作者: Exhilarate 時(shí)間: 2025-3-28 09:57 作者: 向外供接觸 時(shí)間: 2025-3-28 11:02 作者: 匍匐 時(shí)間: 2025-3-28 17:16 作者: municipality 時(shí)間: 2025-3-28 19:38 作者: fibroblast 時(shí)間: 2025-3-28 23:15
The Population Controversy and Beyond,s illustrated how the Hellmann-Feynman theorem may be applied directly to SCF and limited CI wave functions once the right orbital connections have been chosen. Some computational aspects are considered and finally the relation to covariant derivatives in differential geometry is discussed.作者: 套索 時(shí)間: 2025-3-29 05:25 作者: 逗留 時(shí)間: 2025-3-29 09:27 作者: Constrain 時(shí)間: 2025-3-29 14:58
Hamiltonian Expansion in Geometrical Distortions,s illustrated how the Hellmann-Feynman theorem may be applied directly to SCF and limited CI wave functions once the right orbital connections have been chosen. Some computational aspects are considered and finally the relation to covariant derivatives in differential geometry is discussed.作者: ironic 時(shí)間: 2025-3-29 18:39 作者: 擋泥板 時(shí)間: 2025-3-29 20:54
Direct Methods in the Calculation of Analytical Derivatives of Energy Surfaces and Molecular Propercuracy if all sets of linear equations are solved simultaneously, and the use of the solution vectors (the response vectors) for improved estimates of the MCSCF wave function at close-lying geometries.作者: anniversary 時(shí)間: 2025-3-30 03:28 作者: LUCY 時(shí)間: 2025-3-30 06:39
Strategies of Gradient Evaluation for Dynamical Electron Correlation,round-state) molecules, with special emphasis on gradient evaluation. We shall also compare functional based methods with non-functional based ones for gradient calculation. The combined use of a high-level method without gradients and a low-level method with gradients is discussed.作者: 戰(zhàn)役 時(shí)間: 2025-3-30 08:45 作者: ATP861 時(shí)間: 2025-3-30 14:06
The Location and Characterization of Stationary Points on Molecular Potential Energy Surfaces,nates of the atoms, followed by location of an appropriate stationary point of the polynomial. This process is iterated with the addition of new data points. Also discussed are the calculation of vibrational frequencies and the location of reaction paths. An application to the CH. ion is described.作者: 使迷惑 時(shí)間: 2025-3-30 20:27
Behavioural Economics and Policyavefunctions. It is worth noting that the treatment of electron correlation effects is quite extended and accurate with these wavefunctions, but also that extended basis sets including polarization functions are often used. All of these features lead to quantum chemical studies of high accuracy and reliability.作者: corporate 時(shí)間: 2025-3-30 23:26 作者: Paraplegia 時(shí)間: 2025-3-31 04:56 作者: COMMA 時(shí)間: 2025-3-31 05:42 作者: Digest 時(shí)間: 2025-3-31 09:20 作者: 搜集 時(shí)間: 2025-3-31 16:39
Wolfgang H?rdle,Woocheol Kim,Gautam Tripathiround-state) molecules, with special emphasis on gradient evaluation. We shall also compare functional based methods with non-functional based ones for gradient calculation. The combined use of a high-level method without gradients and a low-level method with gradients is discussed.作者: 鴕鳥(niǎo) 時(shí)間: 2025-3-31 20:02 作者: 先行 時(shí)間: 2025-4-1 00:40
The Theory of the Banking System,nates of the atoms, followed by location of an appropriate stationary point of the polynomial. This process is iterated with the addition of new data points. Also discussed are the calculation of vibrational frequencies and the location of reaction paths. An application to the CH. ion is described.作者: 頑固 時(shí)間: 2025-4-1 05:28
Hamiltonian Expansion in Geometrical Distortions,ntation. Orbital connections are introduced to link such representations at different geometries, and it is shown how orthogonal connections lead to geometry-independent density elements. Derivative expressions of the Hamiltonian are given in terms of one-index transformations of the integrals. It i作者: Pert敏捷 時(shí)間: 2025-4-1 06:36
Configuration Interaction Energy Derivatives,ves of the CI energy is performed. Combining the geometry variation of the Hamiltonian with that of the molecular orbitals (as given by the MCSCF orbital response of J?rgensen) allows the variation of the CI configuration expansion coefficients to also be handled by response theory. After developing作者: aristocracy 時(shí)間: 2025-4-1 13:00
