標(biāo)題: Titlebook: ETO Multicenter Molecular Integrals; Proceedings of the F Charles A. Weatherford,Herbert W. Jones Conference proceedings 1982 D. Reidel Pub [打印本頁(yè)] 作者: 關(guān)稅 時(shí)間: 2025-3-21 16:59
書(shū)目名稱(chēng)ETO Multicenter Molecular Integrals影響因子(影響力)
作者: evanescent 時(shí)間: 2025-3-21 21:43 作者: GOAD 時(shí)間: 2025-3-22 03:03 作者: palliative-care 時(shí)間: 2025-3-22 07:20 作者: happiness 時(shí)間: 2025-3-22 09:45
Multi-Center Integrals from the General Expansion Formula Developed Previously for Slater Orbitals,sions for the two-center hybrid, Coulomb and exchange integrals and two-and three-center hyperfine interaction matrix elements have been presented. The derived hybrid and Coulomb integrals and two-center hyperfine interaction matrix elements have been obtained in closed forms. The importance of the 作者: 膽小鬼 時(shí)間: 2025-3-22 13:39 作者: 膽小鬼 時(shí)間: 2025-3-22 20:37 作者: 流出 時(shí)間: 2025-3-22 23:37 作者: Germinate 時(shí)間: 2025-3-23 01:47
One-Center Electron Repulsion Integrals for Slater and Gaussian Orbitals,las can be put in a number of algebraic forms. While making some modifications in an atomic self-consistent-field program., I derived integral formulas in an improved form which I had not seen elsewhere.作者: fibula 時(shí)間: 2025-3-23 06:08
A Numerical Study on the Choice of Basis Sets Used for Translating ETOs in Multi-Center LCAO Calcul bound-state as well as in scattering calculation because they exhibit the proper long and short range behavior to satisfy boundary conditions. However, calculations based on ETOs have proven to be rather difficult and time comsuming in comparison to other methods such as the one involving Gaussian-作者: 解凍 時(shí)間: 2025-3-23 11:56 作者: caldron 時(shí)間: 2025-3-23 14:21
On Auxiliary Functions in Molecular Integrals,resented. The review is preceded by an outline of a few concepts from graph theory -- the subject of current intensive interest of the author. Graphs already play useful role in molecular calculations, even in some problems involving molecular integrals and graph theory deserves a better exposure. I作者: Infiltrate 時(shí)間: 2025-3-23 20:28 作者: 發(fā)出眩目光芒 時(shí)間: 2025-3-23 22:52
Pluralismustheoretiker und ihre Kritikere solemn direction, the contribution suggests that overlap integrals play a role of auxiliary functions and some hope is expressed that additional molecular integrals will be expressed in terms of general overlap integrals or as some function of overlap integrals.作者: 商品 時(shí)間: 2025-3-24 03:04 作者: 隱語(yǔ) 時(shí)間: 2025-3-24 07:35 作者: carotenoids 時(shí)間: 2025-3-24 13:41 作者: Clumsy 時(shí)間: 2025-3-24 16:36
Experience Using Spherical Harmonic Expansions to Evaluate Molecular Integrals,metrical parameters of the three centers (2 inter-nuclear distances and one angle) in terms of an infinite series of Legendre polynomials of the cosine of the angle, then the formula is equivalent to the one obtained by using spherical harmonic expansions about one nucleus.作者: 驕傲 時(shí)間: 2025-3-24 21:03
Translation of Angular Momentum Eigenfunctions Using Numerical Spherical Bessel Transforms,be eliminated by removing the cusp using a counter term for which analytic results are known. A brief discussion of the possibility of applying the logarithmic coordinate spherical Bessel transform method to the multicenter integral problem is included.作者: BARK 時(shí)間: 2025-3-25 02:05 作者: 安心地散步 時(shí)間: 2025-3-25 06:12 作者: Odyssey 時(shí)間: 2025-3-25 09:53 作者: molest 時(shí)間: 2025-3-25 13:37 作者: 親密 時(shí)間: 2025-3-25 16:35
The Philosophy and Strategy for STO Integral Evaluation Using the C-Matrix Algebraic Single-Center as into appropriate Taylor series. The policy of carrying out all algebraic manipulations by computer and using different formulas for different ranges of parameters re-establishes the use of formulas for integral evaluation after the abandonment of this approach many years ago.作者: Limited 時(shí)間: 2025-3-25 20:23 作者: DUST 時(shí)間: 2025-3-26 03:08
Slater.. These functions may then properly be called orthonormal Slaters (ONSs). The radial parts may be constructed, as Slater points out, by an analytical Gram-Schmidt process from the minimum n-quantum number, normalized radial Slaters.作者: 類(lèi)型 時(shí)間: 2025-3-26 06:42 作者: 后退 時(shí)間: 2025-3-26 12:08 作者: Perennial長(zhǎng)期的 時(shí)間: 2025-3-26 16:00
lude the power series expansions for small arguments, and continued-fraction or asymptotic expansions for large arguments.. None of these methods are fast for a large intermediate argument range, and the integrals are often evaluated by finite numerically fitted Chebyshev. or rational-fraction. expansions.作者: 地名表 時(shí)間: 2025-3-26 20:42
integration variables are to be defined with respect to one common center. Therefore, it is necessary to express all those exponential-type functions (ETF’s) and operators, which occur in the integrand, with respect to the chosen fixed reference system of integration. This causes serious problems b作者: 淺灘 時(shí)間: 2025-3-26 22:51
Conference proceedings 1982anuscript. Also, of course, we sincerely appreciate the participation of the attendees and especially the contributors to this work. As a result of their presentations, the conference was a very intense and fertile forum for the exchange of ideas on a very important and historic problem of quantum c作者: 發(fā)展 時(shí)間: 2025-3-27 01:31 作者: MAPLE 時(shí)間: 2025-3-27 05:27 作者: 拖債 時(shí)間: 2025-3-27 11:30 作者: 燦爛 時(shí)間: 2025-3-27 14:02
aining accurate, efficient algorithms for performing multicenter integrals, which result from the use of exponential functions as basis sets for LCAO-MO calculations. This is a problem as old as quantum chemistry itself. Indeed, “the problem” may be considered a classic problem of quantum chemistry.作者: Processes 時(shí)間: 2025-3-27 19:41
ital’s center. Through judicious choice of these expansion points, it is possible to calculate the general electron-repulsion integral for orbitals displaced at most by distances of the order of the bond lengths.作者: Migratory 時(shí)間: 2025-3-28 01:45 作者: Palpate 時(shí)間: 2025-3-28 04:37 作者: gerontocracy 時(shí)間: 2025-3-28 08:36 作者: 都相信我的話 時(shí)間: 2025-3-28 12:11
We review the progress recently made in obtaining closed form expressions for the expansion of general orbitals about a displaced centre and establish the equivalence between different expansions. We also examine how these expressions do have the desired limit as the displacement approaches zero.作者: 偽證 時(shí)間: 2025-3-28 15:19
Recent progress on computer evaluation of three-center integrals of 1/r. with Slater-type orbitals is described. Fourier-transform-based formulas are first put in a programmable form. Then the special functions that occur are evaluated by either explicit expressions or recursion formulas. Convergence rate and asymptotics are touched upon briefly.作者: avarice 時(shí)間: 2025-3-28 19:46
Despite the availability of fast computers for the last ten years, computations of Hartree-Fock quality wavefunctions (wf) for systems with more than 30 to 40 atoms are nonexistent, and very few examples of computations with 50 or more atoms are available at the minimal basis set level.作者: drusen 時(shí)間: 2025-3-29 01:06 作者: 圓柱 時(shí)間: 2025-3-29 04:27
Expansion of a Function about a Displaced Centre,We review the progress recently made in obtaining closed form expressions for the expansion of general orbitals about a displaced centre and establish the equivalence between different expansions. We also examine how these expressions do have the desired limit as the displacement approaches zero.作者: STALL 時(shí)間: 2025-3-29 10:28 作者: 靈敏 時(shí)間: 2025-3-29 11:28
Distribution of Matrix Elements for Wavefunction Computations of Large Molecular Systems,Despite the availability of fast computers for the last ten years, computations of Hartree-Fock quality wavefunctions (wf) for systems with more than 30 to 40 atoms are nonexistent, and very few examples of computations with 50 or more atoms are available at the minimal basis set level.作者: 車(chē)床 時(shí)間: 2025-3-29 16:24
Dispersion Energy from Atomic form Factors,A simple numerical scheme for the evaluation of the integrals encountered in the calculations of the second order dispersion energy for H-H and He-He diatoms using static form factors.作者: Detain 時(shí)間: 2025-3-29 22:32 作者: Receive 時(shí)間: 2025-3-30 02:36
,Spherical-Harmonic Expansion Techniques for Multicenter Integrals over STO’s. A Re-Examination for ital’s center. Through judicious choice of these expansion points, it is possible to calculate the general electron-repulsion integral for orbitals displaced at most by distances of the order of the bond lengths.作者: CYT 時(shí)間: 2025-3-30 06:37
One-Center Electron Repulsion Integrals for Slater and Gaussian Orbitals,las can be put in a number of algebraic forms. While making some modifications in an atomic self-consistent-field program., I derived integral formulas in an improved form which I had not seen elsewhere.作者: TOM 時(shí)間: 2025-3-30 10:43 作者: 發(fā)芽 時(shí)間: 2025-3-30 15:22
Use of the Neumann Expansion in Evaluation of Multicenter Electron-Repulsion Integrals for Slater-T expansion for the inverse distance . in the elliptical coordinates which occur in linear-combination-of-r. atomic orbitals calculations with Slater-type orbitals (STD’s). The final results are expressed in terms of the well-known auxiliary functions q.(P,.). The convergence of the series is tested by calculating concrete cases.作者: staging 時(shí)間: 2025-3-30 17:05 作者: 終點(diǎn) 時(shí)間: 2025-3-31 00:20 作者: Obliterate 時(shí)間: 2025-3-31 02:41 作者: 劇本 時(shí)間: 2025-3-31 05:13 作者: 增長(zhǎng) 時(shí)間: 2025-3-31 12:55 作者: allude 時(shí)間: 2025-3-31 14:19
Foucault and Complexity Theory,over Slater-type orbitals. Explicit formulas for two-center overlap., Coulomb., and hybrid. integrals have been automatically generated by computer using this method. Accurate numerical evaluation. of these formulas for all values of parameters can be achieved by machine manipulation of these formul作者: MORPH 時(shí)間: 2025-3-31 21:35
oblem can be reduced to the calculation of spherical Bessel transforms, i.e., integral transforms with kernel j.(kr). A very effective method for carrying out such transforms numerically using logarithmic coordinates has recently been developed, and this method is applied to the translation problem.作者: seroma 時(shí)間: 2025-4-1 00:31 作者: 確保 時(shí)間: 2025-4-1 03:31
Erkenntnisleitende Fragestellungen,las can be put in a number of algebraic forms. While making some modifications in an atomic self-consistent-field program., I derived integral formulas in an improved form which I had not seen elsewhere.
