附件文献中Table3中DPC的Es/t能量差是3.3 kcal/mol。然后我比较我计算结果CCSD(T)的两种卡宾单点能...
The Gaussian_Kde is the use of Gaussian kernels to represent a kernel-density estimate. The probability density function (PDF) of a random variable can be estimated in a non-parametric manner using kernel density estimation. Both single-variate and multi-variate data can be used with gaussian K...
Table of contents (7 chapters) Front Matter Pages i-x Download chapter PDF Preliminaries I. A. Ibragimov, Y. A. Rozanov Pages 1-27 The Structures of the Spaces H(T) and L T (F) I. A. Ibragimov, Y. A. Rozanov Pages 28-62 Equivalent Gaussian Distributions and their ...
The following table lists the component programs of Gaussian 09—known as links—along with their primary functions: L0 Initializes program and controls overlaying L1 Processes route section, builds list of links to execute, and initializes scratch files ...
Their requirements are listed in the second table below. • Linda 9.2 is required for network parallel use of Gaussian 16 Revision C.01. Earlier versions of Linda are incompatible. Thus, upgrading from Gaussian 16 Rev. A.03 or B.01 w/Linda to G16 Rev. C.01 w/Linda requires an ...
Much fewer JIT-based algorithms have been established for non-Gaussian distributed data as compared to the Gaussian-based algorithms in Table 6. Nevertheless, the performance of the LW-PLS model in handling nonlinear process data should be improved. Show moreView article Three-dimensional, non-...
总结见Table 1。当有需要时,对于NMR自旋-自旋耦合G09 将自动执行两步计算,普通的计 算采用标准基组而FC 项计算则采用对应的改进基组。 Table 1. 用于计算NMR 自旋-自旋耦合常数的基组 Basis Set Derived from 精度提升 uTZ-w aug-cc-pVTZ 650% (ΔAAE=-20 Hz, AAE=3.6 Hz) ...
For each setting, the empirical bias, root mean squared error (rMSE), and coverage probability were estimated (see Table 2). The coverage probability had a 95% Wald con- fidence interval utilising the inverse of the observed Fisher information as the asymptotic covariance matrix for all four ...
Write the form of the joint PDF of these jointly Gaussian random variables. (b) Find the marginal PDFs, fX(x) and fY(y). (c) Find Pr(X< 0) and Pr(Y > 0) and write both in terms of Q-functions. 5.38 Two random variables have a joint Gaussian PDF given by fX,Y(x,y)=92...
Table 1. Synthetic time-resolved reconstruction results [mm]. A comparison in end-point-errors between linear and Gaussian Process regression, using an approximate model derived with image registration (Section 3.1) and the True model derived from ground-truth respiratory-resolved motion-fields (Sectio...