We have implemented the Coupled-Cluster Equation of Motion (CC-EOM) with single and double excitations coupled with semiempirical parameterizations, Pariser–Parr–Pople model and INDO Hamiltonians, to investigate the optical and nonlinear optical properties, electronic structures and the excited states ...
网络释义 1. 耦合簇运动方程 耦合运动,Coupled... ... ) kinematic coupling 运动学耦合 ) coupled cluster equation of motion 耦合簇运动方程 ... www.dictall.com|基于2个网页 例句 释义: 全部,耦合簇运动方程 更多例句筛选 1. Multi-photon absorption cross sections calculated by coupled-cluster equation...
1) coupled cluster equation of motion 耦合簇运动方程 2) dynamic coupling equations 耦合运动方程 1. The vertical human body models with different postures are selected according to ISO5982,and thedynamic coupling equationswith non-classical damping for structure and human are established. ...
full coupled cluster equationapproximate approachestransformed Hamiltonianorbital indicesThe general formula for the number of diagrammatic terms occurring in the Tn equation within a particular coupled cluster model is derived. Both the antisymmetrized and Goldstone diagrams are considered. In addition to ...
Coupled-cluster theory and its equation-of-motion extensions Coupled-cluster theory offers today's reference quantum chemical method for most of the problems encountered in electronic structure theory. It has been in... RJ Bartlett - 《Wiley Interdisciplinary Reviews Computational Molecular Science》 被...
The coupled-cluster method is applied to the spin-1/2 antiferromagnetic XXZ model on a square lattice by employing an approximation which contains two-body long-range correlations and high-order four-body local correlations. Improvement is found for the ground-state energy, sublattice magnetization...
网络释义 1. 耦合簇方法 CCSD(T)是耦合簇方法(coupled-cluster)中簇算符T截断到T1+T2水平,(T)是用微扰产生的三激发行列式,并不是真正的,不… emuch.net|基于5个网页 2. 耦合簇理论 耦合簇理论(Coupled-Cluster)是一种关于多电子相关能研究的高精度计算方法,属于量化中从头计算(ab initio)方法的范畴 … ...
The equations for the cluster amplitudes in the Bloch equation are quadratic, admitting of multiple solutions. It is shown that the cluster amplitudes for the main peaks, in principle obtainable as a series inV from the zeroth order roots of the model space, are connected, and hence the ...
CoupledCluster(molecule, options) Parameters molecule - list of lists; each list has 4 elements, the string of an atom's symbol and atom's x, y, and z coordinates options - (optional) equation(s) of the form option = value where option is one of symmetry, unit, max_memory...
Robust Tensor Hypercontraction of the Particle-Particle Ladder Term in Equation-of-Motion Coupled Cluster Theory One method of representing a high-rank tensor as a (hyper-)-product of lower-rank tensors is the tensor hypercontraction (THC) method of Hohenstein et al. ... A Datar,DA Matthews...