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Molecular tailoring approach for exploring structures, energetics and properties of clusters

机译：探索团簇的结构，能量和性质的分子剪裁方法

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Molecular Tailoring Approach (MTA) is a method developed for enabling ab initio calculations on prohibitively large molecules or atomic/molecular clusters. A brief review of MTA, a linear scaling technique based on set inclusion and exclusion principle, is provided. The Molecular Electrostatic Potential (MESP) of smaller clusters is exploited for building initial geometries for the larger ones, followed by MTA geometry optimization. The applications of MTA are illustrated with a few test cases such as (CO2)e?‘? and Lie?‘? clusters employing Density Functional theory (DFT) and a nanocluster of orthoboric acid at the Hartree-Fock (HF) level. Further, a discussion on the geometries and energetics of benzene tetramers and pentamers, treated at the M??ller-Plesset second order (MP2) perturbation theory, is given. MTA model is employed for evaluating some cluster properties viz. adiabatic ionization potential, MESP, polarizability, Hessian matrix and infrared frequencies. These property evaluations are carried out on a series of test cases and are seen to offer quite good agreement with those computed by an actual calculation. These case studies highlight the advantages of MTA model calculations vis-??-vis the actual ones with reference to the CPU-time, memory requirements and accuracy.
机译：分子定制方法（MTA）是一种开发用于从头算起的过大分子或原子/分子簇的方法。本文简要介绍了MTA，它是一种基于集合包含和排除原理的线性缩放技术。利用较小簇的分子静电势（MESP）为较大簇建立初始几何，然后进行MTA几何优化。通过一些测试案例（例如（CO2）e？'？）说明了MTA的应用。和谎言？’？使用密度泛函理论（DFT）和Hartree-Fock（HF）级别的原硼酸纳米簇形成簇。此外，给出了用M ller-Plesset二阶（MP2）摄动理论处理的苯四聚体和五聚体的几何构型和能级的讨论。 MTA模型用于评估某些群集属性，即。绝热电离势，MESP，极化率，Hessian矩阵和红外频率。这些性能评估是在一系列测试用例上进行的，与通过实际计算得出的结果非常一致。这些案例研究突出了MTA模型计算相对于实际计算的优势，并参考了CPU时间，内存要求和准确性。

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