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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Fast NDDO Method for Molecular Structure Calculations Based on Strictly Localized Geminals
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Fast NDDO Method for Molecular Structure Calculations Based on Strictly Localized Geminals

机译：基于严格局部代数的分子结构快速NDDO计算方法

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摘要

The problem of constructing fast computational schemes has been attacked by using the antisymmetrized product of strictly localized geminals (APSLG) form of the trial wave function instead of the Slater determinant. The procedure is implemented on the semiempirical neglect of diatomic differential overlap (NDDO) level with three well-known parametrizations-modified neglect of diatomic overlap (MNDO), first-Austin method (AM1) and third-parametric method (PM3). Heats of formation and geometry structures calculated are compared for self-consistent field (SCF) and APSLG approaches. Specific APSLG electronic structure parameters-bond characteristics and hybridization matrices-obtained on the ground of variational principle are proven to correspond to chemical intuition. The advantages and limitations of the scheme proposed are discussed.
机译：构造快速计算方案的问题已经通过使用严格局部双精度符号（APSLG）形式的试验波函数的反对称乘积而不是Slater行列式来解决。该程序在双经验微分重叠（NDDO）级别的半经验性忽略下执行，其中三个众所周知的参数化修改为双原子重叠（MNDO），第一奥斯汀方法（AM1）和第三参数方法（PM3）的忽略。比较了自洽场（SCF）和APSLG方法计算出的地层热和几何结构的热量。证明了基于变分原理获得的特定的APSLG电子结构参数-键合特性和杂交矩阵与化学直觉相对应。讨论了所提出的方案的优点和局限性。

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