OPTIMIZATION OF PARAMETERS FOR SEMIEMPIRICAL METHODS .1. METHOD
OPTIMIZATION OF PARAMETERS FOR SEMIEMPIRICAL METHODS .1. METHOD
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DOI：
10.1002/jcc.540100208
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发表时间：
1989-03-01
影响因子：
3
通讯作者：
STEWART, JJP
中科院分区：
文献类型：
--
作者：
STEWART, JJP
提出了一种求解半经验方法优化参数的新方法，并将其应用于改进的忽略双原子重叠（MNDO）方法。该方法利用性能计算值对可调参数求导，得到参数的最优值。速度的大幅提高是使用简单的级数表达式来计算性质值而不是采用完整的半经验计算的结果。在此优化过程中，参数化元素的速率决定步骤从参数化的机制转变为实验参考数据的集合。
A new method for obtaining optimized parameters for semiempirical methods has been developed and applied to the modified neglect of diatomic overlap (MNDO) method. The method uses derivatives of calculated values for properties with respect to adjustable parameters to obtain the optimized values of parameters. The large increase in speed is a result of using a simple series expression for calculated values of properties rather than employing full semiempirical calculations. With this optimization procedure, the rate‐determining step for parameterizing elements changes from the mechanics of parameterization to the assembling of experimental reference data.