AN AUTOMATIC GRID GENERATION SCHEME FOR PSEUDOSPECTRAL SELF-CONSISTENT FIELD CALCULATIONS ON POLYATOMIC-MOLECULES
AN AUTOMATIC GRID GENERATION SCHEME FOR PSEUDOSPECTRAL SELF-CONSISTENT FIELD CALCULATIONS ON POLYATOMIC-MOLECULES
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DOI：
10.1021/j100322a017
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发表时间：
1988-06-02
影响因子：
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通讯作者：
FRIESNER, RA
中科院分区：
文献类型：
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作者：
FRIESNER, RA
我们描述了一种稳定而有效的方法来生成一个可靠的多原子网格，用于使用伪谱方法进行自洽电子结构计算。系统收敛的光谱常数的Roothaan Hartree-Fock值作为网格sizeis增加证明。该方法提供了一个估计的1-2个数量级减少替代数值自洽场算法的网格点的数量，每个原子需要产生准确的结果。
We describe a stable and efficient approachto generating a reliable polyatomic grid for self-consistent electronicstructure calculations using the pseudospectral method. Systematic convergence of spectroscopic constants to the Roothaan Hartree-Fock values as the grid sizeis increased is demonstrated. The approach offers an estimated 1-2 order of magnitude reduction over alternative numerical self-consistent field algorithms in the number of grid points per atom required to produce accurate results.