REMARKS ON THE USE OF THE APPARENT SURFACE-CHARGES (ASC) METHODS IN SOLVATION PROBLEMS - ITERATIVE VERSUS MATRIX-INVERSION PROCEDURES AND THE RENORMALIZATION OF THE APPARENT CHARGES
REMARKS ON THE USE OF THE APPARENT SURFACE-CHARGES (ASC) METHODS IN SOLVATION PROBLEMS - ITERATIVE VERSUS MATRIX-INVERSION PROCEDURES AND THE RENORMALIZATION OF THE APPARENT CHARGES
复制标题
DOI：
10.1002/jcc.540161202
复制
发表时间：
1995-12-01
影响因子：
3
通讯作者：
TOMASI, J
中科院分区：
文献类型：
--
作者：
CAMMI, R;TOMASI, J
我们对极化连续介质模型的迭代法和矩阵求逆法进行了形式上和数值上的比较。形式分析完全表明了这两种方法的等效性。在两种方法中对表观电荷分布引入适当的边界条件后，也得到了数值等效性。©1995，约翰威立父子公司。
We present a formal and numerical comparison between the iterative and matrix-inversion approaches of the polarizable continuum model. The formal analysis shows completely the equivalence of the two approaches. Numerical equivalence is also recovered, introducing in both methods the proper boundary conditions on the apparent charge distribution. (C) 1995 by John Wiley & Sons, Inc.