VARIABLE BASIS SETS IN PERTURBATION-THEORY - NUMERICAL FINITE PERTURBATION VERSUS ANALYTIC APPROACH

被引:28
作者
EPSTEIN, ST [1 ]
SADLEJ, AJ [1 ]
机构
[1] POLISH ACAD SCI,INST ORGAN CHEM,PL-01224 WARSAW 42,POLAND
关键词
D O I
10.1002/qua.560150203
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We consider the problem of determining variational, external‐field‐dependent corrections to nonoptimal zero‐field nonlinear parameters. Both a direct analytic perturbation analysis and finite perturbation methods are described in a general way and in detail for the SCF approximation. The abstract theory is illustrated by reference to the results of several explicit calculations. Also, the sensitivity of the results to the choice of zero‐field values is discussed. Copyright © 1979 John Wiley & Sons, Inc.
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页码:147 / 167
页数:21
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