摄动(天文学)
波函数
能量(信号处理)
微扰理论(量子力学)
数学
波动方程
订单(交换)
数学分析
三阶
物理
数学物理
经典力学
应用数学
量子力学
统计
哲学
经济
神学
财务
作者
Nicholas C. Handy,Henry F. Schaefer
摘要
It is shown that to obtain the (2n)th and (2n+1)th energy gradients, it is only necessary to solve equations of the difficulty of the nth order coupled perturbed equations for the orbital and configuration interaction (CI) parameters. For example, to find analytic second and third energy derivatives for CI wave functions, it is only necessary to solve the first order coupled perturbed equations and some related equations, for the effects of orbital rotations. Similar results apply for gradients of energies derived using perturbation theory.
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