ENERGY EXTRAPOLATION IN CI CALCULATIONS
ENERGY EXTRAPOLATION IN CI CALCULATIONS
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DOI：
10.1007/bf00555301
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发表时间：
1975-01-01
期刊：
影响因子：
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通讯作者：
PEYERIMHOFF, SD
中科院分区：
文献类型：
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作者：
BUENKER, RJ;PEYERIMHOFF, SD
讨论了一种外推大配置子空间CI能量的方法，并用一系列实例进行了说明。求解所选构型组的长期方程，同时以统计方式考虑子空间中剩余元素的影响。发展了判断外推技术可靠性的标准，并提出了证据，强调在获得激发能和势面结果时，需要超越截断CI计算的水平。
A method of extrapolating the CI energy of large configuration subspaces is discussed and illustrated in a series of examples. Secular equations for selected groups of configurations are solved, while the influence of the remaining elements in the subspace is accounted for in a statistical manner. Criteria for judging the reliability of the extrapolation technique are developed and evidence is presented underscoring the need to go beyond the level of truncated CI calculations in obtaining excitation energy and potential surface results.