CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS
CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS
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DOI：
10.1080/00268977000101561
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发表时间：
1970-01-01
影响因子：
1.7
通讯作者：
BERNARDI, F
中科院分区：
文献类型：
--
作者：
BOYS, SF;BERNARDI, F
一种新的直接差分方法计算分子相互作用的基础上的双变分互相关处理，以及特殊的方法平衡的其他错误。看来，这些新的功能可以给一个强大的相互作用能的误差减少，他们似乎是特别适合于计算的重要区域附近的最低energy.It已被普遍接受，这个问题是由未解决的困难和关系的新方法，这些明显的困难进行了分析。
A new direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors. It appears that these new features can give a strong reduction in the error of the interaction energy, and they seem to be particularly suitable for computations in the important region near the minimum energy.It has been generally accepted that this problem is dominated by unresolved difficulties and the relation of the new methods to these apparent difficulties is analysed here.