Analytic first and second derivatives for the CCSDT-n (n = 1-3) models : a first step towards the efficient calculation of ccsdt properties
Analytic first and second derivatives for the CCSDT-n (n = 1-3) models : a first step towards the efficient calculation of ccsdt properties
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CCSDT-n (n = 1-3) 模型的解析一阶和二阶导数：高效计算 ccsdt 属性的第一步
DOI：
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发表时间：
2000
期刊：
影响因子：
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通讯作者：
J. Stanton
中科院分区：
文献类型：
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作者：
J. Gauss;J. Stanton
对闭壳系统进行了能量一阶导数和二阶导数的解析
Analytic first and second derivatives of the energy are implemented for closed-shell systems described by the
CCSDT-n (n=1, 1b, 2 and 3) and CC3 electron correlation models. A detailed discussion of the
computational requirements of these calculations is given, along with diagrammatic formulas for all relevant
quantities. The method is applied to calculate the nuclear magnetic shielding of H2O, CO and N2O and the
structure and properties of propadienylidene.