First‐Order geometrical response equations for state‐averaged multiconfigurational self‐consistent field (SA‐MCSCF) wave functions
First‐Order geometrical response equations for state‐averaged multiconfigurational self‐consistent field (SA‐MCSCF) wave functions
复制标题
状态平均多构型自洽场 (SA-MCSCF) 波函数的一阶几何响应方程
DOI：
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发表时间：
1991
期刊：
影响因子：
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通讯作者：
J. Simons
中科院分区：
文献类型：
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作者：
Keld L. Bak;J. Boatz;J. Simons
推导了用于态平均多组态自洽场（SA-MCSCF）计算的一阶几何响应方程。这种推导是进行通过从第一原理到最终的工作方程适合于计算机实现。最后的方程表示，使能量和波函数必须知道只有为internalSA-MCSCF状态。在推导中，特殊但重要的情况下，两个或两个以上的内部状态具有相同的权重因子的处理方式与所有其他情况完全一致。除了引入简单易解的额外方程外，两个或多个内部状态具有相等权重因子的情况不会引入新的复杂性。
The first-order geometrical response equations for a state-averaged multiconfigurational self-consistent field (SA-MCSCF) calculation are derived. This derivation is carried through from first principles to final working equations suited for computer implementation. The final equations are expressed such that the energies and wave functions must be known only for the internalSA-MCSCF states. In the derivation, the special but important case where two or more internal states have equal weighting factors is treated in a manner fully consistent with all other cases. Except for introducing extra equations that are straightforward to solve, the case where two or more internal states have equal weighting factors introduces no new complications.