回复对“高斯基组中电子结构计算的原子势叠加初始猜测的高效实现”的评论
Reply to Comment on "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets"
- University of Helsinki（赫尔辛基大学）
- Vrije Universiteit Amsterdam（阿姆斯特丹自由大学）
- J. W. Goethe-Universität Frankfurt（法兰克福歌德大学）
机构由 AI 辅助整理，请以论文原文为准。
中文总结 AI 辅助
本文回复对 SAP 初始猜测高效实现论文的评论，澄清双电子积分建议基于可移植性，并指出单电子实现已存在且两种途径等价，SAP 有严格理论依据。
中文摘要 AI 辅助
我们回复 Surjuse、Deng、Asadchev 和 Valeev 对我们文章“高斯基组中电子结构计算的原子势叠加初始猜测的高效实现”[J. Chem. Phys. 152, 144105 (2020)] 的评论 [arXiv:2603.16989]。我们并不反对他们的工作，但指出他们似乎误解了我们原始摘要中的一项陈述：我们建议使用双电子积分代码计算原子势叠加（SAP）的矩阵元素，是基于可移植性的考虑，而非反对专门的单电子实现。事实上，这种实现已存在于现有代码中——例如在 Dirac 中，高斯 SAP 势在核吸引积分例程层面上与高斯有限核模型形式上不可区分。我们进一步指出，通过 Obara-Saika 拉普拉斯变换，两种途径都归结为相同的三高斯重叠核，并且 SAP 本身通过 Theophilou 关于球对称密度的定理及其 Nagy 的扩展，享有严格的理论依据。
英文摘要
We reply to the Comment by Surjuse, Deng, Asadchev, and Valeev [arXiv:2603.16989] on our article "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets" [J. Chem. Phys. 152, 144105 (2020)]. We do not disagree with their work, but point out that they appear to have misinterpreted a statement in our original abstract: our suggestion to evaluate the matrix elements of the superposition of atomic potentials (SAP) using two-electron integral code was made on grounds of portability rather than as a recommendation against a dedicated one-electron implementation. Such an implementation is in fact already available in existing codes - in Dirac, for example, where a Gaussian SAP potential is formally indistinguishable from a Gaussian finite-nucleus model at the level of the nuclear attraction integral routine. We further note that both routes reduce to the same three-Gaussian overlap kernel through the Obara-Saika Laplace transform, and that SAP itself enjoys a rigorous theoretical justification through Theophilou's theorem on spherical densities and its extensions by Nagy.
