二电子积分的带和不带Cholesky分解的黑箱通用二次自洽场程序
A black-box, general purpose quadratic self-consistent field code with and without Cholesky Decomposition of the two-electron integrals
摘要：
我们提出了一个二次收敛的自洽场（QCSCF）算法的基础上的自适应信任半径优化计划的限制开壳层Hartree-Fock（ROHF），限制Hartree-Fock（RHF），和无限制的Hartree-Fock（UHF）参考的实现。该算法可以利用双电子积分的Cholesky分解（CD）来计算更大的系统。QCSCF代码最重要的特性在于它的黑盒特性--这可能是一般用户所期望的最重要的特性。如所示的试点应用，它不需要一个调整的自洽场（SCF）参数（阻尼，Pulay的DIIS，和其他类似的技术）在难以收敛的分子。此外，它可以用来获得一个非常大腿收敛与扩展的基组-一种情况下，经常需要计算高阶分子性质-在标准SCF算法开始振荡。然而，即使使用QCSCF求解器也可能出现问题。在这方面，我们讨论了什么可能出错，重点是邻苯乙炔的多个超高频解决方案
英文摘要：
We present the implementation of a quadratically convergent Self-consistent field (QCSCF) algorithm based on an adaptive trust-radius optimization scheme for restricted open-shell Hartree-Fock (ROHF), restricted Hartree-Fock (RHF), and unrestricted Hartree-Fock (UHF) references. The algorithm can exploit Cholesky decomposition (CD) of the two-electron integrals to allow calculations on larger systems. The most important feature of the QCSCF code lies in its black-box nature -- probably the most important quality desired by a generic user. As shown for pilot applications, it does not require one to tune the self-consistent field (SCF) parameters (damping, Pulay's DIIS, and other similar techniques) in difficult-to-converge molecules. Also, it can be used to obtain a very thigh convergence with extended basis set - a situation often needed when computing high-order molecular properties - where the standard SCF algorithm starts to oscillate. Nevertheless, trouble may appear even with a QCSCF solver. In this respect, we discuss what can go wrong, focusing on the multiple UHF solutions of ortho-benzyne
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