Caricato Marco, Trucks Gary W, Frisch Michael J
Gaussian, Inc., 340 Quinnipiac Street, Bldg. 40, Wallingford, Connecticut 06492.
J Chem Theory Comput. 2010 Jul 13;6(7):1966-70. doi: 10.1021/ct100111w. Epub 2010 Jun 10.
The solution of the equation of motion coupled cluster singles and doubles problem, that is finding the lowest lying electronic transition energies and properties, is fundamentally a large non-Hermitian matrix diagonalization problem. We implemented and compared three variants of the widely diffuse generalized Davidson algorithm, which iteratively finds the lowest eigenvalues and eigenvectors of such a matrix. Our numerical tests, based on different molecular systems, basis sets, state symmetries, and reference functions, demonstrate that the separate evaluation of the left- and right-hand eigenvectors is the most efficient strategy to solve this problem considering storage, numerical stability, and convergence rate.
运动方程耦合簇单双激发问题的求解，即寻找最低电子跃迁能量和性质，从根本上说是一个大型非厄米矩阵对角化问题。我们实现并比较了广泛使用的广义戴维森算法的三种变体，该算法迭代地找到此类矩阵的最低特征值和特征向量。我们基于不同分子体系、基组、态对称性和参考函数的数值测试表明，考虑到存储、数值稳定性和收敛速度，分别评估左右特征向量是解决该问题最有效的策略。
