NASA Ames Research Center Mail Stop 258-2, P.O. Box 1, Moffett Field, California 94035-0001, USA.
J Chem Phys. 2023 Feb 28;158(8):084801. doi: 10.1063/5.0135248.
We have developed a new program for carrying out improved internally contracted Multi-reference Configuration Interaction Singles and Doubles (icMRCISD) calculations. It is designed from the ground up to be used on distributed memory parallel computers. Tests show good scaling properties with the number of cores per node and the number nodes. This program features Gaussian basis sets with ℓ > 6; scalar special relativity via the spin-free method; convergence to C, D, or spherical electronic states; special code to determine Rydberg orbitals; both uncontracted and contracted MRCISD wavefunctions; one and two electron properties, including full spin-orbit matrix elements with the Breit interaction; analytic calculation of Born-Oppenheimer diagonal correction for multi-configuration Hartree-Fock wavefunctions; and analytic calculation of second order Born-Oppenheimer corrections for Hartree-Fock wavefunctions. The program can be obtained from software.nasa.gov.
我们开发了一个新的程序，用于执行改进的内部契约多参考组态相互作用单重态和双重态（icMRCISD）计算。它是从头开始设计的，用于分布式内存并行计算机。测试表明，它具有良好的扩展性，与每个节点的核数和节点数有关。该程序具有 ℓ > 6 的高斯基组；通过无自旋方法实现标量狭义相对论；收敛到 C、D 或球形电子态；特殊代码用于确定里德伯轨道；未缩合和缩合的 MRCISD 波函数；单电子和双电子性质，包括带有 Breit 相互作用的完整自旋轨道矩阵元；多组态 Hartree-Fock 波函数的 Born-Oppenheimer 对角修正的解析计算；以及 Hartree-Fock 波函数的二阶 Born-Oppenheimer 修正的解析计算。该程序可以从 software.nasa.gov 获得。
