We have used diffusion Monte Carlo (DMC) to perform calculations on the L7 benchmark set. DMC is a stochastic numerical integration scheme in real-space and part of a larger set of quantum Monte Carlo methods. The L7 set was designed to test the ability of electronic structure methods to include dispersive interactions. While the agreement between DMC and quantum-chemical state-of-the-art methods is excellent for some of the structures, there are significant differences in others. In contrast to wavefunction-based quantum chemical methods, DMC is a first-principle many-body method with the many-body wavefunction evolving in real space. It includes explicitly all electron–electron interactions and is relatively insensitive to the size of the basis set.

中文翻译：

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L7基准集中大型非共价复合物的量子蒙特卡洛基准

我们已经使用扩散蒙特卡洛（DMC）对L7基准集执行计算。DMC是实空间中的随机数值积分方案，是较大的一组量子蒙特卡洛方法的一部分。L7套件旨在测试电子结构方法包括色散相互作用的能力。虽然DMC和量子化学最新方法之间的协议对于某些结构而言是极好的，但在其他结构上却存在显着差异。与基于波函数的量子化学方法相反，DMC是第一原理多体方法，其多体波函数在真实空间中演化。它明确包含所有电子相互作用，并且对基集的大小相对不敏感。