4 papers
Unified MPI Parallelization of Wave Function Methods: iCIPT2 as a Showcase
Qingpeng Wang, Ning Zhang, Wenjian Liu
The integration of quantum chemical methods with high-performance computing is indispensable for handling large systems with modest accuracy or even small systems but with high acc…
MetaWave: A Platform for Unified Implementation of Nonrelativistic and Relativistic Wavefunctions
Ning Zhang, Qingpeng Wang, Wenjian Liu
\texttt{MetaWave} is a C++ template-based architecture designed for unified implementation of nonrelativistic and relativistic wavefunction-based quantum chemical methods. It is hi…
SDSPT2s: SDSPT2 with Selection
Yibo Lei, Yang Guo, Bingbing Suo +1
As an approximation to SDSCI [static-dynamic-static (SDS) configuration interaction (CI), a minimal MRCI; Theor. Chem. Acc. 133, 1481 (2014)], SDSPT2 [Mol. Phys. 115, 2696 (2017)]…
QUEST\#4X: an extension of QUEST\#4 for benchmarking multireference wavefunction methods
Yangyang Song, Ning Zhang, Yibo Lei +2
Given a number of datasets for evaluating the performance of single reference methods for the low-lying excited states of closed-shell molecules, a comprehensive dataset for assess…