多参考ENPT理论文章
Multi-Reference Epstein-Nesbet Perturbation Theory with Density Matrix Renormalization Group Reference Wavefunction
预印版提交至
Arxiv
{2019.9}
OpenMolcas文章“
OpenMolcas: From source code to insight
” 已被J. Chem. Theory Comput.接收
激发态梯度文章“
Analytical gradients and nonadiabatic couplings for the state-average density matrix renormalization group self-consistent field method
” 预印版提交至
Arxiv
{2019.6}
基于DMRG矩阵乘积态波函数的外收缩多参考组态相互作用算法发表在
J. Chem. Theory Comput. 14, 4747 (2018)