Excited state calculations using multiconfiguration pair-density functional theory: Successes and challenges

被引:0
|
作者
Sharma, Prachi [1 ]
Bernales, Varinia [1 ]
Truhlar, Donald [2 ]
Gagliardi, Laura [2 ]
机构
[1] Univ Minnesota, Chem, Minneapolis, MN USA
[2] Univ Minnesota, Dept Chem, 207 Pleasant St SE, Minneapolis, MN 55455 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
313-COMP
引用
收藏
页数:1
相关论文
共 50 条
  • [1] Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory
    Lykhin, Aleksandr O.
    Truhlar, Donald G.
    Gagliardi, Laura
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 17 (12) : 7586 - 7601
  • [2] Multiconfiguration Pair-Density Functional Theory
    Sharma, Prachi
    Bao, Jie J.
    Truhlar, Donald G.
    Gagliardi, Laura
    ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 72, 2021, 72 : 541 - 564
  • [3] Multiconfiguration Pair-Density Functional Theory
    Li Manni, Giovanni
    Carlson, Rebecca K.
    Luo, Sijie
    Ma, Dongxia
    Olsen, Jeppe
    Truhlar, Donald G.
    Gagliardi, Laura
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (09) : 3669 - 3680
  • [4] Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory
    Mitra, Abhishek
    Hermes, Matthew R. R.
    Gagliardi, Laura
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, 19 (12) : 3498 - 3508
  • [5] Multiconfiguration pair-density functional theory: A promising new tool for excited-state chemistry
    Hoyer, Chad
    Ghosh, Soumen
    Sonnenberger, Andrew
    Ma, Dongxia
    Olsen, Jeppe
    Truhlar, Donald
    Gagliardi, Laura
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251
  • [6] Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN
    Bao, Jie J.
    Gagliardi, Laura
    Truhlar, Donald G.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 19 (44) : 30089 - 30096
  • [7] Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory
    Wu, Dihua
    Zhou, Chen
    Bao, Jie J.
    Gagliardi, Laura
    Truhlar, Donald G.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2022, 18 (04) : 2199 - 2207
  • [8] Global Hybrid Multiconfiguration Pair-Density Functional Theory
    Mostafanejad, Mohammad
    Liebenthal, Marcus Dante
    DePrince, A. Eugene, III
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2020, 16 (04) : 2274 - 2283
  • [9] Analytic gradients for state-averaged multiconfiguration pair-density functional theory
    Scott, Thais R.
    Hermes, Matthew R.
    Sand, Andrew M.
    Oakley, Meagan S.
    Truhlar, Donald G.
    Gagliardi, Laura
    JOURNAL OF CHEMICAL PHYSICS, 2020, 153 (01):
  • [10] Active Space Dependence in Multiconfiguration Pair-Density Functional Theory
    Sharma, Prachi
    Truhlar, Donald G.
    Gagliardi, Laura
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018, 14 (02) : 660 - 669