Novel charge embedding scheme for Extended Symmetry-Adapted Perturbation Theory (XSAPT)

被引：0
|
作者：
Liu, Kuan-Yu [1 ]
Lao, Ka Un [1 ,2 ]
Herbert, John [1 ]
机构：
[1] Ohio State Univ, Chem & Biochem, Columbus, OH 43210 USA
[2] Cornell Univ, Chem & Chem Biol, Ithaca, NY USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2019年 / 257卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
35
引用
收藏
页数：1
相关论文
共 50 条
  • [21] Overcoming Artificial Multipoles in Intramolecular Symmetry-Adapted Perturbation Theory
    Luu, Du
    Patkowski, Konrad
    JOURNAL OF PHYSICAL CHEMISTRY A, 2023, 127 (01): : 356 - 377
  • [22] Helium dimer potential from symmetry-adapted perturbation theory
    Williams, HL
    Korona, T
    Bukowski, R
    Jeziorski, B
    Szalewicz, K
    CHEMICAL PHYSICS LETTERS, 1996, 262 (3-4) : 431 - 436
  • [23] COMMENT ON SYMMETRY-ADAPTED PERTURBATION THEORIES
    CHIPMAN, DM
    CHEMICAL PHYSICS LETTERS, 1976, 40 (01) : 147 - 149
  • [24] Symmetry-adapted perturbation theory based on density functional theory for noncovalent interactions
    Jansen, Georg
    WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2014, 4 (02) : 127 - 144
  • [25] Fault-Tolerant Quantum Algorithm for Symmetry-Adapted Perturbation Theory
    Cortes, Cristian L.
    Loipersberger, Matthias
    Parrish, Robert M.
    Morley-Short, Sam
    Pol, William
    Sim, Sukin
    Steudtner, Mark
    Tautermann, Christofer S.
    Degroote, Matthias
    Moll, Nikolaj
    Santagati, Raffaele
    Streif, Michael
    PRX QUANTUM, 2024, 5 (01):
  • [26] Benchmarking Swaths of Intermolecular Interaction Components with Symmetry-Adapted Perturbation Theory
    Masumian, Ehsan
    Boese, A. Daniel
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, 20 (01) : 30 - 48
  • [27] Intermolecular symmetry-adapted perturbation theory study of large organic complexes
    Hesselmann, Andreas
    Korona, Tatiana
    JOURNAL OF CHEMICAL PHYSICS, 2014, 141 (09):
  • [28] Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory
    Hohenstein, Edward G.
    Sherrill, C. David
    JOURNAL OF CHEMICAL PHYSICS, 2010, 133 (01):
  • [29] Linear-scaling symmetry-adapted perturbation theory with scaled dispersion
    Maurer, Simon A.
    Beer, Matthias
    Lambrecht, Daniel S.
    Ochsenfeld, Christian
    JOURNAL OF CHEMICAL PHYSICS, 2013, 139 (18):
  • [30] Frozen core and effective core potentials in symmetry-adapted perturbation theory
    Patkowski, Konrad
    Szalewicz, Krzysztof
    JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (16):
12345