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Cheng Lan
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Coupled-cluster techniques for computational chemistry: The CFOUR program package
DA Matthews, L Cheng, ME Harding, F Lipparini, S Stopkowicz, TC Jagau, ...
The Journal of Chemical Physics 152 (21), 2020
4782020
Making four-and two-component relativistic density functional methods fully equivalent based on the idea of “from atoms to molecule”
D Peng, W Liu, Y Xiao, L Cheng
The Journal of chemical physics 127 (10), 2007
2382007
Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian
L Cheng, J Gauss
The Journal of chemical physics 135 (8), 2011
1702011
Bond dissociation energies for diatomic molecules containing 3d transition metals: benchmark scalar-relativistic coupled-cluster calculations for 20 molecules
L Cheng, J Gauss, B Ruscic, PB Armentrout, JF Stanton
Journal of chemical theory and computation 13 (3), 1044-1056, 2017
962017
The Simplest Criegee Intermediate (H2CO–O): Isotopic Spectroscopy, Equilibrium Structure, and Possible Formation from Atmospheric Lightning
MC McCarthy, L Cheng, KN Crabtree, O Martinez Jr, TL Nguyen, ...
The Journal of Physical Chemistry Letters 4 (23), 4133-4139, 2013
942013
Four-component relativistic theory for nuclear magnetic shielding constants: Critical assessments of different approaches
Y Xiao, W Liu, L Cheng, D Peng
The Journal of chemical physics 126 (21), 2007
892007
An atomic mean-field spin-orbit approach within exact two-component theory for a non-perturbative treatment of spin-orbit coupling
J Liu, L Cheng
The Journal of Chemical Physics 148 (14), 2018
852018
Four-component relativistic theory for nuclear magnetic shielding: Magnetically balanced gauge-including atomic orbitals
L Cheng, Y Xiao, W Liu
The Journal of chemical physics 131 (24), 2009
852009
Benchmark calculations of K-edge ionization energies for first-row elements using scalar-relativistic core–valence-separated equation-of-motion coupled-cluster methods
J Liu, D Matthews, S Coriani, L Cheng
Journal of chemical theory and computation 15 (3), 1642-1651, 2019
762019
Performance of delta-coupled-cluster methods for calculations of core-ionization energies of first-row elements
X Zheng, L Cheng
Journal of chemical theory and computation 15 (9), 4945-4955, 2019
742019
Exact two-component relativistic theory for nuclear magnetic resonance parameters
Q Sun, W Liu, Y Xiao, L Cheng
The Journal of chemical physics 131 (8), 2009
682009
Four-component relativistic theory for NMR parameters: Unified formulation and numerical assessment of different approaches
L Cheng, Y Xiao, W Liu
The Journal of chemical physics 130 (14), 2009
642009
Two-component relativistic coupled-cluster methods using mean-field spin-orbit integrals
J Liu, Y Shen, A Asthana, L Cheng
The Journal of Chemical Physics 148 (3), 2018
582018
Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian
L Cheng, J Gauss
The Journal of chemical physics 134 (24), 2011
552011
Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods
L Cheng, F Wang, JF Stanton, J Gauss
The Journal of chemical physics 148 (4), 2018
502018
A spin-adapted size-extensive state-specific multi-reference perturbation theory. I. Formal developments
S Mao, L Cheng, W Liu, D Mukherjee
The Journal of Chemical Physics 136 (2), 2012
482012
Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods
J Liu, L Cheng
Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (6), e1536, 2021
442021
Analytic energy derivatives in relativistic quantum chemistry
L Cheng, S Stopkowicz, J Gauss
International Journal of Quantum Chemistry 114 (17), 1108-1127, 2014
442014
Exact two-component equation-of-motion coupled-cluster singles and doubles method using atomic mean-field spin-orbit integrals
A Asthana, J Liu, L Cheng
The Journal of chemical physics 150 (7), 2019
422019
Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach
L Cheng, J Gauss, JF Stanton
The Journal of Chemical Physics 139 (5), 2013
422013
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