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科研机构
北京大学 [5]
厦门大学 [2]
上海应用物理研究所 [1]
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期刊论文 [8]
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2017 [1]
2016 [2]
2015 [1]
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2012 [2]
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Performance of TD-DFT for Excited States of Open-Shell Transition Metal Compounds
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2017
Suo, Bingbing
;
Shen, Kaiyuan
;
Li, Zhendong
;
Liu, Wenjian
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浏览/下载：8/0
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提交时间：2017/12/03
DENSITY-FUNCTIONAL THEORY
MULTIREFERENCE PERTURBATION-THEORY
GAUSSIAN-BASIS SETS
GENERALIZED-GRADIENT-APPROXIMATION
CORRELATED MOLECULAR CALCULATIONS
CONFIGURATION-INTERACTION METHOD
POTENTIAL-ENERGY SURFACES
MODEL-SPACE COEFFICIENTS
COUPLED-CLUSTER METHOD
ANO BASIS-SETS
Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet Transitions
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016
Li, Zhendong
;
Liu, Wenjian
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浏览/下载：6/0
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提交时间：2017/12/03
DENSITY-FUNCTIONAL THEORY
COUPLED-CLUSTER METHOD
MULTIREFERENCE PERTURBATION-THEORY
MOLECULAR-EXCITATION ENERGIES
LINEAR-RESPONSE THEORY
WAVE-FUNCTION
PEPTIDE RADICALS
PROGRAM PACKAGE
ORBITAL THEORY
SPIN-DENSITY
iCI: Iterative CI toward full CI
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016
Liu, Wenjian
;
Hoffmann, Mark R.
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浏览/下载：4/0
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提交时间：2017/12/03
COUPLED-CLUSTER THEORY
MULTIREFERENCE PERTURBATION-THEORY
CONFIGURATION-INTERACTION METHOD
MANY-BODY PERTURBATION
GENERALIZED MOLLER-PLESSET
EXACT WAVE-FUNCTION
ELECTRON-PAIR APPROXIMATION
SIZE-EXTENSIVE MODIFICATION
MODEL-SPACE COEFFICIENTS
VALENCE-BOND METHOD
Photoelectron spectroscopy and theoretical studies of gaseous uranium hexachlorides in different oxidation states: UCl6q- (q=0-2)
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2015, 卷号: 142, 期号: 13, 页码: —
作者:
Su, J
;
Dau, PD
;
Liu, HT
;
Huang, DL
;
Wei, F
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浏览/下载：34/0
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提交时间：2015/12/09
MULTIPLY-CHARGED ANIONS
MULTIREFERENCE PERTURBATION-THEORY
2-ELECTRON VALENCE INDEXES
REPULSIVE COULOMB BARRIER
REFERENCE WAVE-FUNCTIONS
KOHN-SHAM ORBITALS
ELECTRONIC-STRUCTURE
FORCE-CONSTANTS
BASIS-SETS
INTERNUCLEAR DISTANCES
SDS: the 'static-dynamic-static' framework for strongly correlated electrons
期刊论文
theoretical chemistry accounts, 2014
Liu, Wenjian
;
Hoffmann, Mark R.
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浏览/下载：5/0
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提交时间：2015/11/10
Strongly correlated electrons
Static-dynamic-static
Minimal MRCI
Multi-state multireference perturbation theory
MULTIREFERENCE PERTURBATION-THEORY
FULL CONFIGURATION-INTERACTION
COUPLED-CLUSTER METHOD
SIZE-EXTENSIVE MODIFICATION
CONTRACTED CI METHOD
MOLECULAR CALCULATIONS
EFFECTIVE-HAMILTONIANS
WAVE-FUNCTIONS
BASIS SETS
EXCITATIONS
Low-lying electronic states and their nonradiative deactivation of thieno[3,4-b]pyrazine: An ab initio study
期刊论文
http://dx.doi.org/10.1063/1.4770229, 2012
Guo, Xugeng
;
Cao, Zexing
;
曹泽星
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浏览/下载：9/0
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提交时间：2013/12/12
MULTIREFERENCE PERTURBATION-THEORY
REFERENCE WAVE-FUNCTIONS
SOLAR-CELLS
DENSITY
POLYMERS
PROGRAM
PHOTODYNAMICS
SIMULATION
COPOLYMERS
MOLECULES
Theoretical Investigations of Spin Orbit Coupling and Kinetics in Reaction W + NH3 -> N WH3
期刊论文
2012
Si, Yubing
;
Zhang, Weiwei
;
Zhao, Yi
;
赵仪
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浏览/下载：4/0
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提交时间：2013/04/22
TRANSITION-METAL CATIONS
MULTIREFERENCE PERTURBATION-THEORY
TRANSLATIONAL ENERGY-DEPENDENCE
DENSITY-FUNCTIONAL THEORY
PHASE ION CHEMISTRY
C-H ACTIVATION
2-STATE REACTIVITY
GAS-PHASE
AMMONIA ACTIVATION
THERMOCHEMICAL KINETICS
Magnetic coupling interaction under different spin multiplets in neutral manganese dimer: CASPT2 theoretical investigation
期刊论文
化学物理学快报, 2004
Wang, BW
;
Chen, ZD
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浏览/下载：1/0
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提交时间：2015/11/12
TRANSITION-METAL DIATOMICS
MULTIREFERENCE PERTURBATION-THEORY
DENSITY-FUNCTIONAL THEORY
RARE-GAS MATRICES
ELECTRONIC-STRUCTURE
MN CLUSTERS
MOLECULE
ENERGY
MN-2+
CRMN
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