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    JCC
    1998
    57views more  JCC 1998»
    Performance of parallel TURBOMOLE for density functional calculations
    14 years 9 months ago
    Performance of parallel TURBOMOLE for density functional calculations
    Download  www.public.iastate.edu
    Malte Von Arnim, Reinhart Ahlrichs
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    JCC
    2007
    79views more  JCC 2007»
    Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations
    14 years 9 months ago
    Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations
    Download  rsc.anu.edu.au
    Abstract: A hybrid quantum mechanical/molecular mechanical (QM/MM) potential energy function with HartreeFock, density functional theory (DFT), and post-HF (RIMP2, MP2, CCSD) capab...
    H. Lee Woodcock III, Milan Hodoscek, Andrew T. B. ...
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    JCC
    2008
    67views more  JCC 2008»
    Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants
    14 years 9 months ago
    Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants
    Download  ihome.ust.hk
    : We perform a systematic examination on the dependence of the calculated nuclear magnetic shielding constants on the chosen geometry for a selective set of density functional meth...
    Ying Zhang, Xin Xu, Yijing Yan
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    JCC
    2007
    151views more  JCC 2007»
    New parallel algorithm for MP2 energy gradient calculations
    14 years 9 months ago
    New parallel algorithm for MP2 energy gradient calculations
    Download  www.public.iastate.edu
    Abstract: A new parallel algorithm has been developed for calculating the analytic energy derivatives of full accuracy second order Møller-Plesset perturbation theory (MP2). Its m...
    Kazuya Ishimura, Peter Pulay, Shigeru Nagase
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    JCC
    2008
    131views more  JCC 2008»
    An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations
    14 years 9 months ago
    An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations
    Download  www.wag.caltech.edu
    : Quantum Monte Carlo (QMC) calculations require the generation of random electronic configurations with respect to a desired probability density, usually the square of the magnitu...
    Daniel R. Fisher, David R. Kent IV, Michael T. Fel...
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