Sciweavers

    57 search results - page 1 / 12
    » Performance of parallel TURBOMOLE for density functional cal...
    Sort
    View
    JCC
    1998
    57views more  JCC 1998»
    Performance of parallel TURBOMOLE for density functional calculations
    14 years 10 months ago
    Performance of parallel TURBOMOLE for density functional calculations
    Download  www.public.iastate.edu
    Malte Von Arnim, Reinhart Ahlrichs
    claim paper
    Read More »
    JCC
    2007
    79views more  JCC 2007»
    Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations
    14 years 10 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. ...
    claim paper
    Read More »
    JCC
    2008
    67views more  JCC 2008»
    Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants
    14 years 10 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
    claim paper
    Read More »
    84
    Voted
    JCC
    2007
    151views more  JCC 2007»
    New parallel algorithm for MP2 energy gradient calculations
    14 years 10 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
    claim paper
    Read More »
    84
    Voted
    JCC
    2008
    131views more  JCC 2008»
    An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations
    14 years 10 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...
    claim paper
    Read More »
    Explore & Download
    Proceedings Preprints Top 5 Ranked Papers Publications Books Software Tutorials Presentations Lectures Notes Datasets
    Productivity Tools
    International On-screen Keyboard Graphical Social Symbols OCR Text Recognition CSS3 Style Generator Web Page to PDF Web Page to Image PDF Split PDF Merge Latex Equation Editor Sci2ools
    Document Tools
    PDF to Text PDF to Postscript PDF to Thumbnails Excel to PDF Word to PDF Postscript to PDF PowerPoint to PDF Latex to Word Repair Corrupted PDF
    Image Tools
    JPG to PS JPG to PDF Extract Images from PDF Image Converter
    Sciweavers
    About Community Cookies Privacy Policy Terms of Use

    Copyright © Sciweavers LLC, 2009-2025, USA.