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Tags: ab initio

Resources (1-20 of 37)

  1. ABINIT

    13 May 2004 | Tools | Contributor(s): Amritanshu Palaria, Xufeng Wang, Benjamin P Haley, Matteo Mannino, Gerhard Klimeck

    Run the community code ABINIT for electronic structure calculations under density functional theory through a convenient graphical user interface

    http://nanohub.org/resources/ABINIT

  2. CNDO/INDO

    09 Oct 2007 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers

    Semi-empirical Molecular Orbital calculations.

    http://nanohub.org/resources/CNDO

  3. Matdcal

    30 Jan 2008 | Tools | Contributor(s): Kirk H. Bevan

    Non-equilibrium Green's Function Density Functional Theory Simulator

    http://nanohub.org/resources/Matdcal

  4. MIT Atomic Scale Modeling Toolkit

    15 Jan 2008 | Tools | Contributor(s): daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley

    Tools for Atomic Scale Modeling

    http://nanohub.org/resources/ucb_compnano

  5. nanoMATERIALS SeqQuest DFT

    04 Feb 2008 | Tools | Contributor(s): Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan

    DFT calculations of materials

    http://nanohub.org/resources/nmst_dft

  6. Northwestern University Initiative for Teaching Nanoscience

    12 Aug 2008 | Tools | Contributor(s): Baudilio Tejerina

    This package allows users to study and analyze of molecular properties using various electronic structure methods.

    http://nanohub.org/resources/nuitns

  7. QC-Lab

    14 Feb 2006 | Tools | Contributor(s): Baudilio Tejerina

    Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules

    http://nanohub.org/resources/qclab

  8. Theoretical Electron Density Visualizer

    01 Jul 2008 | Tools | Contributor(s): Baudilio Tejerina

    TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.

    http://nanohub.org/resources/tedvis

  9. UV/Vis Spectra simulator

    04 Mar 2008 | Tools | Contributor(s): Baudilio Tejerina

    This tool computes molecular electronic spectra.

    http://nanohub.org/resources/uvspec

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