nwchem

There are 19 repositories under nwchem topic.

  • nwchemgit/nwchem

    NWChem: Open Source High-Performance Computational Chemistry

    Language:Fortran51742382163

  • JannickWeisshaupt/OpenDFT

    Open source graphical interface to various DFT/Quantum chemistry codes

    Language:Python18575

  • FriendsofECCE/ECCE

    The purpose of this repo is to allow continued development of the Extensible Computational Chemistry Environment (ECCE) which used to be maintained by the PNNL

    Language:C910415

  • alejandrogallo/sisi4s

    Massively parallel electronic structure code for experimentation

    Language:C++4301

  • jeffhammond/nwchem

    NWChem: Open Source High-Performance Computational Chemistry

    Language:Fortran4312

  • SoumenChem/semiemp

    SEMIEMP:Open source code for semiempirical qunatum chemistry calculations

    Language:Fortran4210

  • SoumenChem/Chebyshev

    Chebyshev propagator for RT-TDDFT module in NWChem

    Language:Fortran3201

  • jarvist/NWCHEM-examples

    YOU ARE IN A MAZE OF TWISTY LITTLE FORTRAN-FLAGS, ALL ALIKE.

    Language:Shell2302

  • rangsimanketkaew/Auto-NWChem

    Automated compilation of NWChem on RHEL, CentOS, and Ubuntu.

    Language:Shell2311

  • schneiderfelipe/marathon

    Run sets of computational chemistry calculations in batch.

    Language:Shell2131

  • zaid-shekhani/NMR_Chemical_Shift-Automation

    Automated NMR Chemical Shift Calculation

    Language:Python2001

  • ohlincha/ECCE

    The purpose of this repo is to allow continued development of the Extensible Computational Chemistry Environment (ECCE) which used to be maintained by the PNNL

    Language:C1271

  • ResearchIT/nwchem

    Singularity Recipe for NWChem

    Language:Roff170

  • schneiderfelipe/jiujitsu

    Easily submit job inputs to different clusters.

    Language:Shell112

  • xomachine/nwparser

    NWChem output parser

    Language:Nim120

  • CS76/1JCH

    Statistical model(s) for the prediction of NMR one-bond proton-carbon coupling constants to aid in computer assisted structure elucidation. The models are based on quantitative structure property descriptors calculated from mined literature data. Predictions were benchmarked against one-bond proton-carbon values computed via a quantum-mechanical approach by NWChem. A web based java application is developed embedding the developed prediction model(s). This web application completely automates the process of extraction of data from NWChem log files and the use the data for the one-bond coupling-constants prediction.

    Language:HTML0200

  • lukasbaldauf/ensemble-average-q

    Create ensemble-average partial charge input files for NWChem compatible with the GLYCAM force field.

    Language:Python0100

  • xomachine/O4erednik

    Queue for quantum chemistry software.

    Language:Python0201

  • xomachine/gabedit

    A fork from original gabedit repository at sourceforge with better NWChem support

    Language:C20