Search Results for "open-shell" - Page 4
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Showing 611 open source projects for "open-shell"
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Quantum Information Toolkit is a comprehensive, easy-to-use interactive numerical toolkit for quantum information and computing, available for both MATLAB and Python.
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Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages.
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VISTAS (VCSEL Integrated Spatio-Temporal Advanced Simulator) is a highly efficient 2D, time-domain Vertical-Cavity Surface-Emitting Laser (VCSEL) model aimed at optimizing entire optical links.
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EVAlgebra - Clifford algebra calculator
A simple Clifford algebra calculator
EVAlgebra , symbolic Clifford algebra calculator (geometric algebra) , is an Eigenmath adaptation. EVAlgebra support space dimension from 1 to 4 with arbitrry signature. It is fully documented at evalgebra.org. You may write your own scripts to resolve specific problem. -
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wxProdOp
NMR Product Operator Calculator
The program does nmr product operator calculations for one, two, three and four spins. Receiver phase cycling is possible in conjunction with pulse phase cycling to simulate coherence pathway selection. An extensive manual and help files are included. Currently running under Linux and Windows. -
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SWAT-EM
Specific Winding Analyse Tool for Electrical Machines
SWAT-EM is a software for designing and analyzing of windings systems for electrical machines. Currently supported are rotating field windings (permanent-magnet motors, induction motors, synchronout reluctance motors) with any number of phases. This can be distributed full pitch winding, distributed fractional slot winding or tooth-coil winding. -
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Gpredict
Real time satellite tracking and orbit prediction
Gpredict is a real-time satellite tracking and orbit prediction application. Gpredict can track an unlimited number of satellites and display the data in tables and various graphical view. -
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OS X Portable Applications
Portable OS X FOSS applications
OS X FOSS portable applications are packaged so you can carry around on any portable device, USB thumb drive, iPod, portable hard drive, memory card, other portable device (or also on your internal hard disk), taking your preferences with you. -
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F3DM
Finite Element Method on 3D Meshes
f3dmlib is a FEM library that can read, write and analyse 3D tetrahedral meshes, minimize a given functional, and refine the resulting meshes. The minimization is parallelized with OpenMP. Three main features in unstable 1.8.x version (available via GIT): quadratic elements, periodic boundary conditions, and the solver for scalar and electromagnetic wave equations. f3dmgeom is a collection of a few simple tools for creating surface meshes for tetgen. It can handle simple geometries only. -
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APBS
Biomolecular electrostatics software
This software has moved to http://www.poissonboltzmann.org/. -
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calculate-curie
Calculates Curie temperature for honeycomb/hexagonal materials
Program to calculate Curie temperatures for hexagonal and honeycomb materials, as described in *2D ferromagnetism at finite temperatures under quantum scrutiny* by *Joren Vanherck, Cihan Bacaksiz, Bart Sorée, Milorad V. Milošević and Wim Magnus*. -
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Rocstar Multiphysics Application
Parallel coupled multiphysics simulation application
Rocstar is a multiphysics simulation application designed to do fluid-structure interaction (FSI) across moving, reacting interfaces. Rocstar couples multiple domain-specific simulation packages and disparately discretized domains and provides several simulation-supporting services including conservative and accurate data transfer, surface propagation, and parallel I/O. Rocstar is MPI parallel and routinely executes large simulations on massively parallel platforms. Rocstar was originally... -
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C++QED
A framework for simulating open quantum dynamics
C++QED is an application-programming framework for simulating open quantum dynamics in general. It has demonstrated the ability to simulate full Master equation of up to several thousand, and quantum trajectories of up to several hundred thousand dimensions. The basic idea is to allow users to build arbitrarily complex interacting quantum systems out of free subsystems and interactions (elements), and simulate their time evolution with a number of available time-evolution drivers. ... -
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QMForge reads output from various quantum mechanical calculations and provides tools for analyzing these results. Specifically, population (Mulliken and C-squared), fragment, and charge decomposition analyses are available. See https://qmforge.net for more info.
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NtuplizeAMSFiles
Create customized DST from AMS data files
Create customized DST from AMS data files -
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easy-dhpsf
GUI for fitting 3D single-molecule images using the double-helix PSF
This package of MATLAB routines with accompanying GUI allows scientific users to measure the 3D location of single molecules when using the double-helix point spread function (DH-PSF) widefield microscope. Version 2 also includes code that facilitates combining localization data from two spectral channels using a locally-weighted quadratic 3D registration function Features - Double-Gaussian estimator is calibrated via an axial scan of bright immobile fluorescent emitters (e.g. beads) -... -
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LaueTools
open source python packages for X-ray MicroLaue Diffraction analysis
LaueTools is an open-source project for white beam Laue x-ray microdiffraction data analysis including tools in image processing, peaks searching & indexing, crystal structure solving (orientation & strain) and data & grain mapping visualisation. Python 3 Code and new features are now at: https://gitlab.esrf.fr/micha/lauetools -
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Xoptfoil
Airfoil optimization with Xfoil
Airfoil optimization using the highly-regarded Xfoil engine for aerodynamic calculations. Starting with a seed airfoil, Xoptfoil uses particle swarm, genetic algorithm and direct search methodologies to perturb the geometry and maximize performance. The user selects a number of operating points over which to optimize, desired constraints, and the optimizer does the rest. -
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iTides
an internal tide generation GUI (in Matlab)
With the support of the NSF and ONR over the past few years we have developed a MATLAB tool that calculates the internal wave field generated by barotropic tidal flow of a nonlinearly stratified fluid past any arbitrary two-dimensional topography of finite extent You can download a recent version as a .zip file or get up-to-date version via the svn version (svn checkout svn://svn.code.sf.net/p/itides/svn/trunk itides-svn). -
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Jam--Nuclear Physics Data Acquisition
Java-based nuclear physics data acquisition.
This project now lives at https://github.com/dwvisser/jam-daq-code/ Jam is an easy-to-use self-contained data acquisition and analysis system for VME-based (or CAMAC-based) nuclear physics experiments. Jam has an easy, standard GUI for taking and sorting multi-parameter event-based data into 1-d and 2-d histograms. -
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AnharmoniCAOS
Cagliari-Orsay model for anharmonic molecular spectra in 2nd order PT
Given dynamical coefficients and/or derivatives of the ionic potential with respect to normal (harmonic) vibrational modes, compute anharmonic energies and electric dipole-permitted transitions and intensities using nearly-degenerate perturbation theory (i.e. properly accounting for Fermi and Darling-Dennison resonances). -
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A command-line tool for numerical reconstruction of digital holograms (formerly known as "HoloPlay")
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QualityControlForRadiology
QC tests and patient doses from radiodiagnostic XRay equipment
This software performs various quality control tests for XRay devices used in radiography, mammography, fluoroscopy and CT such as: HVL/tube filtration, high voltage, exposure time, tube output, MTF calculations, film sensitometry, AEC devices and more. It also compute patient doses using an external program based on the GEANT4 simulation toolkit. This program is found here: https://sourceforge.net/projects/doseinhumanbody/ Read the "README" file for details. Source code and... -
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Finite Transform Library
A Library is for Finite Transforms
The Library is for Finite Transforms such as the Number Theoretic Transform (NTT) and Finite Radon Transform (FRT). Current modules include NTTW for NTTs with high resolution (microsecond) timing, basic array and imaging. The transforms are optimised for performance. -
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DoseInHumanBody
Patient dose from medical X-ray and other sources
DHPRE software uses Geant4 simulation toolkit for computing organ doses, effective dose and lifetime atributable cancer risk for humans exposed to external radiation field. It is mainly used for patients undergoing X-ray examinations such as radiography, mammography, dental panoramic and CT but can be used for any kind of radiations. INTERFACE is a small program to compute the correction to dosimeter reading when used in conditions other than the calibration ones. This package does not...
