Search Results for "open-shell" - Page 5

SciDAVis is a user-friendly data analysis and visualization program primarily aimed at high-quality plotting of scientific data. It strives to combine an intuitive, easy-to-use graphical user interface with powerful features such as Python scriptability.

A collection of codes that allow a user to store and use data on quantum levels in a system such as an atom, molecule, or nucleus.

Tcl/Tk support for the EPICS control system along with EPICS aware megawidgets. Note that as of September 27, 2023, development and new releases of this project will occur on github. See: https://github.com/FRIBDAQ/EpicsTcl

NESSIE is a modern first-principle calculation software that can adequately address the need for ever-higher levels of numerical accuracy and high-performance in large-scale electronic structure simulations, as well as pioneer the fundamental study of quantum many-body effects in a large number of emerging nanomaterials. NESSIE is an electronic structure code that uses a real-space FEM discretization and domain-decomposition (DD) to perform all-electron ground-state DFT and real-time...

Specfe is a graphical front end program intended to aid the use of the 'spec' data acquisition software. It can display interactive graphs of scanned data and present a user-friendly graphical interface to several of the more common spec commands.

Physics Simulation Software based on user sketchs running a pattern recognition agent, this app is able to animate a physics sketch, from a blackboard

...IMPORTANT FIXES in respect to base v2.0.0 version: v.2.5.0 introduces the Differential Attenuation and Cube Viewer utilities, and migrates user database to *.json files v2.4.3 fixes a with K element in the fit-approx method v2.4.3 fixes and issue where saving plots with fit-approx or a auto-wizard could freeze the software v2.4.2 introduces Image Viewer to Mosaic v2.4.1 fixes an issue in merging H5 or EDF datasets with Mosaic Full changelog at https://linssab.github.io/history X-Ray Fluorescence Imaging Software for Multiple Samples is an open source software to manipulate and study macro-X-Ray Fluorescence (MA-XRF) datasets. XISMuS also works as a sample management tool, where you can easily change between datasets (samples) and compare, cross-interact and normalize them.

CompPad is a LibreOffice extension that provides live mathematical and engineering calculations within a Writer document. It is intended to provide a free / open-source alternative to Mathcad .

Axiom is a computer algebra system. It consists of an interpreter, a compiler and a library of algorithms. Axiom is an excellent research platform as well as a useful tool for scientific programming.

OFELI (Object Finite Element LIbrary) is a library of finite element C++ classes for multipurpose development of finite element software. It is intended for teaching, research and industrial developments as well.

'isotope' is a small command-line utility to calculate the isotope pattern for a given chemical formula. It allows to run calculations interactively, in batch mode, via the command line, or (using a webserver) via a web interface.

bruread is a program to read and display NMR data in the Bruker XWIN-NMR format. The program has a command-line interface and a graphic display based on gnuplot. - Note that this is only an NMR spectrum *viewer*, not a full-fledged data evaluation suite

cdfread is a program for people wirking with mass spectrometry datasets. cdfread implements the routines to read mass spectra and mass chromatograms from data files in netCDF ("Andi-MS") format. Centroid and profile data are supported.

Visible emission spectra processing utility.

MesoRD is a stochastic and deterministic simulator of coupled chemical reactions and diffusions in space.

Quantum Information Toolkit is a comprehensive, easy-to-use interactive numerical toolkit for quantum information and computing, available for both MATLAB and Python.

It is an open source scientific library that is focused on multi-agent simulations on graphs. It prepares basic toolkit for agents, models, timers, graphs, nodes and edges. It is also accompanied with tools for data processing.

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.

Towhee is a Monte Carlo molecular simulation code originally designed for the prediction of fluid phase equilibria using atom-based force fields and the Gibbs ensemble with particular attention paid to algorithms addressing molecule conformation sampling.

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.

Wcalc is a powerful arbitrary-precision calculator. It has standard functions (sin, asinh, logtwo, floor, etc), many pre-defined constants (pi, e, c, etc.), variables, "active" variables, command history, and hex/octal/binary i/o, conversions, and more

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.

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.

Diffraction contrast tomography code base, as developed by researchers from beamline ID19 of the ESRF, Grenoble, France, and Manchester University, UK.