Search Results for "atomic"

DISCUS is a set of programs to simulate the atomic structure of disordered materials and calculate experimental properties such as diffuse scattering or the atomic pair distribution function.

PLEASE NOTE ORBKIT HAS BEEN MOVED TO https://github.com/orbkit/orbkit orbkit is a parallel Python program package for post-processing wave function data extracted from output files of MOLPRO (Molden File Format), TURBOMOLE (AOMix file format), GAMESS-US, PROAIMS/AIMPAC (wfn/wfx file format), and Gaussian (Output File and Formatted Checkpoint File) output files. Futhermore, an interface to cclib, a parser for quantum chemical logfiles, is provided. If you use orbkit in your work,...

ANT.1D is a stand-alone quantum transport code for essentially one-dimensional setups described by tight-binding or ab initio Kohn-Sham Hamiltonians obtained from other codes working with atomic basis sets (Gaussian, Crystal,SIESTA). Interfaces with Crystal and Gaussian codes are available. Electrodes are described either by nanowires of finite thickness or Bethe lattice electrodes.

This program allows to perform a structural cluster analysis of atomic trajectories obtained, e.g., from molecular dynamics simulations. At variance with other approaches, it is possible to analyse also processes in solution, e.g., chemical reactions in liquid water, since the distance metric is based on a Permutation Invariant Vector (PIV) that is symmetric under exchange of identical atoms or molecules, including on the same footing both solute and solvent degrees of freedom. ...

Materials simulation software designed for studying atomic ordering, especially in alloys.

THE NEW, 11/7/2013 VERSION OF MOLCRUNCH IS HERE Molcrunch is an atomic or molecular electronic properties computational package. It provides Gaussian and Slater orbital support for SCF, MCSCF, and orthogonal or nonorthogonal orbital CI calculations. Its most sophisticated feature is a configuration manipulation CI package that provides symmetry filtering, orbital occupation selection, and a choice of many other wave function and/or basis characteristics.

The Blue Obelisk Data Repository lists many important chemoinformatics data such as element and isotope properties, atomic radii, etc. including references to original literature. Developers can use this repository to make their software interoperable.

...Originated in summer 2007 as a collection of C compiled for Matlab (MEX) files and was eventually ported to a standalone C++ application with a GUI created in Qt. This program takes atomic and magnetic force microscope (AFM/MFM) image pairs as input and uses threshold segmentation to identify magnetic nanodots by intensity in the AFM image. These are then used to assess the magnetic states of those dots in the MFM image Attribution: "C++ GUI Programming with Qt 4" by Blanchette and Summerfield was helpful in getting me started on the GUI.

PDFgetN is a program to process total scattering data obtained on neutron time-of-flight powder diffractometers and to obtain the atomic pair distribution function (PDF).

The new Atomic theory is proposed and coded.

...Currently it enables you to get time solvetions for three-level systems. It's generates files with time solvetions for density matrix. In the future It will solve multilevel atomic system on MPI.

Burkhard Heim's Mass Formula - A collection of programs that calculate the mass of a variety of sub-atomic particles, based on work by the late Burkhard Heim. http://www.heim-theory.com/

A multi-procedure, multi platform electron spectrum evaluation program, with special options for atomic physics and XPS/UPS spectroscopy.

gorbital is a atomic orbital viewer written using gtkmm (gtk--). gorbital displays a 3d interactive view of a electron orbitals. It is meant to be an open source viewer much like Orbital Viewer by David Manthey (http://www.orbitals.com/orb/).