Gaussian Calculationsd

MOPlot is a handy visualization application specially designed for fast molecular orbitals plotting from the outputs of the Gaussian 03/98/94, Molcas, Gamess/US quantum chemical calculation packages. This Molecular Orbital Plotting Program will prove to be easy-to-use and very efficient. MOPlot...

Data Curve Fit Creator Add-in is an easy-to-use data analysis add-in for Microsoft Excel. It adds curve fitting, interpolation, and data smoothing functions to Excel. Curve fitting functions include polynomial fits and a versatile local regression (loess) function. Interpolations include...

AudioTest generates audio test signals and can save audio test signals as AIFF files.Wave types: Sine wave, Triangle wave, Sawtooth wave, Square wave, Pulse wave, Anti-aliased Sawtooth wave, Anti-aliased Square wave, Anti-aliased Pulse wave, White noise, Pink noise, Brown noise, and Gaussian...


Platforms: Mac

SmartDeblur, a user friendly tool for restoring blurry images with comprehensive features aiming to remove the blurs and recover the details. SmartDeblur can remove various types of blur: Complex motion (camera shake), Gaussian, Out-of-Focus Blurry images are universal in our life. There are...


Platforms: Windows, Mac

The Matlab code in this folder implements 1D-3D NUFFTs via fast Gaussian gridding. The convolution loops are written as C programs to be compiled as mex files from the Matlab command prompt. Further mathematical details about the code can be found in L. Greengard and J. Lee, "Accelerating the...


Platforms: Matlab

Modular toolkit for Data Processing (MDP) is a Python data processing framework. Implemented algorithms include: Principal Component Analysis (PCA), Independent Component Analysis (ICA), Slow Feature Analysis (SFA), Growing Neural Gas (GNG), Factor Analysis, Fisher Discriminant Analysis (FDA),...


Platforms: Windows, Mac, *nix, Python, BSD Solaris

Gabedit is a Graphical User Interface to Gamess-US, Gaussian, Molcas, Molpro, MPQC and Q-Chem computational chemistry packages.Gabedit includes graphical facilities for generating keywords and options, molecule specifications and their input sections for even the most advanced calculation...


Platforms: *nix, C/C++, BSD

The function's algorithm uses Gaussian integer factorization and variable precision integers. Requirements: - MATLAB 7.8 or higher


Platforms: Windows, Mac, *nix, Matlab, BSD Solaris

There is much more information in a stochastic non-Gaussian or deterministic signal than is conveyed by its autocorrelation and powerspectrum. Higher-order spectra which are defined in terms of the higher-order moments or cumulants of a signal, contain this additional information. The...


Platforms: Matlab

This code can be used to solve a set of linear equations using Gaussian elimination with partial pivoting. Note that the Augmented matrix rows are not directly switches. Instead a buffer vector is keeping track of the switches made. The final solution is determined using backward substitution.


Platforms: Matlab

It can be used in image recovery actions, image processing tasks, in signal processing, in simulations or optimization tasks. Requirements: - MATLAB 7.5 or higher


Platforms: Windows, Mac, *nix, Matlab, BSD Solaris

Ever wonder how the weights and abscissae are calculated for the numerical conversion from radiance to flux? The long and the short of it is that Gauss-Jacobi quadrature determines the weights and abscissae which is similar to Gaussian for low-point quadrature but differs substantially for...


Platforms: Matlab

This script computes the definite integral of a user defined function over the interval [a, b]. The user can specify the number of Gauss points (1


Platforms: Windows, Mac, *nix, Python, BSD Solaris

The file contains a 2 x 495 matrix that can be read using the MatLab "csvread" command. Requirements: - MATLAB 7.8 or higher


Platforms: Windows, Mac, *nix, Matlab, BSD Solaris

variogramfit performs a least squares fit of various theoretical variograms to an experimental, isotropic variogram. The user can choose between various bounded (e.g. spherical) and unbounded (e.g. exponential) models. A nugget variance can be modelled as well, but higher nested models are not...


Platforms: Matlab

A simple software to extract useful data from gaussian log files.


Platforms: Windows, Mac, Linux

Variational Bayes method (mean field) for GMM can auto determine the number of componentsThis is the variational Bayesian procedure (also called mean field) for inference of Gaussian mixture model. This is the Bayesian treatment of Gaussian mixture model.Unlike the EM algorithm (Maximum...


Platforms: Matlab

Matlab Toolbox to process video files, which consists on a set of classes for reading, writing, correcting light changes and generating gaussian pyramids in real time. This toolbox is designed for Windows x64, Max OS X x64 and Linux x64. Through to use of Ffmpeg, it can reproduce and create...


Platforms: Windows, Mac, Linux

How to fit a 2D Gaussian function to noisy data in Matlab? Or data with another number of dimensions and arbitrary fit function?It took me a while to find out how Matlab does this by the functions lsqcurvefit, fmincon or fminsearch. This project demonstrates how to use these functions to fit ND...


Platforms: Matlab

The conjugate gradient method aims to solve a system of linear equations, Ax=b, where A is symmetric, without calculation of the inverse of A. It only requires a very small amount of membory, hence is particularly suitable for large scale systems.It is faster than other approach such as Gaussian...


Platforms: Matlab