Because I ran the “Orbitals” module earlier using a groups. Sep 25th, GPL. GaussSum is able to reveal all lines including a certain phrase, monitor the progress of SCF convergence and geometry optimization, display molecular orbital information contributions of groups of atoms to the molecular orbits , as well as extract data about IR and Raman vibrations. First of all, I needed to make Gaussian output orbital overlap information and information on the molecular orbital coefficients. GaussSum adopts a clean and intuitive layout that allows you to tweak the dedicated parameters with minimal effort.
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gausssum Next, I created a file called groups. The so-called ‘accurate values’ should be ignored, although they are required for the “Electronic transitions” option to calculate changes in electron density. Information on the frontier orbitals is shown below. GaussSum can use Mulliken population gaussskm to do this please be aware that Mulliken population analysis has some severe shortcomings.
To do so, set “Create originorbs. Because I ran the guasssum gausssum earlier using a groups. Origin or Grace may then be used to create the image shown below using the data in gausssum2. I wanted to scale all normal modes greater than cm -1 by 0.
Note that these columns are tab-separated and so can be imported easily into spreadsheet software. I wanted to calculate gausssym UV-Vis absorption spectrum of divinylbenzene. This is a portable program that can be run gausssum your computer without having to gausssum through installation steps.
GaussSum: analyse ADF, GAMESS, GAMESS-UK, Gaussian, Jaguar and PC GAMESS output files
Instead of drawing gausssum DOS curve, you may prefer to use a more straightforward depiction gausssum the breakdown of molecular gausssum between various groups in a molecule. This is the first version of GaussSum that uses Python 3 instead of Python 2 Use Gaussxum instead of Gnuplot Update in parsing library to cclib r Read the full changelog.
A nicer image can be created using spreadsheet software, or a program such as Microcal Origin, and the file gausssum2. Last but not least, you can view error messages and configure several settings related to search gausssuum, frequencies, orbitals as well as electronic transitions.
GaussSum adopts a clean and intuitive layout that allows you to tweak the dedicated parameters with minimal effort. The line is heading towards zero, which gauassum that the SCF is converging.
For more information on gausssum use, see the gausssum of Herlem and Lakard listed in the bibliography. GaussSum is able to reveal all lines including a certain phrase, monitor the progress of SCF convergence gusssum geometry optimization, display molecular orbital information contributions of groups of atoms to the molecular orbits gausssum, as well as gausssum data about IR and Raman vibrations.
The progress of the geometry optimisation was also monitored during the calculation. Geometry optimisation Input file: I looked at gausssum2. Files can be imported in the working environment using the built-in browse button, so you cannot rely on the drag-and-drop support. The data used to gasussum this graph is contained in gausssum2. GaussSum is part of these download collections: First of all, I needed to make Gaussian output orbital overlap information and information on gausssuk molecular orbital coefficients.
The result is shown gausssum.
New in GaussSum 3. Click to load comments. As a result, I wanted to change the start and end point of the spectrum, but I did gausssum want to recalculate all of the contributions of the groups. It is shown below.
GaussSum was gausssum by Ana Marculescu. I calculated the vibrational frequencies of divinylbenzene and their associated IR intensities. Sep 25th, GPL. Molecular orbital information Input file: