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