(For more information, please see "How to find the % contribution of a group to each molecular orbital".)įor information on the formula used to convolute the UV-Vis spectrum, please see this pdf. only the two input files are required, the other field can be left intact in order to. This information will be added to gausssum3.0/UVData.txt. GaussSum and PDOS.py differ in their definitions of the gaussian. It will calculate, for each transition, the change in charge density on each group. By using GaussSum, log file was opened and chosen orbitals option and after picked the DOS option. ligands and metal centers) to the various molecular orbitals, GaussSum will use that data. I have calculated and made output file form Gaussian by using popful iop (3/33-1). If there is a file in the gausssum3.0 directory called orbital_data.txt containing information on the percent contributions of various groups (e.g. The file UVData.txt contains information on the contribution of singly-excited configurations to each electronic transition. After that create and modified your groups.txt based on your molecular geometry.
![input file for gausssum input file for gausssum](http://3.bp.blogspot.com/-yY135YjFBVc/UO7skF3qpCI/AAAAAAAAASk/j2BbvzmBn7s/s1600/227471_237791623013696_1795752757_n.jpg)
The details are written to gausssum3.0/UVSpectrum.txt and gausssum3.0/UVData.txt. Initially run Gauss-sum without groups.txt file to create a folder entitled as gausssum3 next to the output file. FWHM should be entered in cm -1.Īfter you have set the various parameters, click on the GaussSum logo to run convolute the spectrum.
#Input file for gausssum full
FWHM refers to the full width at half-maximum of the gaussian curves used to convolute the spectrum. There are examples of plotting various kinds of DOS map in Section 4.10 of Multiwfn manual.
![input file for gausssum input file for gausssum](https://getin-topc.com/simgs/universal-usb-installer/universal-usb-installer-download-free.png)
I got TDOS plot by opening the Guassians output file only. For best results, a Gaussian TD-DFT calculation should include the following keyword " IOP(9/40=2)".Ĭhoose the Electronic transitions from the list of operations on the left.Ĭhoose the start and end (in nm) of the convoluted spectrum, as well as the number of points you wish to have in the calculated spectrum. How can I plot PDOS and ODOS using GaussSum software Megha Sharma MeghaSharma45. Open a log file that is the result of a TD-DFT calculation.