I want to know what specific keywords should be used with TD-DFT/B3LYP/6311g to get the uv-vis spectrum, along with the associated transition dipole moment, and molecular electronic charge distribution before and after the transition.
#p b3lyp 6-311g td=nstates=100 integral=ultrafine scrf=solvent= gfinput gfprint
This will calculate the lowest 100 excited state transitions. For gas-phase spectra, delete the scrf=... keyword.
Thank you for your information. I already have submitted the job with TD=12 states two days back but without integral=ultrafine. It's still running on corei7 windows based system. However do I get the transition dipole moment from this operation?
In the output file of the TDDFT calculation, you will find ground to excited state transition electric dipole moments (with their x,y,z components), transition energies, their relevant wavelengths and the oscillator strength values for each computed transition. Just search for “oscillator” in the log/out file: transition moments are listed immediately above, the other mentioned data below.
Dear Ahmed Tarek,
In order to calculate UV absorption spectra in gaussian package use the keyword in root section as #B3LYP/6-311+G(d,p) TD=(Nstates=15). From the output results we can able to obtain the oscillator strength, electronic transitions, excitation energies etc... for the 15 states. you may use Gauss sum or SW izard or any other tool to plot the absorption spectra for your molecule.
Thank you
- Badges
- Science topic