Just citing Lukas: Al calculation were performed using the TURBOMOLE program package.The multipole accelerated resolution of identity method for Coulomb term (MARI-J) along with appropriate auxiliary basis sets was used to speed up the calculations. The TD-DFT equations were solved within the Tamm-Dancoff approximation. The computed absorption spectra reported in the paper are broadened by Gaussian function with a full width at half-maximum equal to 0.1 eV. All the oscillator strengths shown were taken in the length representation. The nonrelaxed difference densities of excitations are calculated using the PANAMA script, which postprocesses the TD-DFT results from TURBOMOLE.
Nonrelaxed difference densities of excitations are calculated using the PANAMA script, which postprocesses the TD-DFT results from TURBOMOLE. Webpage: http://ift.tt/2kG3Hct Bengaluru: February 17, 2017 at 08:47PM |
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