DFTB-Density function tight binding
In the original Tight binding method, parameters were obtained from empirical data. In DFTB, the parameters are fitted using DFT or ab initio calculations. Furthermore, DFTB equations derive from DFT, as one can read in several reviews.
Please, can I calculate absorption spectra within the EOM-CCSD in ORCA? Thanks
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What is the multiplicity of ZnS molecule (dimer) using Orca?
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What could be responsible for negative HOMO-LUMO gap and negative excitation level using EOM-CCSD and TDDFT?
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20 February 2021 6,897 1 View
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