Is there a module available for the calculation of UV/VIS spectra?
One can run eom-ccsd or adc(2) or eom-cc* and extract out transitions and transition strength info. But, no, there’s not an overlying uv/vis spectra function. Would be nice, though.
Is there a module available for the calculation of UV/VIS spectra?
One can run eom-ccsd or adc(2) or eom-cc* and extract out transitions and transition strength info. But, no, there’s not an overlying uv/vis spectra function. Would be nice, though.