Dear Colleagues,
Would you so kind to give me advice ?
One of my scientific interests is the optical properties of crystals in the region of transparency and fundamental electron excitation. For example, I would like to calculate the optical electron spectra [complex dielectric permittivity (ersilon1+ i*epsilon2)] for the biaxial crystal triglycine sulfate, (CH2NH2COOH)3*H2SO4 [four molecules in the elementary crystal unit cell], for different direction of light polarization. This crystal is closed to the molecular type of crystals (it's characterized by the low temperature of decomposition, 100-130C).

Could I use the ADF package to calculate the optical electronic spectra of four oriented molecules (CH2NH2COOH)3*H2SO4 in the crystal unit cell of triglycine sulfate ? If not, please advice me what computational package could be most appropriate for this purpose.

Thank you very much.

Yours sincerely,
B. Andriyevsky
Received on 2002-04-15 18:50:23