Circular Dichroism, Optical Rotation

Circular dichroism (CD), is the differential absorption of left- and right-handed circularly polarized light. Optical rotation or optical activity is the rotation of linearly polarized light as it travels through certain materials.

The calculation of CD and ORD is available in ADF as applications of time-dependent DFT (TDDFT). The rotatory strengths for excitations of chiral molecules can be calculated, in order to simulate circular dichroism (CD) spectra. Likewise, it is possible to calculate the frequency-dependent optical rotation in order to simulate optical rotatory dispersion (ORD) spectra.

• Scalar relativistic effects (ZORA) can be included
• Code is parallelized
• All electron basis sets for all elements

Links

ADF User Documentation: TDDFT, CD, ORD
ADF-GUI: spectroscopic properties
Examples: CD, ORD
References: CD, ORD