Calculating Chiro-optical properties

• Quantum mechanical, density functional procedure. Important decisions for:
• Basis set:
  • ≥Double-ζ + diffuse + polarisation functions: 6-311++G(d,p), cc-pV(T+d)++, etc
• Correlation functional and dispersion correction
  • long range-correlated: CAM-B3LYP, ωB97XD, M062X, ...
• Conformation:
  • Is the solution dominated by a single conformation or multiple conformations?
  • Even the conformation of an innocuous e.g. OH group can matter!
• Solvation:
  • analytic 1st/2nd derivatives in smoothed reaction cavity (DOI: 10.1021/jp992097l, 10.1039/B810189B).

• Bibliography: P. J. Stevens et al, 2008, DOI: 10.1002/chir.20466, 10.1021/np070502r (~322 articles on the topic!)