Assessment of DFT exchange-correlation functionals for evaluating the multipolar contributions to the quadratic nonlinear optical responses of small reference molecules

Keyphrases

• Reference Molecule 100%
• Nonlinear Optical Response 100%
• CCSD(T) 50%
• Scattering Response 50%
• Hyper-Rayleigh Scattering 50%
• LC-BLYP 50%
• Dichloromethane 50%
• Trichloroacetonitrile 50%
• Carbon Tetrachloride 50%
• M06-2X 50%
• M05-2X 50%

INIS

• carbon tetrachloride 33%
• dichloromethane 33%
• chloroform 33%
• rayleigh scattering 33%

Chemistry

• Dichloromethane 50%
• Chloroform 50%