CUBY logo
back to Interfaces

Friesner_correction interface

This revision is from 2011/10/13 13:29. You can Restore it.

Lennard-Jones dispersion and Hydrogen bond correction for DFT with B3LYP functional. In the original work[1], it has been parameterized for LACVP* and aug-cc-pVDZ basis sets without and with counterpoise correction. The proper set of parameters is selected using the friesner_parameter_set keyword. The LACVP* basis set is 6-31G* for elements up to Ar and LANL2DZ for the heavier ones.



[1] S. T. Schneebeli, A. D. Bochevarov, R. A. Friesner; J. Chem. Theory Comput. 7, 658-668, 2011