Friesner_correction interface

Difference between revisions from 2011/10/13 13:29 and 2011/10/13 13:22.

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.

!Keywords
* friesner_parameter_set - Name of set of the parameters. Allowed names:
** LACVP*
** LACVP*-CP
** aug-cc-pVDZ
** aug-cc-pVDZ-CP

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