Dear Azadeh, No, the current Grimme-D method in Siesta is the one using only two-body potentials. See: J Comput Chem 25: 1463–1473, 2004 and J Comput Chem 27: 1787–1799, 2006.
Alberto ----- El 22 de Septiembre de 2019, a las 07:34, Azadeh Ayatollahie [email protected] escribió: | Dear siesta users | | Is there DFT-D3 model of Grimme (Grimme et al, J. Chem. Phys. 132, 154104 | (2010)) in siesta package? | | Best, | | Azadeh
