Two questions regarding MP2 calculations
Posted: Wed Feb 01, 2017 12:08 pm
Hello,
1. Is it so that the cutoff energy for the plane wave expansion of the overlap charge density (E_chi in, e.g., Marsman et al., J. Chem. Phys. (2009)) is represented by the parameter ENCUTGW in VASP?
2. What is the significance of the 'Hartree-Fock energy' printed out at the end of an MP2 calculation? I find this energy to vary significantly from the energy given by a regular Hartree-Fock calculation.
Thanks!
1. Is it so that the cutoff energy for the plane wave expansion of the overlap charge density (E_chi in, e.g., Marsman et al., J. Chem. Phys. (2009)) is represented by the parameter ENCUTGW in VASP?
2. What is the significance of the 'Hartree-Fock energy' printed out at the end of an MP2 calculation? I find this energy to vary significantly from the energy given by a regular Hartree-Fock calculation.
Thanks!