Two questions regarding MP2 calculations

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
holmste1
Newbie
Newbie
Posts: 2
Joined: Mon Jan 30, 2017 3:04 pm
License Nr.: 5-561

Two questions regarding MP2 calculations

#1 Post by holmste1 » 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!

holmste1
Newbie
Newbie
Posts: 2
Joined: Mon Jan 30, 2017 3:04 pm
License Nr.: 5-561

Re: Two questions regarding MP2 calculations

#2 Post by holmste1 » Tue Mar 28, 2017 8:12 am

Any help would be much appreciated.

Post Reply