Quick note on WFN(X) files and MP2 calculations #G09 #CompChem
Joaquín Barroso‐Flores · 2016
A few weeks back we wrote about using WFN(X) files with MultiWFN in order to find σ-holes in halogen atoms by calculating the maximum potential on a given surface. We later found out that using a chk file to generate a wfn(x) file using the guess=(read,only) keyword didn't retrieve the MP2 wavefunction but rather the HF wavefunction!