Mod:Hunt Research Group:multiwfn mp2 density

Using MP2 Densities in Surface Analysis with Multiwfn

• Suppose that a given molecular system has been optimized at the MP2/6-311G(d,p) level of theory and you want to calculate the value of (V_s,max) on a specific atom using MP2 density. For this either you need to generate a .wfn/.wfx file with density=current or density=mp2 keyword in the input file route line or you can do it from the .fchk file as shown below:
• The route card must have density=current or density=mp2 keyword, then create the .fchk file from chk file.
• Load the fchk file into Multiwfn then follow these steps for Multiwfn to use the mp2 density instead of the SCF density.

200 Other functions (Part 2)
16 Generate natural orbitals based on the density matrix in .fch/.fchk file
Input the type of density matrix, e.g. SCF, CI, CC, MP2, MP3, MP4...
 e.g. If the .fch was produced by Gaussian at MP2 level and "density" keyword has been used, you may input "SCF" or "MP2"
 Hint: You can manually open .fch file by text editor and search "density" to see which density matrices are available in this file

MP2

Done! Basis function information now correspond to natural orbitals

 If next you intend to analyze real space functions based on the NOs, you should export new.mwfn in current folder and then reload it, so that GTF information will also correspond to NOs
 Would you like to do this immediately? (y/n)
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• Then you can carry out the analysis you want. They density used now is the MP2 density