Difference between revisions of "Mod:Hunt Research Group:multiwfn mp2 density"

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*load the *.fchk file into Multiwfn  
 
*load the *.fchk file into Multiwfn  
 
*then follow these steps
 
*then follow these steps
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::select <code>200 Other functions (Part 2)</code>
 
::select <code>200 Other functions (Part 2)</code>
 
::16 <code>Generate natural orbitals based on the density matrix in .fch/.fchk file</code>
 
::16 <code>Generate natural orbitals based on the density matrix in .fch/.fchk file</code>
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::Input the type of density matrix, e.g. SCF, CI, CC, MP2, MP3, MP4...
 
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e.g. If the .fch was produced by Gaussian at MP2 level and "density" keyword has been used, you may input "SCF" or "MP2"
 
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::MP2
 
::MP2
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*it then offers if you want to export the data to a .wfn file
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Done! Basis function information now correspond to natural orbitals
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*you will need to load this file to get the right density
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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
 
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Would you like to do this immediately? (y/n)
 
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n
 
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0 Return
 
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</pre>
 
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* Then you can carry out the analysis you want. They density used now is the MP2 density
 

Revision as of 23:47, 13 July 2025

Using MP2 Densities in Surface Analysis with Multiwfn

  • for a system at the MP2 (or other non-HF, non-DFT) level of theory
  • either generate the wfn/wfx file as part of the G16 job or using the *.fchk file
  • BOTH cases you must use density=current or density=mp2 keyword

Using the *.fchk file

  • you can see what density is available by running
grep -i '*.fck'
  • for example
grep -i 'dens' HNO3_Dimer_c6_MP2_augccpVT+dZ_SP_wfx.fchk
# output=wfx density=mp2 mp2=full/gen int=ultrafine scf=conv
RMS Density                                R      6.409540209043613E-10
Total SCF Density                          R   N=       85905
Total MP2 Density                          R   N=       85905
  • load the *.fchk file into Multiwfn
  • then follow these steps
select 200 Other functions (Part 2)
16 Generate natural orbitals based on the density matrix in .fch/.fchk file
MP2
  • it then offers if you want to export the data to a .wfn file
  • you will need to load this file to get the right density
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