Author Topic: molden files for CC2 or other coupled cluster calculated wavefunctions?  (Read 2786 times)

pandaaka

  • Jr. Member
  • **
  • Posts: 10
  • Karma: +0/-0
Hi,

I want to perform QTAIM analysis on a complex, and to look at the changes in the density as one applies different levels of theory, ie. HF, DFT, CC2. My problem is that to perform the AIM analysis, I need a molden file corresponding to the correct wavefunction. Whilst this is straightforward for HF and DFT, is there a way that I can get turbomole to give me a molden file corresponding to the CC2 corrected wavefunction? Or, for that many, any couple cluster wavefunction?

Thanks in advance,

pandaaka