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Dear Tian,
thank you for your suggestion, I can definitely use .mdci.nat file for this analyses, I didn't think about that. I also know that ORCA does not produce the fully relaxed density, however one can still use the OOCCD method and obtaining a good approximation of that, which i'm interested to test. However, I'll follow your advice and I'll check the performances of PSI4 which i didn't know. Thank you again!
All the best,
Giovanna
Good morning,
The codes orca_2aim and orca_2mkl work only on .gbw, .qro, .uno ecc files which contain orbitals information at the SCF level. However, I need to analyse post-HF densities, more precisely CC densities. The latter are stored into .mdcip (electron density) and .mdcir (spin density) which can be easily transformed into .cube files by orca_plot, that's why i need to perform topological analyses directly on .cube files. There's no way in ORCA to obtain a .wfn file at the post-HF level, at least not at canonical o local CCSD(T) level. Besides, I tried to perform the topological analyses on a simple UHF wavefunction generated by Gaussian and i found some critical points already using the low resolution option for the grid; then, I generated from the same .wfn file the electron density .cube file using the same level of resolution for the grid in Multiwfn. When I tried to perform the topological analyses on this .cube file I couldn't find any CP. I can't understand the problem.
Thank you for your help,
All the best
Giovanna
Good morning,
I have a problem in running CPs search by Multiwfn 3.4.1 on density .cube files generated by ORCA. Regardless the option i choose for the search of CPs (starting from nuclei positions or from a given staring point o defining a sphere ecc) the program doesn't find anything because everytime it finds points on which the hessian is singular. This seems strange so my question is if Multiwfn can operate this kind of analysis on .cube files instead of .wfn files. I guess it's possible as when i run the serach by using .wfn files the program also generates .cube files of densities from them. Could you please help me?
Thank you very much,
Giovanna Bruno
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