Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
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Thank you for your quick reply. If I understand it correctly, then I have three options:
- using the default, built in atomic densities
- using UMP2 with density=MP2
- getting the atomic wfn files from DFT, e.g. B3LYP.
Of course, the first option is the most convenient one. However, the charges are quite crucial for what I do. What would be 'special reasons' in that case?
I am slowly approaching the production phase with what I am intending to do. Following the manual, I wanted to obtain the atomic .wfn files that are required by the ADCH process. My calculations will most likely be at the ROMP2/cc-pVTZ and RMP2/cc-pVTZ level of theory (I am comparing closed-shell molecules with their ionized counterparts). For the atomic wavefunctions, would you recommend ROMP2 or UMP2? And how do I make sure that the MP2 wavefunction is actually printed into the wfn file by gaussian - is Density=current sufficient?
Again, thank you very much. Your help is most appreciated.
I have a follow-up question. The dipole moment of an ion depends on the choice of a coordinate system - are ADCH charges reasonable for such a system? i.e. do they depend on the origin of the coordinate system as well?
Thank you very much for your helpful reply. And, of course, thank you for providing such a powerful software, with a manual that is more comprehensive that most lectures.
I am interested in multipole analyses on ions, where I have a few questions regarding the use of Multiwfn.
The first question I have is how to access the Dipole moment in Multiwfn. Is there a way to just obtain the dipole moment?
Alternatively, which analysis that yields the dipole moment as byproduct is the fastest?
The second question is about how it is calculated. Does it include the nuclei or is it just <psi|r|psi>?
The third and last question is about the ions. Usually, the position of the ion (i.e. the choice of origin) influences the outcome of the multipole analysis. If I shift the molecule by a vector abc, then this vector adds to the dipole moment. In my point of view, it would be most sensible to subtract the center of charge, i.e. choose the latter as the origin. How is this handled in multiwfn? Does it yield sensible dipole moments for ions?
I would appreciate any help with this rather basic issue....
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