Multiwfn forum
Multiwfn official website: http://www.shanxitv.org/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn. E-mail of admin: sobereva[at]sina.com
You are not logged in.
- Topics: Active | Unanswered
Pages: 1
#1 Re: Multiwfn and wavefunction analysis ? Inputting error with the "cond" command ? 2020-07-06 10:36:42
Yes, I know this. It was not my question.
#2 Re: Multiwfn and wavefunction analysis ? Inputting error with the "cond" command ? 2020-07-06 05:58:46
Thank you for the clarification. However, I don't see how to plot, say, the s states of Fe, using the Becke method if only the Fe atom is chosen.
On the left graph, I choose Fe and S states with cond under the Mulliken method. On the right graph, I selected the Becke method and kept the Mulliken fragment definition. I mean, answered "no" to the question " Fragment definitions will be cleaned, OK? (y/n)"
Which PDOS do you recommand, or is there another option which I missed? Thank you.
#3 Re: Multiwfn and wavefunction analysis ? Inputting error with the "cond" command ? 2020-07-05 10:51:17
Thank you for your quick answer.
Yes, this option shows up under this option:
7 Set the method for calculating PDOS, current: Mulliken
However, if I choose
7 Set the method for calculating PDOS, current: Becke
it does not appear in the fragment definition menu
and when I define the fragments with the Mulliken option and afterward decide to calculate the PDOS with the Becke method, there is this prompt:
Fragment definitions will be cleaned, OK? (y/n)
Can I use the Mulliken analysis method to construct the inter-fragment composition, and afterward keep this composition whatever the method used to calculate the PDOS (Becke, Hirshfeld)? Otherwise, is it physically meaningful to answer 'no" to the question?
#4 Multiwfn and wavefunction analysis ? Inputting error with the "cond" command ? 2020-07-04 19:09:28
- Manceau
- Replies: 6
Hi,
I want to plot the PDOS of the valence states for a particular atom, such as the p state of Fe.
I followed the instruction on page 498 of the tutorial, and typed the command "cond" in the fragment definition interface, but got the following error:
What am I doing wrong?
Thank you,
Alain
Pages: 1