Multiwfn official website: http://www.shanxitv.org/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
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Thank you so much for the idea, Dr. Lu. I will do that.
I have another question: If I only intend to use atomic coordinates, such as in xyz format, would it be possible to extract NCI info from this?
My apologies, Dr. Lu,
Thanks for the clarification. I will try to learn CP2K as suggested.
Thank you so much Dr. Liu for your response.
I was kind of hoping to proceed with what I calculated from QE. I haven't tried CP2K yet, but I might also try it.
I forgot to mention that the system
Can Multiwfn itself execute a processing/calculation or in conjunction with other first-principles code to produce .wfn/.molden or other relevant format? I understand in 2.9.2 that "Currently no first-principles code other than CP2K can be supported by Multiwfn" .
Hello everyone,
I am new here, and I have just recently heard about Multiwfn for NCI and AIM analysis.
I have used scf calculation using Quantum Espresso to produce electronic density of my molecules.
However, the format is in Gaussian cube file. I have read some parts in the manual and that indicated that the cube format doesn't contain information about basis functions.
Would there be a way to calculate NCI and AIM using the cube file, or any other way that would lead me to calculate the said analysis? Also,
may I know if anyone here have used Quantum Espresso as their preferred quantum chemistry package.
Thank you so much in advance!
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