Multiwfn official website: //www.umsyar.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
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THank you, Tian. Highly appreciated. I tested as you suggested the procdure reported in section 4.17.3 and had results similar to those in the referenced article for PH3. ?
Dear Tian,
Thank you for your prompt reply and correction. Highly appreciated ! I will check on this.
Can you confirm as well that the Multiwfn "Total ESP without contribution from nuclear charge of atom" can be employed to reflect the ESP at a nucleus as they refer in the same article 10.1021/acsomega.7b00745 ?
Fab
Dear Tan Liu and users,
I am aware of previous discussions on the matter ("Let’s talk about how to calculate the “electrostatic potential of atoms” in chemical systems", //www.umsyar.com/641) but I would appreciate to have comments and directions to follow on the matter.
I have phosphine ligands that I would like to characterize both by MESP Vmin and MESP at the P atom. I would ike to mirror the work by Suresh and co-workers (10.1021/acsomega.7b00745 , doi/10.1021/ic1004243 , 10.1007/s12039-016-1162-5).
Using Multiwfn I can easily calculate Vmin and localize it using the "Quantitative analysis of molecular surface"
"Output all properties at a point" from the Multiwfn main menu would also provide the "Total ESP without contribution from nuclear charge of atom" that corresponds to the definition of MESP at the nucleus as employed by Suresh and coworkers.
Could you confirm that these data would mirror those employd by Sureh and coworkers for Vmin and Vn?
Thank you,
Fab
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