output partial charge of water using CP2K6.1

[baili...@gmail.com]

Dear all Users,

I am simulating the system of solid/water/vacuum using Cp2k6.1.

May I know how to output the partial charge of water molecules if anyone knows?

Thank you very much for your kind information in advance.

Best Wishes

Liyi

[Manjusha Chugh]

Hello Liyi,

In general, cp2k output prints Mulliken and Hirshfeld population analysis based partial charges. There are other schemes as well, for example : DDEC and RESP. The following link can also be useful to you:

https://lists.cp2k.org/archives/cp2k-user/2016-June/007839.html

Regards

Manjusha Chugh, PhD

University of Paderborn

Germany

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