Hi all,<div><br></div><div><span dir="ltr" style="white-space: pre-wrap;">I've been using cp2k recently, I need to simulate the interaction between the MOF and the water.
I would like to know what is the best method to be as accurate as possible at the level of: -functional exchange </span></div><div><span dir="ltr" style="white-space: pre-wrap;">-basis-set </span></div><div><span dir="ltr" style="white-space: pre-wrap;">-and other parameters that could be useful.
With the following input it seems that wherever the water molecule is it is fine and optimized at about that distance from the amino group.
I attach the input file and the starting geometry.</span><br></div><div><span dir="ltr" style="white-space: pre-wrap;"><br></span></div><div><span dir="ltr" style="white-space: pre-wrap;">

<span style="white-space: normal;">Thank you for your time and for any comments.</span><br style="white-space: normal;"><div style="white-space: normal;"><br></div><div style="white-space: normal;">With best regards,</div><span style="white-space: normal;">Sincerely</span><br style="white-space: normal;"><span style="white-space: normal;"><br></span></span></div><div><span dir="ltr" style="white-space: pre-wrap;"><span style="white-space: normal;">Gionata Quacquarini</span></span></div><div><span dir="ltr" style="">

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<img src="https://www.unicam.it/sites/default/files/immagini/5xmille2021_firma.jpeg"><br>

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