And also, suggest which potential we can use for metal organic frameworks?
Try UFF4MOF, I believe it has parameters for Co. I'm not sure if what you're using to generate the inputs has UFF4MOF parameters on hand, but use this if not. https://github.com/peteboyd/lammps_interface.
I am already using scf=(novaracc,xqc) in my input file. Apart from this, which keyword is applicable for such type of error?
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need of this book to learn chemistry behind Metal-organic/ Covalent organic frameworks interactions with Transition metal, Alkali metal atom etc.
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negative frequency value is approx -2.56 cm-1.
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Approximate concentrations are require in compared with the WHO permissible limts
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