How to perform the charged molecule calculation in VASP?

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Venkata Surya Kumar Choutipalli

NELECT= [real] option will help you in this regard.. Suppose your cobaltocene have 97 electrons then its oxidised form will have 96 electrons...you have to mention in INCAR as NELECT = 96.....

Dr. Sambath Baskaran

Thank you..Ch Venkata Surya Kumar,

I have done VASP calculation using NELECT but the energy difference is very huge....

actually i want to calculate the corresponding eq, i have done in Gaussian , i got exact energy but VASP didn't get the energy...please let me know how to get....

[Cobaltocene]------>[Cobaltocene]+ + e-

thank you

S. BASKARAN

Ali hussien Amteghy

good answer Ch Venkata Surya Kumar