Which basis set and functional are suitable for simulating transition metals, especially Zn, using GAMESS software? If the required basis set is not available, how can I install it properly?l
Dear Pratikshya,
Use a hybrid functional like B3LYP or a meta-GGA such as M06 if available. B3LYP is standard and well tested for transition metals.
> For Zn, LANL2DZ is commonly used. It includes effective core potentials suitable for transition metals.
>> Alternatively cc-pVDZ-PP or Stuttgart/Dresden ECP basis sets (SDD) if GAMESS supports them.
Next you should download the basis set from a reliable source for instance EMSL Basis Set Exchange. Format the basis set file to GAMESS input style. Place it in the local basis set directory. Reference it in your input file using $BASIS and $DATA sctns.
> > > ! ! ! Pls double tripple check the basis formatting and ECP compatibility with your GAMESS version. ;)
Hope, it helps.
Cheers mate.
Dear Kostadin Georgiev ,
Thank you for your kind information. I have tried to use the B3LYP functional with the SBKJC/SBK basis set and ECP for Zn, but I could not find the approximate value of the total energy of Zn.
Depends on the task, what you are going to calculate.Good recommendations on functionalities and basis sets can be found here
Article Best‐Practice DFT Protocols for Basic Molecular Computationa...
Dear Andrey Degtyarev ,
I am trying to simulate an MOF-5 cluster for a cluster study, but proper basis sets for DFT calculations using the B3LYP functional are not available for optimization. I want to perform geometrical and electronic studies of the cluster using GAMESS software.
B3LYP is not the best option for studying electronic properties (see article).
Basis for the given software can be found here https://www.basissetexchange.org/
Selecting the required basis and format.
How to add it to GAMESS was written above
I am commenting on "...but I could not find the approximate value of the total energy of Zn." I am not sure what you mean by this. If you are trying to recover atomic energy of Zn calculated by another method and an all-electron basis set, please note that the use of an ECP will prevent you from getting anywhere close to that.
Dear B. R. Ramachandran ,
Thank you for the clarification. I understand now that using an ECP will limit the accuracy of the total atomic energy compared to all-electron calculations. I will take this into account for my work.
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