BASIS SETS

[sumit agrawal]

Hii,

Can we use two BASIS SETS files (BASIS_MOLOPT and GTH_BASIS_SETS) and one POTENTIAL (GTH_POTENTIAL) file for my system?

Since my system contains Ar, C, O atoms. In BASIS_MOLOPT I am getting TZV2P-MOLOPT-GTH basis sets for C and O. But for Ar i want to use the TZVP-GTH basis set, which is available in GTH_BASIS_SETS. 

Please help!!

[Tahere Kheshti]

Dear Sumit

We can use different basis sets for all atoms.

regards

Tahere

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[sumit agrawal]

Thanks for the reply!!!

Yes we can use it. But how to insert two basis set files in the input file? Here I am attaching my input file. In this file I am using the BASIS_MOLOPT basis set for carbon and oxygen. Now I also incorporate GTH_BASIS_SETS for argon atoms. Can we insert both the basis set files?  If yes, can you please tell me how? 

Thanks,

sumit

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[Tahere Kheshti]

There are two ways:

the first: make one basis set file entitled" BASISSET" which contains your basis sets data and in your input file in the DFT section, rename BASIS_SET_FILE_NAME ./BASIS_MOLOPT to BASIS_SET_FILE_NAME ./BASISSET

or

the second: in your input file:

&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
BASIS_SET_FILE_NAME GTH-BASIS-SETS
POTENTIAL_FILE_NAME GTH_POTENTIAL

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[sumit agrawal]

Thanks a lot!!! 

Very helpful....

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