I am looking for a reliable basic set for heavy metals up to the 6th row. I am looking forward to carrying out these calculations using gaussian 09. What is the most suitable basic set for my calculation?
I have used basicsetexchange website to find a suitable basic set. And according to literature, Stuttgart-Dresden-Bonn basic set can be used.
Thank you
Hi Harindu Rajapaksha
LANL2DZ and LANL2TZ are commonly used for heavy metals. If your system is organometallic, you probably want to use two different basis sets:
- LANL2DZ bais set for your TM
- good old 6-31G bais set for your organic atoms
For most purposes, the SDD pseudopotential basis set in Gaussian is suitable and can be safely used for these elements. Though Lanl2DZ is usually frequently employed in literatures, it is out-of-dated. The successor Lanl2TZ(f) can be found in BSE library and can reach comparable accuracy of the SDD in Gaussian.
The LANL2DZ basis sets were used for metal atom, Pt, Cd, Pb, Zn......... Moreover, the LANL2DZ base has been widely used in quantum chemistry, particularly in the study of compounds or clusters containing heavy elements.
Spanish Initiative for Electronic Simulations
with Thousands of Atoms (SIESTA)
SVP and TZVP by Ahlrichs group are suitable. TZVP more accurate but more costly, SVP good cost-accuracy balance.
You can use 6-311G as a basis set, but it is preferable to use LANL2DZ for heavy metals.
The problem with most of those implemented in Gaussian is that they use pseudopotentials, which may work for optimization, but I am not sure if they work well for all properties. I recommend using an all-electron, in that sense, recently has been increasing the use of the TZP-DKH basis also known as jorge-TZP-DKH basis set, which you can find in EMSL basis set web page. You should probably read about it first, it works well (https://link.springer.com/article/10.1007%2Fs00894-019-3924-8).
It depends on which properties do you want to calculate,
I think you can use LANL2DZ basis set.
Hi, "Stuttgart-Dresden-Bonn (SDB) have been validated by calculations on a variety of third-row and fourth-row diatomics ...", not include the 6th row, but I agree that they can be used as well as SDD.
What basis set can be used to find free energy of 7th row elements. I working on Moscovium. Can anyone please suggest?
can any one send me the cif file of nicr ldh structure and input file too
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