Augmented Gaussian basis sets for the elements K, Sc–Kr, Rb, and Y–Xe: Application in HF, MP2, and DFT calculations of molecular electric properties

2013 ◽  
Vol 1013 ◽  
pp. 62-69 ◽  
Author(s):  
L.S.C. Martins ◽  
F.A.L. de Souza ◽  
G.A. Ceolin ◽  
F.E. Jorge ◽  
R.C. de Berrêdo ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electric Properties ◽  
Basis Sets ◽  
Gaussian Basis Sets

Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets

2020 ◽  
Vol 22 (46) ◽  
pp. 27037-27052
Author(s):  
Quan Manh Phung ◽  
Masaya Hagai ◽  
Xiao-Gen Xiong ◽  
Takeshi Yanai
Keyword(s):  
Dft Calculations ◽  
Basis Set ◽  
Basis Sets ◽  
Wave Method ◽  
Gaussian Basis Sets ◽  
New Family ◽  
Consistent Basis ◽  
Projector Augmented Wave

A new family of polarization consistent basis set, combined with the projector augmented wave method, was introduced. The basis sets are compact and have good performance as compared to conventional all-electron basis sets in DFT calculations.

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