scholarly journals Auxiliary Basis Sets for Density Fitting in Explicitly Correlated Calculations: The Atoms H–Ar

2015 ◽  
Vol 11 (11) ◽  
pp. 5269-5276 ◽  
Author(s):  
Stella Kritikou ◽  
J. Grant Hill
Keyword(s):  
Basis Sets ◽  
Density Fitting ◽  
Explicitly Correlated ◽  
Fitting In

scholarly journals The S66 Non-Covalent Interactions Benchmark Reconsidered Using Explicitly Correlated Methods Near the Basis Set Limit

2018 ◽  
Vol 71 (4) ◽  
pp. 238 ◽  
Author(s):  
Manoj K. Kesharwani ◽  
Amir Karton ◽  
Nitai Sylvetsky ◽  
Jan M. L. Martin
Keyword(s):  
Computational Cost ◽  
The Other ◽  
Basis Set ◽  
Basis Sets ◽  
Explicitly Correlated ◽  
Non Covalent Interactions ◽  
Explicitly Correlated Methods ◽  
The One ◽  
High Level ◽  
Covalent Interactions

The S66 benchmark for non-covalent interactions has been re-evaluated using explicitly correlated methods with basis sets near the one-particle basis set limit. It is found that post-MP2 ‘high-level corrections’ are treated adequately well using a combination of CCSD(F12*) with (aug-)cc-pVTZ-F12 basis sets on the one hand, and (T) extrapolated from conventional CCSD(T)/heavy-aug-cc-pV{D,T}Z on the other hand. Implications for earlier benchmarks on the larger S66×8 problem set in particular, and for accurate calculations on non-covalent interactions in general, are discussed. At a slight cost in accuracy, (T) can be considerably accelerated by using sano-V{D,T}Z+ basis sets, whereas half-counterpoise CCSD(F12*)(T)/cc-pVDZ-F12 offers the best compromise between accuracy and computational cost.

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

2008 ◽  
Vol 128 (8) ◽  
pp. 084102 ◽  
Author(s):  
Kirk A. Peterson ◽  
Thomas B. Adler ◽  
Hans-Joachim Werner
Keyword(s):  
Basis Sets ◽  
Explicitly Correlated

Optimized auxiliary basis sets for explicitly correlated methods

2008 ◽  
Vol 129 (18) ◽  
pp. 184108 ◽  
Author(s):  
Kazim E. Yousaf ◽  
Kirk A. Peterson
Keyword(s):  
Basis Sets ◽  
Explicitly Correlated ◽  
Explicitly Correlated Methods

Poisson-transformed density fitting in relativistic four-component Dirac–Kohn–Sham theory

2008 ◽  
Vol 128 (12) ◽  
pp. 124108 ◽  
Author(s):  
Leonardo Belpassi ◽  
Francesco Tarantelli ◽  
Antonio Sgamellotti ◽  
Harry M. Quiney
Keyword(s):  
Density Fitting ◽  
Fitting In
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