Explicitly Correlated Methods within the ccCA Methodology

2013 ◽  
Vol 9 (3) ◽  
pp. 1402-1407 ◽  
Author(s):  
Andrew Mahler ◽  
Angela K. Wilson
2018 ◽  
Vol 71 (4) ◽  
pp. 238 ◽  
Author(s):  
Manoj K. Kesharwani ◽  
Amir Karton ◽  
Nitai Sylvetsky ◽  
Jan M. L. Martin

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.


2009 ◽  
Vol 08 (04) ◽  
pp. 597-602 ◽  
Author(s):  
I. I. GUSEINOV

The series expansion formulae are established for the one- and two-center charge densities over complete orthonormal sets of Ψα-exponential type orbitals (Ψα-ETO α = 1,0,-1,-2,…) introduced by the author. Three-center overlap integrals of Ψα appearing in these relations are expressed through the two-center overlap integrals between Ψα-orbitals. The general formulae obtained for the charge densities are utilized for the evaluation of arbitrary multicenter–multielectron integrals occurring when the complete orthonormal sets of Ψα-ETO are used as basis functions in the Hartree–Fock–Roothaan and explicitly correlated methods. The relationships for charge densities and multicenter–multielectron integrals obtained are valid for the arbitrary quantum numbers, screening constants, and location of Ψα-orbitals.


2008 ◽  
Vol 129 (18) ◽  
pp. 184108 ◽  
Author(s):  
Kazim E. Yousaf ◽  
Kirk A. Peterson

2010 ◽  
Vol 132 (16) ◽  
pp. 164114 ◽  
Author(s):  
Joachim Friedrich ◽  
David P. Tew ◽  
Wim Klopper ◽  
Michael Dolg

2011 ◽  
Vol 135 (14) ◽  
pp. 144309 ◽  
Author(s):  
J. Grant Hill ◽  
Alexander Mitrushchenkov ◽  
Kazim E. Yousaf ◽  
Kirk A. Peterson

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