Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?

2010 ◽  
Vol 7 (1) ◽  
pp. 33-43 ◽  
Author(s):  
Frank Neese ◽  
Edward F. Valeev
Keyword(s):  
Ab Initio ◽  
Basis Sets ◽  
Ab Initio Methods ◽  
Natural Orbital ◽  
Explicitly Correlated ◽  
Atomic Natural Orbital

The Smallest “Aurophilic Species”

2009 ◽  
Vol 64 (4) ◽  
pp. 388-394 ◽  
Author(s):  
Raphael J. F. Berger
Keyword(s):  
Ab Initio ◽  
Molecular Species ◽  
Structural Parameters ◽  
Relativistic Effects ◽  
Closed Shell ◽  
Basis Sets ◽  
Ab Initio Methods ◽  
Relativistic Treatment ◽  
Highly Correlated ◽  
Formation Energies

The existence of the C2v symmetric closed-shell di[gold(I)]hydronium cation [Au2H]+ (1), is predicted. It is shown that 1 is the smallest possible molecular species containing aurophilic contacts. Equilibrium structural parameters, vibrational frequencies and formation energies of 1 from Au+ and AuH, have been calculated, employing a series of highly correlated but available standard relativistic ab initio methods up to CCSD(T) level of theory and all-electron basis sets of quadruple-ζ quality with double polarizations. Relativistic effects have been taken into account by employing pseudorelativistic electron core potentials (ECP) or a scalar relativistic treatment using a Douglas-Kroll-Heß Hamiltonian of 2nd, 3rd and 4th order (DKH2, DKH3, DKH4).

The harmonic frequencies of benzene. A case for atomic natural orbital basis sets

1997 ◽  
Vol 275 (3-4) ◽  
pp. 414-422 ◽  
Author(s):  
Jan M.L. Martin ◽  
Peter R. Taylor ◽  
Timothy J. Lee
Keyword(s):  
Basis Sets ◽  
Natural Orbital ◽  
Harmonic Frequencies ◽  
Orbital Basis ◽  
Atomic Natural Orbital

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

1995 ◽  
Vol 90 (2) ◽  
pp. 87 ◽  
Author(s):  
Kristine Pierloot ◽  
Birgit Dumez ◽  
Per-Olof Widmark ◽  
Björn O. Roos
Keyword(s):  
Density Matrix ◽  
Wave Functions ◽  
Basis Sets ◽  
Natural Orbital ◽  
Atomic Natural Orbital

Atomic natural orbital basis sets for transition metals

1993 ◽  
Vol 86 (1-2) ◽  
pp. 13-24 ◽  
Author(s):  
Charles W. Bauschlicher ◽  
Peter R. Taylor
Keyword(s):  
Transition Metals ◽  
Basis Sets ◽  
Natural Orbital ◽  
Orbital Basis ◽  
Atomic Natural Orbital

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

1995 ◽  
Vol 90 (2-3) ◽  
pp. 87-114 ◽  
Author(s):  
Kristine Pierloot ◽  
Birgit Dumez ◽  
Per-Olof Widmark ◽  
Bj�rn O. Roos
Keyword(s):  
Density Matrix ◽  
Wave Functions ◽  
Basis Sets ◽  
Natural Orbital ◽  
Atomic Natural Orbital

scholarly journals The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory

2016 ◽  
Vol 18 (31) ◽  
pp. 20905-20925 ◽  
Author(s):  
Brina Brauer ◽  
Manoj K. Kesharwani ◽  
Sebastian Kozuch ◽  
Jan M. L. Martin
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Ab Initio Methods ◽  
Functional Theory ◽  
Explicitly Correlated

The S66x8 dataset for noncovalent interactions of biochemical relevance has been re-examined by means of CCSD(F12*)(T), DFT, and SAPT methods.

Sign in / Sign up

Export Citation Format

Share Document