Becke-3-Lee-Yang-Parr

Becke-Lee-Yang-Parr gradient-corrected functional for use with... 

Aside from the well-known LDA (local density approximation (26, 27) BLYP (Becke-Lee-Yang-Parr (28, 29)) and B3LYP (29, 30) functionals, we considered the more recent B97-1 functional (which is a reparametrization (31) of Becke s 1997 hybrid functional), the B97-2 functional (32) (a variation of B97-1 which includes a kinetic energy density term), and the HCTH-407 (33) functional of Boese and Handy (arguably the best GGA functional in existence at the time of writing). The rationale behind the Wlc (Weizmann-1 cheap) approach is extensively discussed elsewhere. (34,35) For the sake of self-containedness of the paper, we briefly summarize the steps involved for the specific system discussed here ... 

Becke-Lee-Yang-Parr Model. See BLYP Model, B3LYP Model. 

In this paper, we consider results of calculations performed in the framework of the hybrid Becke-Lee-Yang-Parr density functional method (B3LYP)... 

BLYP (Becke-Lee-Yang-Parr) model = a non-local density functional model. 

Helgaker et alP presented a fully analytical implementation of spin-spin coupling constants at the DFT level. They used the standard procedure for linear response theory to evaluate second-order properties of PSO, FC and SD mechanisms. Their calculation involves all four contributions of the nonrelativistic Ramsey theory. They tested three different XC functionals -LDA (local density approximation), BLYP (Becke-Lee-Yang-Parr), " and B3LYP (hybrid BLYP). All three levels of theory represent a... 

BLYP Becke-Lee-Yang-Parr exchange and correlation functional... 

Bond distance (in pm) and vibrational frequencies (in cm ) of UFe obtained by various density functional methods quasi-relativistic frozen core Becke-Lee-Yang-Parr (QR-FC BYLP), Hay-Martin large core ECP hybrid DFT (HM ECP B3LYP and VWN), Stoll-Preuss small core ECP LDA (SP ECP VWN) and an all-electron scalar relativistic LDA (AE SR VWN). 

Figure 19 Upper valence and lower conduction band structure of nickel oxide corresponding to different percentages of exact exchange in Becke-Lee-Yang-Parr exchange-correlation functional. Black and gray lines correspond to spin-up and spin-down states, respectively.

AIMD = ab initio molecular dynamics B-LYP = Becke-Lee-Yang-Parr CCSD = coupled cluster single double excitations CVC = core-valence correlation ECP = effective core potential DF = density functional GDA = gradient corrected density approximation MCLR = multiconfigurational linear response MP2 = M0ller-Plesset second-order (MRD)CI = multi-reference double-excitation configuration interaction RPA = random phase approximation TD-MCSCF = time-dependent multiconfigurational self-consistent field TD-SCF = time-dependent self-consistent field. 

B3LYP 3-parameter Becke-Lee-Yang-Parr (approximation)... 

Performance of the Becke-Lee-Yang-Parr (B-LYP) Density Functional Theory with Various Basis Sets. 

COSY, NOESY and HETCOR NMR spectroscopies. The H and NMR chemical shifts of 3-PPA (C9H13N) were calculated by means of the Hartree-Fock (EIF), Becke-Lee-Yang-Parr (BLYP) and Becke-3-Lee-Yang-Parr (B3LYP) density functional methods with 6-311 -I- -I- G(d, p) basis set, respectively. The Fl, proton coupled and uncoupled N, DEPT, COSY, HETCOR, INADEQUATE NMR spectroscopies for 1,7-diamino-heptane and its magnitude of one bond coupling constants of... 

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