B2-PPW91: a promising double-hybrid density functional for the electric response properties.

J Chem Phys 2012 Mar;136(12):124111

Department of Chemistry, College of Sciences, Shiraz University, Shiraz 71454, Iran.

A new double-hybrid density functional, termed B2-PPW91, is presented which includes the Becke88 (B88) exchange in conjunction with Perdew-Wang91 (PW91) gradient-corrected correlation functional. The fitting parameters are obtained by minimization of mean absolute error of the static dipole polarizability of 4d transition metal monohalides against the CCSD(T)∕aug-cc-pVTZ∕SDD results. The performance of proposed functional has been assessed for estimation of other response properties, such as dipole moment and excitation energy, for the same species. We then proceed to explore the validity of B2-PPW91 method for calculation of the dipole polarizability of some 5d transition metal monofluorides. In all cases, the improvement compared to common density functional methods and even previously reported double-hybrid functionals such as B2-PLYP and mPW2-PLYP has been observed. This indicates that the utility of double-hybrid density functional methods can be further extended to study linear and non-linear optical properties of transition metal containing molecules.

Download full-text PDF

Source
http://dx.doi.org/10.1063/1.3698284DOI Listing
March 2012

Publication Analysis

Top Keywords

density functional
16
double-hybrid density
12
transition metal
12
response properties
8
dipole polarizability
8
polarizability transition
8
functional methods
8
functional
6
performance proposed
4
b2-plyp mpw2-plyp
4
proposed functional
4
functional assessed
4
properties dipole
4
estimation response
4
assessed estimation
4
ccsdt∕aug-cc-pvtz∕sdd performance
4
mpw2-plyp observed
4
improvement compared
4
error static
4
static dipole
4

Similar Publications