We present a systematic density functional theory study of the electronic structure of copper phthalocyanine (CuPc) using several different (semi)local and hybrid functionals and compare the results to experimental photoemission data. We show that semilocal functionals fail qualitatively for CuPc primarily because of underbinding of localized orbitals due to self-interaction errors. We discuss ...

Abstract. In this paper, an adaptive learning control approach is presented for the hybrid functional projective synchronization (HFPS) of different chaotic systems with fully unknown periodical time-varying parameters. Differential-difference hybrid parametric learning laws and an adaptive learning control law are constructed via the Lyapunov–Krasovskii functional stability theory, which make ...

We provide a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Møller-Plesset correlation with a semilocal exchange-correlation density functional. These double-hybrid approximations contain only one empirical parameter and use a density-scaled correlation energy functional. Neglecting density scaling leads to a one-parameter versio...

The optimized molecular structures, vibrational frequencies and corresponding vibrational assignments of the two planar O-cis and O-trans rotomers of 2,4-, 2,5and 2,6-difluorobenzaldehyde have been calculated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with the 6-311++G(d,p) basis set level. The calculations were adapted to the CS symmetries of all the molecu...

We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee–Yang–Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving th...

The molecular geometry, vibrational frequencies, infrared intensities, Raman scattering activities and several thermodynamic parameters of anilinium nitrate in the ground state have been calculated by both Hartree-Fock (HF) and three density functional theory (DFT) methods (B3LYP, BLYP and B3PW91) using the 6-31G(d) basis set. The results of the optimized molecular structure are presented and c...

A number of dispersion correction methods have been developed to make density functional theory (DFT) applicable to noncovalent interactions. Our group has proposed and extended the local response dispersion (LRD) method, which evaluates density-dependent dispersion coefficients using the result of DFT calculation. The LRD method was implemented in the program based on Gaussian basis functions....

Substituent effects on the physical properties and pKa of phenol were studied using density functional theory [B3LYP /6-311G(d,p)] calculations. Substituents alter the physical properties of phenol such as the hydroxyl-group C-0 and 0-H bond lengths, the C-0-H bond angle, and the energy barrier to rotation about the C-0 bond, and also influence the hydroxyl-group pK •. Except for the rotational...