Communications: Accurate description of atoms and molecules by natural orbital functional theory
نویسندگان
چکیده
منابع مشابه
Natural orbital functional theory: Molecules and polymers
A natural orbital functional (NOF) satisfying the properties of the reduced density matrices is critically reviewed. Test calculations of the total and ionization energies, dipole moments, equilibrium geometries and harmonic vibrational frequencies of several molecules in the ground state demonstrate the reliability of the formalism. The extension of NOF theory to calculate correlation energies...
متن کاملStudy of lone pair description in molecules by the modified delocalized floating spherical Gaussian orbital method.
This research has been carried out to study and find a rather general description for a lone pairorbital in molecules. Since the orbital parameters must be manageable in advance, and correctgeometry of the molecule (bond lengths) is depend on the appropriate lone pair description; theFSGO method including optimization has been used to obtain orbital parameters and energy. Theproposed models for...
متن کاملEnergies of Organic Molecules and Atoms in Density Functional Theory
In the assessment of density functional approximations for the exchangecorrelation energy, great weight is usually given to the accuracy of molecular atomization energies, or the enthalpies of formation constructed from calculated atomization energies. Here we show that a recent non-empirical functional, the meta-generalized gradient approximation of Tao, Perdew, Staroverov, and Scuseria, achie...
متن کاملSpin conserving natural orbital functional theory.
The natural orbital functional theory is considered for spin uncompensated systems, i.e., systems that have one or more unpaired electrons. The well-known cumulant expansion is used to reconstruct the two-particle reduced density matrix. A new condition to ensure the conservation of the total spin is obtained for the two-particle cumulant matrix. An extension of the Piris natural orbital functi...
متن کاملDensity Functional Theory (DFT), Natural Band Orbital and Energy Studies of N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
In this paper,N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine (C12H16FNO2) optimized geometries and frequencies of the stationary point and energies in the ground state using DFT (B3LYP) methods with 6-311Gbasis set. The calculated HOMO and LUMO energies also confirmed that the charge transfer occurred within the molecule. Bond length and bond angles values forC12H16FNO2 were calculated by u...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2010
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3298694