Coupled-cluster studies. II. The role of localization in correlation calculations on extended systems

  title={Coupled-cluster studies. II. The role of localization in correlation calculations on extended systems},
  author={Wolfgang F{\"o}rner and Janos Ladik and Peter Otto and Jiri Cizek},
  journal={Chemical Physics},
106 Citations

Formulation of the coupled cluster theory with localized orbitals in correlation calculations on polymers

It is shown that in the framework of coupled cluster theory both the correlation energy per unit cell and quasi-particle band structures of polymers can be computed directly from matrix elements of

The local correlation treatment. II. Implementation and tests

Computational results are reported which demonstrate the performance of the local correlation method, including convergence behavior and supercomputer timing. Calculations at the local MP4(SDQ) level

New “localized orbitals” appropriate for post‐Hartree—Fock calculations

In this work, we propose a new orbital set based on density matrices of subsystems. Most of the resultant orbitals are localized in the subsystems and resemble the natural orbitals of the subsystems.

Electronic Correlation in Polymers

It is well known that the Hartree-Fock method gives only an approximation to the correct total energy and wave function of a system. Unless heavy atoms are present in the system, which would require

Local quantum chemistry: The local space approximation for Møller–Plesset perturbation theory

The local space approximation is an accurate technique for describing a relatively small cluster embedded within an extended system. It has previously been developed for the Hartree-Fock, local



Gaussian‐Type Functions for Polyatomic Systems. II

The use of a linear combination of Gaussian‐type orbitals (CGTO), instead of an individual Gaussian‐type orbital (GTO), as a unit of basis functions for large‐scale molecular calculations, is

On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods

A method is suggested for the calculation of the matrix elements of the logarithm of an operator which gives the exact wavefunction when operating on the wavefunction in the one‐electron

The influence of electron correlation on reaction energies. The dimerization energies of BH3 and LiH

Results of rigorous computations employing extended Gaussian-type basis sets are reported for BH3, B2H6, LiH, and Li2H2 in their respective equilibrium geometries. The dimerization energy of BH3 is

Localization of the filled and virtual orbitals in the nucleotide bases

For the four nucleotide bases cytosine, uracil, adenine and guanine both Boys (B) and Edminston-Ruedenberg (ER) localization procedures of the ab initio canonical orbitals have been performed. The


A theory is developed (a) to see what the physically important features of correlation in atoms and molecules are; (b) based on this to obtain a quantitative scheme for N‐electron systems as in He