Explicitly correlated coupled-cluster theory for static polarizabilities

Abstract

A method of calculation of static polarizabilities with wavefunctions, corresponding to linearly approximated explicitly correlated coupled-cluster singles and doubles [CCSD(F12)] model, has been formulated and implemented. For the proper description of the response of system on applied electric field, modified ansatz is introduced for geminal part of cluster operators. Such extension of CCSD(F12) model provides balanced description of both perturbed and unperturbed wave functions, what leads to the increase of the accuracy of target polarizabilities. As a part of algorithm, explicitly correlated version of coupled-perturbed CCSD equations has also been derived and implemented. Numerical tests conducted for the set of eight molecules show good agreement between static polarizabilities, calculated with developed explicitly correlated approach and corresponding complete basis set results in regular CCSD already at triple-ΞΆ level.

Document Details

Document Type
Pub Defense Publication
Publication Date
Oct 04, 2016
Source ID
10.1063/1.4963748

Entities

People

  • Ajith Perera
  • Denis Bokhan
  • Dmitrii N. Trubnikov
  • Rodney J. Bartlett

Organizations

  • Air Force Office of Scientific Research
  • Moscow State University
  • Russian Center for Science Information
  • University of Florida

Tags

Readers

  • Finite Element Method (FEM) for solving Partial Differential Equations (PDEs)
  • Quantum Chemistry