title: 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-ζ level.
authors: Physical Chemistry Division, Laboratory of Molecular Beams, Department of Chemistry, Moscow Lomonosov State University, Moscow 119991, Russian Federation.
authors: Denis
authors: D
authors: Bokhan
authors: Physical Chemistry Division, Laboratory of Molecular Beams, Department of Chemistry, Moscow Lomonosov State University, Moscow 119991, Russian Federation.
authors: Dmitrii N
authors: DN
authors: Trubnikov
authors: Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA.
authors: Ajith
authors: A
authors: Perera
authors: Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA.
authors: Rodney J
authors: RJ
authors: Bartlett