Electric multipole moments calculation with explicitly correlated coupled-cluster wavefunctions
Abstract
A method of calculation of expectation values of dipole and quadrupole moments with wavefunctions, corresponding to linearly approximated explicitly correlated coupled-cluster singles and doubles [CCSD(F12)] model has been formulated and implemented. As a part of algorithm, explicitly correlated version of Λ equations has also been derived and implemented. Numerical tests, conducted for sets of molecules, show that explicitly correlated results for expectation values of dipole moment are accurate up to 0.01 a.u. already at a double-ζ level compared to those in the complete basis set limit. The corresponding results for quadrupole moments at double-ζ level are accurate up to 0.1 a.u., while for the triple-ζ bases errors do not exceed 0.01 a.u.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jun 20, 2016
- Source ID
- 10.1063/1.4954065
Entities
People
- 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