Explicitly-correlated coupled cluster method for long-range dispersion coefficients
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DOI: 10.1016/j.cplett.2017.01.049
Abstract: Abstract A method of calculation of long-range dispersion C 6 coefficients with wavefunctions, corresponding to linearly approximated explicitly correlated coupled-cluster singles and doubles [CCSD(F12)] model, has been developed. Designed approach uses CCSD(F12) wave functions for… read more here.
Keywords: range dispersion; dispersion coefficients; explicitly correlated; method ... See more keywords
Explicitly-correlated non-born-oppenheimer calculations of the HD molecule in a strong magnetic field
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.06.016
Abstract: Abstract Explicitly correlated all-particle Gaussian functions with shifted centers (ECGs) are implemented within the earlier proposed effective variational non-Born-Oppenheimer method for calculating bound states of molecular systems in magnetic field (Adamowicz et al., 2015). The… read more here.
Keywords: born oppenheimer; explicitly correlated; non born; magnetic field ... See more keywords
Finite-nuclear-mass calculations of the leading relativistic corrections for atomic D states with all-electron explicitly correlated Gaussian functions
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DOI: 10.1103/physreva.100.042503
Abstract: An algorithm for calculating the leading relativistic corrections for D states of atoms with an arbitrary number of electrons with all-electron explicitly correlated Gaussian functions is derived and tested in calculations for the helium and… read more here.
Keywords: gaussian functions; electron explicitly; correlated gaussian; relativistic corrections ... See more keywords
Size consistency and counterpoise correction in explicitly correlated calculations of interaction energies and interaction-induced properties
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DOI: 10.1103/physreva.99.032712
Abstract: Explicitly correlated calculations of interaction energies with wave functions that include all interparticle distances have suffered so far from the lack of size-consistency resulting from the difficulty to define monomer energies corresponding to the applied… read more here.
Keywords: interaction energies; interaction induced; explicitly correlated; interaction ... See more keywords