Accurate Coulomb-fitting basis sets for H to Rn
A series of auxiliary basis sets to fit Coulomb potentials for the elements H to Rn (except lanthanides) is presented. For each element only one auxiliary basis set is needed to...
A series of auxiliary basis sets to fit Coulomb potentials for the elements H to Rn (except lanthanides) is presented. For each element only one auxiliary basis set is needed to...
A new implementation of the approximate coupled cluster singles and doubles method CC2 is reported, which is suitable for large scale integral-direct calculations. It employs th...
Gaussian basis sets of quadruple zeta valence quality for Rb-Rn are presented, as well as bases of split valence and triple zeta valence quality for H-Rn. The latter were obtain...
The convergence of the second-order Møller–Plesset perturbation theory (MP2) correlation energy with the cardinal number X is investigated for the correlation consistent basis-s...
A direct HF algorithm using the resolution of identity for Coulomb and exchange integrals (RI-HF) was implemented within the program system TURBOMOLE. A variational procedure fo...
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