Florian Weigend

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...

CC2 excitation energy calculations on large molecules using the resolution of the identity approximation

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...

RI-MP2: first derivatives and global consistency

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

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...

Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials

RI-MP2: optimized auxiliary basis sets and demonstration of efficiency

Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations

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 fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency

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...