Reinhart Ahlrichs

Fully optimized contracted Gaussian basis sets for atoms Li to Kr

Various contracted Gaussian basis sets for atoms up to Kr are presented which have been determined by optimizing atomic self-consistent field ground state energies with respect ...

Electronic structure calculations on workstation computers: The program system turbomole

The choice of Gaussian basis sets for molecular electronic structure calculations

The choice of Gaussian type basis sets for electronic structure calculations of molecules is discussed in detail for treatments on the SCF and Cl level. This article is organize...

Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr

Contracted Gaussian basis sets of triple zeta valence (TZV) quality are presented for Li to Kr. The TZV bases are characterized by typically including a single contraction to de...

Direct computation of second-order SCF properties of large molecules on workstation computers with an application to large carbon clusters

Semidirect MP2 gradient evaluation on workstation computers: The MPGRAD program

Abstract A semidirect implementation of the closed‐shell MP2 gradient for efficient use on workstation computers is presented. The approach is based on the algorithm proposed by...

An <i>ab</i> <i>initio</i> investigation of clusters Na<i>n</i>Cl<i>n</i>

We report results of a systematic theoretical investigation on sodium chloride clusters NanCln, for n=1–6, 8, 9, 12, 15, 18, and 32. For the smaller clusters a variety of isomer...

Improvements on the direct SCF method

Abstract Three improvements on the direct self‐consistent field method are proposed and tested which together increase CPU‐efficiency by about 50%: (i) selective storage of cost...

Population analysis based on occupation numbers II. Relationship between shared electron numbers and bond energies and characterization of hypervalent contributions

The boranes B3H7 and B6H14. A theoretical investigation

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

Auxiliary basis sets to approximate Coulomb potentials

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

Calculation of excitation energies within time-dependent density functional theory using auxiliary basis set expansions

Nuclear second analytical derivative calculations using auxiliary basis set expansions

Efficient evaluation of three-center two-electron integrals over Gaussian functions

The RI (resolution of the identity) technique achieves significant increases in efficiency for various molecular electronic structure methods. This results from the approximatio...