Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu

Consistent gaussian basis sets of Triple-Zeta valence with polarization quality for solid-State Calculations

Consistent basis sets of triple-zeta valence with polarization quality for main group elements and transition metals from row one to three have been derived for periodic quantum-chemical solid-state calculations with the crystalline-orbital program CRYSTAL. They are based on the def2-TZVP basis sets developed for molecules by the Ahlrichs group. Orbital exponents and contraction coefficients ha...

All-electron Gaussian basis sets of double zeta quality for the actinides.

For the actinides, two segmented all-electron basis sets of valence double zeta quality plus polarization functions (DZP) are developed. One of them must be used along with the non-relativistic Hamiltonian, whereas the other with the Douglas-Kroll-Hess (DKH) one. Adding diffuse functions of s, p, d, f, and g symmetries to the non-relativistic and relativistic sets, augmented basis sets are deve...

A comparison of polarized double-zeta basis sets and natural orbitals for full configuration interaction benchmarks

We compare several standard polarized double-zeta basis sets for use in full configuration interaction benchmark computations. The 6-31G**, DZP, cc-pVDZ, and Widmark–Malmqvist– Roos atomic natural orbital ~ANO! basis sets are assessed on the basis of their ability to provide accurate full configuration interaction spectroscopic constants for several small molecules. Even though highly correlate...

Highly accurate CCSD(R12) and CCSD(F12) optical response properties using standard triple-zeta basis sets.

Coupled-cluster response theory for frequency-dependent optical properties within the coupled-cluster singles-and-doubles model (CCSD) has been derived and implemented for ansatz 2 of the explicitly correlated CCSD(R12) and CCSD(F12) methods as part of the program package DALTON. The basis set convergence of static dipole moments, polarizabilities, and parallel averages of first and second hype...

Triple Integral Identities and Zeta Functions