The highly accurate calculation of molecular electronic structure requires the expansion of
the molecular electronic wavefunction to be as nearly complete as possible both in one-and …

The major source of errror in most ab initio calculations of molecular energies is the
truncation of the one‐electron basis set. A complete basis set model chemistry is defined to …

The major source of error in most ab initio calculations of molecular energies is the
truncation of the one‐electron basis set. An open‐shell complete basis set (CBS) model …

The recently introduced complete basis set, CBS-Q, model chemistry is modified to use
B3LYP hybrid density functional geometries and frequencies, which give both improved …

A simple modification of second-order Møller–Plesset perturbation theory (MP2) to improve
the description of molecular ground state energies is proposed. The total MP2 correlation …

The major source of error in most ab initio calculations of molecular energies is the
truncation of the one‐electron basis set. Extrapolation to the complete basis set second …

Total atomization energies (TAEs) of about a dozen small polyatomic molecules have been
calculated at the CCSD (T) level using correlation consistent basis sets of up to …

A proposal for extrapolation of correlated electronic structure calculations based on
correlation-consistent polarized double-and triple-zeta basis sets is evaluated. Optimum …

The major source of error in most ab initio calculations of molecular energies is the
truncation of the one‐electron basis set. A family of complete basis set (CBS) quadratic CI …

An improved complete basis set‐quadratic configuration interaction/atomic pair natural
orbital (CBS‐QCI/APNO) model is described in this paper. It provides chemical energy …