Different Result between Gaussian and GAMESon Same Named Basis Sets

Mixed Ramp-Gaussian Basis Sets.

We discuss molecular orbital basis sets that contain both Gaussian and polynomial (ramp) functions. We show that, by modeling ramp-Gaussian products as sums of ramps, all of the required one- and two-electron integrals can be computed quickly and accurately. To illustrate our approach, we construct R-31+G, a mixed ramp-Gaussian basis in which the core basis functions of the 6-31+G basis are rep...

On the optimization of Gaussian basis sets

A new procedure for the optimization of the exponents, a j , of Gaussian basis functions, Y l (q ,w)re jr 2 , is proposed and evaluated. The direct optimization of the exponents is hindered by the very strong coupling between these nonlinear variational parameters. However, expansion of the logarithms of the exponents in the orthonormal Legendre polynomials, Pk , of the index, j: ln aj5(k50 max...

Gaussian Basis Sets for High - Quality ab Initio Calculations 3029

Different types of Gaussian basis sets for accurate LCAO calculations are discussed. For calculations designed to recover a substantial portion of the correlation energy, we suggest the use of basis sets comprising natural orbitals from correlated calculations on the atoms. These basis sets have proven to be very efficient in accounting for large fractions of the molecular correlation energy. F...

Gaussian basis sets foty use in correlated molecular calculations . IV .

An accurate description of the electrical properties of atoms and molecules is critical for quantitative predictions of the nonlinear properties of molecules and of long-range atomic and molecular interactions between both neutral and charged species. We report a systematic study of the basis sets required to obtain accurate correlated values for the static dipole (ar,), quadrupole ((Ye), and o...

Gaussian Basis Sets for Model Anharmonic Oscillator Systems