La2

[студент]

а может Gamess посчитать La2? а то что-то не получается

[VTur]

Выложите *.out файл.

[студент]

Прошу:

[VTur]

Что-то с базисом. Посмотрите поддерживает ли этот базис La и допускает ли он поляризационные функции. Вроде нельзя.


MINI Minimal Basis
------------------
Elements Contraction
H - He: (3s) -> [1s]
Li - Ne: (6s,3p) -> [2s,1p]
Na - Ar: (9s,6p) -> [3s,2p]
References
S. Huzinaga, Ed., J. Andzelm, M. Klobukowski, E. Radzio-Andzelm, Y. Sakai, H. Tatewaki in Gaussian Basis Sets for Molecular Calculations: Elsevier, Amsterdam, 1984.

Huzinaga MINI Minimal Basis
---------------------------
Elements Contraction References
H - He: (3s) -> [1s] S. Huzinaga, Ed., J. Andzelm, M. Klobukowski,
Li - Ne: (6s,3p) -> [2s,1p] E. Radzio-Andzelm, Y. Sakai, H. Tatewaki in
Na - Ar: (9s,6p) -> [3s,2p] Gaussian Basis Sets for Molecular Calculations:
Elsevier, Amsterdam, 1984.

The MINI minimal basis sets use 3 Gaussians to expand each AO. Exponents
and contraction coefficients were determined by minimizing the energy
for the resticted Hartree-Fock groundstate. In the paper of Tatewaki and
Huzinaga (H. Tatewaki and S. Huzinaga, J. Comp. Chem. 1, 205 (1980)) these
were called the MINI-1 basis sets.

Main group elements in this set have their valence orbitals scaled by
factors determined by John Deisz of North Dakota State University.
These scale factors were determined by minimizing the energy of a set
of one and two heavy atom molecules at the experimental geometry. The
actual value is an average over 20 - 30 molecules.