The Hartree-Fock equation is non-linear and
has, in principle, multiple solutions. The ωth HF extreme and its associated virtual spin-orbitals furnish an orthogonal base Bω of the full configuration
interaction space. Although all Bω bases generate the same CI space, the corresponding configurations of each Bω base have distinct quantum-mechanical
information contents. In previous works, we have introduced
a multi-reference configuration interaction method, based on the multiple extremes of
the Hartree-Fock problem. This method was applied to calculate the permanent electrical dipole and
quadrupole moments of some small molecules using minimal and double, triple and
polarized double-zeta bases. In all cases were possible, using a reduced number
of configurations, to obtain dipole and quadrupole moments in close agreement
with the experimental values and energies without compromising the energy of
the state function. These results show the positive effect of the use of the
multi-reference Hartree-Fock bases that allowed a better extraction of quantum
mechanical information from the several Bω bases. But to extend these ideas for larger
systems and atomic bases, it is necessary to develop criteria to build the multireference Hartree-Fock bases. In this project, we are beginning a study of the non-uniform
distribution of quantum-mechanical information content of the Bω bases, searching
identify the factors that allowed obtain the good results cited above
Cite this paper
Malbouisson, L. , Sobrinho, A. and Andrade, M. (2014) Quantum-Mechanical Information Content of Multiples Hartree-Fock Solutions. The Multi-Reference Hartree-Fock Configuration Interaction Method. Journal of Modern Physics
, 543-548. doi: 10.4236/jmp.2014.57065
 (a) Barbosa, A.G.H. and Nascimento, M.A.C. (2002) Generalized Multistructural Method: Theoretical Foundations and Applications. In: Cooper, D.L., Ed., Valence Bond Theory, Elsevier Science BV, Amsterdam.
(b) Bundgen, P., Grein, F. and Thakkar, A.J.J. (1995) Molecular Structure Quantum Chemistry, 334, 7.
(c) Palmieri, P., Tarroni, R., Mitrushenkov, A.O. and Rettrup, S. (1998) The Journal of Chemical Physics, 109, 7085. http://dx.doi.org/10.1063/1.477391
(d) Ayala, P.Y. and Schlegel, H.B. (1998) The Journal of Chemical Physics, 108, 7560.
 Malbouisson, L.A.C. and Vianna, J.D.M. (1990) Journal de Chimie Physique et de Physico-Chimie Biologique, 87, 2017.
 Malbouisson, L.A.C., Martins, M.G.R. and Makiuchi, N. (2006) International Journal of Quantum Chemistry, 106, 2772. http://dx.doi.org/10.1002/qua.21035
 Sobrinho, A.M.C., Nascimento, M.A.C., de Andrade, M.D. and Malbouisson, L.A.C. (2008) International Journal of Quantum Chemistry, 108, 2595. http://dx.doi.org/10.1002/qua.21672
 Malbouisson, L.A.C., de Andrade, M.D. and Sobrinho, A.M.C. (2012) International Journal of Quantum Chemistry, 112, 3409. http://dx.doi.org/10.1002/qua.24272
 de Andrade, M.D., Nascimento, M.A.C., Mundim, K.C., Sobrinho, A.M.C. and Malbouisson, L.A.C. (2008) International Journal of Quantum Chemistry, 108, 2486. http://dx.doi.org/10.1002/qua.21666
 New Double-Zeta Bases for Li and Be Not Yet Published.
 Multiple HF Solutions for LiH Not Yet Published.
 Chen, M.S., Han, J. and Yu, P.S. (1996) IEEE Transactions on Knowledge and Data Engineering, 8, 866. http://dx.doi.org/10.1109/69.553155
 Witten, I.H. and Frank, E. (2005) Data Mining: Practical Machine Learning Tools and Techniques. 2th Edition, Morgan Kaufmann, San Francisco.