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Quantum-Mechanical Information Content of Multiples hartree-fock Solutions. The Multi-Reference hartree-fock Configuration Interaction Method

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Journal of Modern Physics 2014年第7期5卷 543-548页

作者： Luiz Augusto Carvalho Malbouisson Antonio Moreira de Cerqueira Sobrinho Micael Dias de Andrade 1Departamento de Física do Estado Sólido do Instituto de Física da UFBA Salvador Brazil 2Departamento de Físico-Química do Instituto de Química da UFRJ Rio de Janeiro Brazil Departamento de Física do Estado Sólido do Instituto de Física da UFBA Salvador Brazil

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

关键词： Multiple hartree-fock Solutions Quantum Mechanical Information Content Multi-Reference hartre-fock Configuration Interaction Method

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