Ab initio compact group model potentials for describing environment effects in cluster calculations

✍ Scribed by Cruz Hern�ndez, Norge; Sanz, Javier Fdez.

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 266 KB
• Volume: 20
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(199908)20:11<1145::aid-jcc5>3.0.co;2-i

✦ Synopsis

A method for the determination of ab initio group model potentials within the Hartree᎐Fock framework is reported. Following the theory of separability of many electron systems, a new way to incorporate the effect of complete chemical entities by means of polycenter compact model potentials is presented. The interaction between active and frozen electrons is partitioned as a sum of long-and short-range terms. The long-range term is described as the effect of y2 e charges placed in the center of the charge of the frozen group molecular orbitals; the short-range one, the exchange and Pauli repulsion, is developed as a spectral representation in a nonorthogonal basis set. An algorithm to solve the problem associated with the rotation of the polycenter model potential is presented and implemented in an all-purpose quantum chemical program. In order to check the method, a group model potential for H O was 2 obtained and tested.