A computational interface between the MOLPRO [1] electronic structure package and the APMO [2] code is presented here. The APMO code is an implementation of the nuclear and molecular orbital approach [3,4,5], in which electrons and light nuclei of molecular systems are described simultaneously with molecular orbitals at Hartree-Fock and second-order Möller-Pleset levels of theory. The APMO-MOLPRO interface extends the applicability of the APMO code by allowing to correlate the electronic structure part at higher levels of ab-initio theory and to describe the nuclear response to electronic correlation effects. Some applications are presented to illustrate the advantages of this approach over standard electronic structure treatments.

This work was first developed in the framework a joint CSIC-COLCIENCIAS project (announcement number: P2008CO1, reference: 2008CO0012). N. F. A thanks a predoctoral JAE fellowship from the CSIC. The support from MICINN (ref. FIS2010-18132) and the European COST action CODECS (reference: CM1002) is also gratefully acknowledged. The calculations were performed at the Computer Centers at the IFF (CSIC) and the Centro Técnico de Informática (CTI, CSIC)

11th Iberian Joint Meeting on Atomic and Molecular Physics, Coimbra, Portugal, 19-22 June 2011. http://iber2011.fis.uc.pt/

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