A Combined Method Of G-Particle-Hole Hypervirial Equation And Equations-Of-Motion: A Symmetry-Adapted Approach

O.B. OÑA; D.R. ALCOBA; G.E. MASSACCESI; J.J. TORRES; L. LAIN; A. TORRE

Santiago de Chile

Congreso; Tenth Triennial Congress Of The World Association Of Theoretical And Computational Chemists (Watoc-2014); 2014

World Association Of Theoretical And Computational Chemists

In this work, we propose a procedure to determine electronic energies in molecular systems which combines the G-particle-hole Hypervirial equation method [1] and equations-of-motion techniques [2].  The introduction of the point group symmetry in this framework turns out particularly interesting for reducing computational costs. Furthermore, this combined method allows one to determine high accuracy energies of ionized, electron attached and electronically excited states. Several applications, including a study of the low-lying excited states torsional potentials in the ethylene molecule, are presented. References: [1] D.R. Alcoba, C. Valdemoro, L.M. Tel, E. Perez-Romero, Int. J. Quantum Chem. 111 (2009) 3178; [2] M. Bouten, P. Van Leuven, M.V. Mihailovich, M. Rosina, Nucl. Phys. A 202 (1973) 127; J. Simons, Adv. Quantum Chem. 213 (2005) 50.