Symmetry-adapted formulation of the hybrid treatment resulting from the G-particle-hole Hypervirial equation and equations of motion methods: a procedure for modeling solids

TORRES-VEGA, JUAN J.; MASSACCESI, GUSTAVO E.; RÍOS, ELÍAS; CAMJAYI, ALBERTO; TORRE, ALICIA; LAIN, LUIS; OÑA, OFELIA B.; TIZNADO, WILLIAM; ALCOBA, DIEGO R.

JOURNAL OF MATHEMATICAL CHEMISTRY

SPRINGER

Año: 2021 vol. 59 p. 488 - 504

0259-9791

Highly accurate electron affinities and ionization potentials of chemical systems were described by means of the procedure called GHV-EOM (Valdemoro et al, in Int J Quantum Chem 112:2965, 2012), which combines the G-particle-hole hypervirial (GHV) equation method (Alcoba et al, in Int J Quantum Chem 109:3178, 2009) and that of the equations-of-motion (EOM), by Simons and Smith (Simons and Smith, in J Chem Phys 58:4899, 1973). The present work improves that hybrid method by introducing the point group symmetry within its framework, providing a higher computational efficiency. We report results which show the achievements attained by using the symmetry-adapted methodology. The new formulation turns out to be particularly suitable for characterizing solid models, as cyclic one-dimensional chains.