CASPT2 study on low‐lying states of HMgO and HOMg

Abstract

The HMgO and magnesium monohydroxide (HOMg) have been reinvestigated using the complete active space self-consistent field (CASSCF) and multiconfiguration second-order perturbation theory (CASPT2) methods with the contracted atomic natural orbital (ANO) basis sets. The geometries of all stationary points along the potential energy surfaces (PESs) were optimized at the CASSCF/ANO levels. The ground and the first excited states of HMgO are predicted to be X

Theoretical prediction on the structures of the HMgN- and HNMg- anions using multiconfigurational methods

“…The high-level ab initio theoretical calculations indicated that the ground states of HMgO, 7 HOMg 7 and HAlN 6 are linear, which obey the Walsh rules. The high-level ab initio theoretical calculations indicated that the ground states of HMgO, 7 HOMg 7 and HAlN 6 are linear, which obey the Walsh rules.…”