Molecular electric moments calculated by using natural orbital functional theory

TL;DR

This paper evaluates the accuracy of natural orbital functional theory (PNOF6) in calculating molecular electric moments, showing good agreement with experimental and high-level ab initio methods for a set of 21 molecules.

Contribution

It demonstrates the effectiveness of PNOF6 in predicting molecular electric moments at experimental geometries, with a comprehensive statistical analysis of errors.

Findings

PNOF6 results agree well with experimental data.

PNOF6 performs comparably to CCSD and MRSD-CI methods.

Electric moments are accurately predicted for diverse molecules.

Abstract

The molecular electric dipole, quadrupole and octupole moments of a selected set of 21 spin-compensated molecules are determined employing the extended version of the Piris natural orbital functional 6 (PNOF6), using the triple-$\zeta$ Gaussian basis set with polarization functions developed by Sadlej, at the experimental geometries. The performance of the PNOF6 is established by carrying out a statistical analysis of the mean absolute errors with respect to the experiment. The calculated PNOF6 electric moments agree satisfactorily with the corresponding experimental data, and are in good agreement with the values obtained by accurate ab initio methods, namely, the coupled-cluster single and doubles (CCSD) and multi-reference single and double excitation configuration interaction (MRSD-CI) methods.