Molecular electric moments calculated by using natural orbital functional theory

Area of Science:

• Quantum chemistry
• Computational physics
• Molecular modeling

Background:

• Accurate determination of molecular electric moments is crucial for understanding chemical properties and interactions.
• Existing computational methods may have limitations in precision and efficiency for these calculations.

Purpose of the Study:

• To evaluate the performance of the extended Piris natural orbital functional 6 (PNOF6) method for calculating molecular electric dipole, quadrupole, and octupole moments.
• To assess the accuracy of PNOF6 by comparing its results with experimental data and high-level ab initio methods.

Main Methods:

• Calculations were performed for 21 spin-compensated molecules at their experimental geometries.
• The PNOF6 method was employed using the Sadlej triple-ζ Gaussian basis set with polarization functions.
• Statistical analysis of mean absolute errors was used to evaluate performance against experimental values.

Main Results:

• The PNOF6 method demonstrated satisfactory agreement with experimental electric moments.
• Calculated moments showed good correlation with values obtained from coupled-cluster and multi-reference configuration interaction methods.
• The performance of PNOF6 was statistically validated through mean absolute error analysis.

Conclusions:

• The extended PNOF6 functional is a reliable and accurate method for determining molecular electric moments.
• PNOF6 offers a viable alternative to more computationally expensive ab initio methods for calculating these properties.
• The findings support the use of PNOF6 in future computational studies of molecular electrostatics.