Harmonic Vibrational Frequencies: Approximate Global Scaling Factors for TPSS, M06, and M11 Functional Families Using Several Common Basis Sets.
We propose new approximate global multiplicative scaling factors for the DFT calculation of ground state harmonic vibrational frequencies using functionals from the TPSS, M06, and M11 functional families with standard correlation consistent cc-pVxZ and aug-cc-pVxZ (x = D, T, and Q), 6-311G split valence family, Sadlej and Sapporo polarized triple-ζ basis sets. Results for B3LYP, CAM-B3LYP, B3PW91, PBE, and PBE0 functionals with these basis sets are also reported. A total of 99 harmonic frequencies were calculated for 26 gas-phase organic and nonorganic molecules typically found in detonated solid propellant residue. Our proposed approximate multiplicative scaling factors are determined using a least-squares approach comparing the computed harmonic frequencies to experimental counterparts well established in the scientific literature. A comparison of our work to previously published global scaling factors is made to verify method reliability and the applicability of our molecular test set.
Department of Physics and Nuclear Engineering, US Military Academy , West Point, New York 10996, United States.
D O
http://orcid.org/0000-0001-5098-5547
DO
Kashinski
Department of Physics and Nuclear Engineering, US Military Academy , West Point, New York 10996, United States.
G M
GM
Chase
Department of Physics and Nuclear Engineering, US Military Academy , West Point, New York 10996, United States.
R G
RG
Nelson
Department of Physics and Nuclear Engineering, US Military Academy , West Point, New York 10996, United States.
O E
OE
Di Nallo
Department of Physics and Nuclear Engineering, US Military Academy , West Point, New York 10996, United States.
A N
AN
Scales
Department of Physics and Nuclear Engineering, US Military Academy , West Point, New York 10996, United States.
D L
DL
VanderLey
Weapons and Materials Research Directorate, Army Research Laboratories , Aberdeen Proving Grounds, Maryland 21005, United States.
E F C
EF
Byrd