%name OHstr_freq_HOD_Torii_2021a %authors Hajime Torii, Shizuoka University %date May 21, 2021. %references H. Torii and R. Ukawa, J. Phys. Chem. B 125 (5), 1468-1475 (2021) [DOI: 10.1021/acs.jpcb.0c11461] %description Vibrational frequency of the OH stretch of HOD derived from calculations on the (water)90 clusters %numbers 3 1 0 %structure 1 H 0.0000000000 0.0000000000 0.0000000000 2 O 0.0000000000 0.0000000000 -0.9628766661 3 H 0.0000000000 0.9282309960 -1.2188428597 %sites on 1 1 %map interaction Frequency 3715.03 # unperturbed value Electric field # first source of perturbation cm^-1/(atomic unit of electric field) 3 (Electric field)^2 # second source of perturbation cm^-1/(atomic unit of electric field)^2 3 3 Reduced %map param 0.0 0.0 -853.4 # parameter values for electric field 0.0 0.0 0.0 0.0 0.0 -203620.0 # parameter values for (electric field)^2