The balance between theoretical method and basis set quality: A systematic study of equilibrium geometries, dipole moments, harmonic vibrational frequencies, and infrared intensities
作者： J. Russell Thomas , Bradley J. DeLeeuw , George Vacek , T. Daniel Crawford , Yukio Yamaguchi
DOI: 10.1063/1.465764
关键词:
摘要: Analytic gradient methods have been used to predict the equilibrium geometries, dipole moments, harmonic vibrational frequencies, and infrared (IR) intensities of HCN, HNC, CO2, CH4, NH4+, HCCH, H2O, H2CO, NH3, FCCH at self‐consistent‐field (SCF), single double excitations configuration interaction (CISD), coupled‐cluster (CCSD), single, double, perturbative triple [CCSD(T)] levels theory. All studies were performed using a zeta plus polarization (TZ2P) basis set TZ2P augmented with one higher angular momentum functions [TZ (2df,2pd)]. The predicted IR compared available experimental values. geometries accurately highest Most moments found agree favorably experiment. With set, average absolute...
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