Optimal Displacement Increment For Numerical Frequencies (Dataset)

• Main Author: Skinn, Brian
• Format: Dataset
• Language: unknown
• Published: Zenodo 2016
• Subjects: Vibrational Frequencies; Normal Modes; Analytical Hessian; Numerical Hessian; ORCA; Hess; Orca
• Online Access: https://dx.doi.org/10.5281/zenodo.44767; http://zenodo.org/record/44767

1 H -pyrrolo[3,2- h ]quinoline [Gorski, 2012] was optimized in ORCA v3.0.3 [Neese, 2012; http://orcaforum.cec.mpg.de] using RPBE [Perdew, 1992 and 1996] with the def2-TZVP basis sets [Weigend, 1998], and the def2-TZVP/J auxiliary bases [Weigend, 2006] for the RI approximation [Vahtras, 1992]. The nu...