Optimal Displacement Increment for Numerical Frequencies (Dataset)

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

1H-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 nuclear Hessian, normal modes, and harmonic vibrational frequencies were then computed using analytical (ANFREQ) and numerical (NUMFREQ) methodologies. The numerical Hessians were computed with nuclear (Cartesian) displacement increments ranging from 0.0001 Bohr to 0.1 Bohr. The geometry optimization was conducted using the parameters of the TIGHTOPT simple input keyword; KS-SCF and CP-SCF calculations used VERYTIGHTSCF thresholds. An analysis of the deviation of normal modes and harmonic frequencies for each numerical Hessian computation from the analytical Hessian results was presented as a single-figure presentation (SFP) at the 2016 Virtual Winterschool on Computational Chemistry (http://winterschool.cc). This SFP can be found at doi:10.5281/zenodo.44807. For the initial OPT and ANFREQ, the following files are provided: PQ_OPT_AFQ.engrad -- Gradient data PQ_OPT_AFQ.gbw -- Wavefunction PQ_OPT_AFQ.hess -- Hessian data PQ_OPT_AFQ.out -- Computation output PQ_OPT_AFQ.trj -- Optimization trajectory (multi-frame OpenBabel XYZ) PQ_OPT_AFQ.txt -- ORCA input file PQ_OPT_AFQ.xyz -- Optimized geometry For each following NUMFREQ, the following files are provided, where the number at the end of the filename indicates the nuclear displacement increment in Bohrs: PQ_NFQ_0.####.hess -- Hessian data PQ_NFQ_0.####.out -- Computation output PQ_NFQ_0.####.txt -- ORCA input file Since ORCA does not report non-mass-weighted normal modes, these are provided separately for each calculation as modes_0.####.csv (modes_A.csv for the analytical Hessian.) The dot products of each normal mode from the numerical Hessian computations with the corresponding mode in the analytical Hessian calculation (modes ordered as presented in the ORCA output) are ...