Optimal Displacement Increment for Numerical Frequencies (Dataset)
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 nuclea...
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ftzenodo:oai:zenodo.org:44767 2023-05-15T17:53:13+02:00 Optimal Displacement Increment for Numerical Frequencies (Dataset) Skinn, Brian 2016-01-26 https://zenodo.org/record/44767 https://doi.org/10.5281/zenodo.44767 unknown doi:10.5281/zenodo.44807 doi:10.1021/jp309618b doi:10.1002/wcms.81 doi:10.1103/PhysRevB.46.6671 doi:10.1103/PhysRevLett.77.3865 doi:10.1016/0009-2614(93)89151-7 doi:10.1016/S0009-2614(98)00862-8 doi:10.1039/B515623H https://zenodo.org/communities/btskinn https://zenodo.org/record/44767 https://doi.org/10.5281/zenodo.44767 oai:zenodo.org:44767 info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/4.0/legalcode Vibrational Frequencies Normal Modes Analytical Hessian Numerical Hessian ORCA info:eu-repo/semantics/other dataset 2016 ftzenodo https://doi.org/10.5281/zenodo.4476710.5281/zenodo.4480710.1021/jp309618b10.1002/wcms.8110.1103/PhysRevB.46.667110.1103/PhysRevLett.77.386510.1016/0009-2614(93)89151-710.1016/S0009-2614(98)00862-810.1039/B515623H 2023-03-11T02:12:41Z 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 ... Dataset Orca Zenodo Hess ENVELOPE(-65.133,-65.133,-67.200,-67.200) |
institution |
Open Polar |
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op_collection_id |
ftzenodo |
language |
unknown |
topic |
Vibrational Frequencies Normal Modes Analytical Hessian Numerical Hessian ORCA |
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Vibrational Frequencies Normal Modes Analytical Hessian Numerical Hessian ORCA Skinn, Brian Optimal Displacement Increment for Numerical Frequencies (Dataset) |
topic_facet |
Vibrational Frequencies Normal Modes Analytical Hessian Numerical Hessian ORCA |
description |
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 ... |
format |
Dataset |
author |
Skinn, Brian |
author_facet |
Skinn, Brian |
author_sort |
Skinn, Brian |
title |
Optimal Displacement Increment for Numerical Frequencies (Dataset) |
title_short |
Optimal Displacement Increment for Numerical Frequencies (Dataset) |
title_full |
Optimal Displacement Increment for Numerical Frequencies (Dataset) |
title_fullStr |
Optimal Displacement Increment for Numerical Frequencies (Dataset) |
title_full_unstemmed |
Optimal Displacement Increment for Numerical Frequencies (Dataset) |
title_sort |
optimal displacement increment for numerical frequencies (dataset) |
publishDate |
2016 |
url |
https://zenodo.org/record/44767 https://doi.org/10.5281/zenodo.44767 |
long_lat |
ENVELOPE(-65.133,-65.133,-67.200,-67.200) |
geographic |
Hess |
geographic_facet |
Hess |
genre |
Orca |
genre_facet |
Orca |
op_relation |
doi:10.5281/zenodo.44807 doi:10.1021/jp309618b doi:10.1002/wcms.81 doi:10.1103/PhysRevB.46.6671 doi:10.1103/PhysRevLett.77.3865 doi:10.1016/0009-2614(93)89151-7 doi:10.1016/S0009-2614(98)00862-8 doi:10.1039/B515623H https://zenodo.org/communities/btskinn https://zenodo.org/record/44767 https://doi.org/10.5281/zenodo.44767 oai:zenodo.org:44767 |
op_rights |
info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/4.0/legalcode |
op_doi |
https://doi.org/10.5281/zenodo.4476710.5281/zenodo.4480710.1021/jp309618b10.1002/wcms.8110.1103/PhysRevB.46.667110.1103/PhysRevLett.77.386510.1016/0009-2614(93)89151-710.1016/S0009-2614(98)00862-810.1039/B515623H |
_version_ |
1766160930093137920 |