Infrared (IR) spectroscopy is essential for understanding molecular structure. ORCA, a computational tool, accurately predicts IR spectra. ORCA, However, spectrum analysis remains laborious. This tool automates IR spectrum extraction from ORCA output files. offering a user-friendly interface for rapid spectrum interpretation. Features include ORCA output file parsing, automatic IR data extraction, and flexible analysis options, including the selection of convolution methods such as Lorentzian or Gaussian.. Users can download spectra for offline analysis.
Keywords: Infrared Spectroscopy, ORCA, Spectrum Analysis, Automation, Computational Chemistry, Data Visualization
https://chris-santos.shinyapps.io/orca_ir_extractor/
Keywords: Infrared Spectroscopy, ORCA, Spectrum Analysis, Automation, Computational Chemistry, Data Visualization
https://chris-santos.shinyapps.io/orca_ir_extractor/
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What is the primary function of an auxiliary basis set in quantum chemical calculations?
Anonymous Quiz
29%
To improve the accuracy of electron correlation methods
16%
To describe the core electrons more accurately
30%
To assist in the evaluation of two-electron integrals efficiently
14%
To reduce the computational cost of geometry optimizations
10%
To provide a better denoscription of van der Waals interactions
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What is the main advantage of the r2SCAN functional that allows it to be used effectively in the r2SCAN-3c composite method
Anonymous Quiz
21%
Improved non-covalent accuracy
34%
Faster SCF convergence with medium grids
14%
Includes exact exchange
14%
Transition metal parameters
17%
Better long-range dispersion
MDAnalysis is an object-oriented Python library to analyze trajectories from molecular dynamics (MD) simulations in many popular formats. It can write most of these formats, too, together with atom selections suitable for visualization or native analysis tools.
MDAnalysis allows one to read particle-based trajectories (including individual coordinate frames such as biomolecules in the PDB format) and access the atomic coordinates through NumPy arrays. This provides a flexible and relatively fast framework for complex analysis tasks. In addition, powerful atom selection commands are implemented. Trajectories can also be manipulated (for instance, fit to a reference structure) and written out.
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https://www.mdanalysis.org/
MDAnalysis allows one to read particle-based trajectories (including individual coordinate frames such as biomolecules in the PDB format) and access the atomic coordinates through NumPy arrays. This provides a flexible and relatively fast framework for complex analysis tasks. In addition, powerful atom selection commands are implemented. Trajectories can also be manipulated (for instance, fit to a reference structure) and written out.
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https://www.mdanalysis.org/
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* CREST 3.0 IS AVAILABLE! *
CREST 3.0 is a major overhaul of the previous code versions. A large part of the original source code was rewritten to implement calculators, optimization, and molecular dynamics routines directly, rather than relying only on the xtb program as a subprocess.
Consequently, there are performance improvements and a significant reduction of I/O operations.
Features include:
* Major code refactoring
* New input file reader
* Energy- and gradient-based interface for calculations
* Standalone ANCOPT implementation (RF optimizer with BFGS update step in approximate normal coordinates)
* Standalone MD and metadynamics module
* Standalone implementation of geometrical constraints
* New minimum energy crossing point (MECP) algorithm (see JCTC, 2022, 18 (10), 6370-6385.)
* Integration of the tblite submodule
* Integration of a GFN0-xTB submodule (see J. Phys. Chem. Lett. 2023, 14, 19, 4440–4448)
* Integration of the TOML-F parser
* Integration of a GFN-FF submodule
* Implementation of a multi-layered multi-center ONIOM calculator (see J. Phys. Chem. B 2024, 128, 13, 3145–3156, @paw61)
* Proper unit tests for the CMake build
* MSREACT mode (@gorges97)
* Implementation of X-HCFF (@zellerf)
* Effective Hessian calculator (@GereonFeldmann)
* and more ...
📄 READ the paper:
https://pubs.aip.org/aip/jcp/article/160/11/114110/3278084/CREST-A-program-for-the-exploration-of-low-energy
💻 get the code here:
https://github.com/crest-lab/crest/releases/tag/v3.0
CREST 3.0 is a major overhaul of the previous code versions. A large part of the original source code was rewritten to implement calculators, optimization, and molecular dynamics routines directly, rather than relying only on the xtb program as a subprocess.
Consequently, there are performance improvements and a significant reduction of I/O operations.
Features include:
* Major code refactoring
* New input file reader
* Energy- and gradient-based interface for calculations
* Standalone ANCOPT implementation (RF optimizer with BFGS update step in approximate normal coordinates)
* Standalone MD and metadynamics module
* Standalone implementation of geometrical constraints
* New minimum energy crossing point (MECP) algorithm (see JCTC, 2022, 18 (10), 6370-6385.)
* Integration of the tblite submodule
* Integration of a GFN0-xTB submodule (see J. Phys. Chem. Lett. 2023, 14, 19, 4440–4448)
* Integration of the TOML-F parser
* Integration of a GFN-FF submodule
* Implementation of a multi-layered multi-center ONIOM calculator (see J. Phys. Chem. B 2024, 128, 13, 3145–3156, @paw61)
* Proper unit tests for the CMake build
* MSREACT mode (@gorges97)
* Implementation of X-HCFF (@zellerf)
* Effective Hessian calculator (@GereonFeldmann)
* and more ...
📄 READ the paper:
https://pubs.aip.org/aip/jcp/article/160/11/114110/3278084/CREST-A-program-for-the-exploration-of-low-energy
💻 get the code here:
https://github.com/crest-lab/crest/releases/tag/v3.0
AIP Publishing
CREST—A program for the exploration of low-energy molecular chemical space
Conformer–rotamer sampling tool (CREST) is an open-source program for the efficient and automated exploration of molecular chemical space. Originally developed
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