Examples Gallery¶

Here we demonstrate how one can use ChemTools to reproduce the results of published articles.

In this section, numerious examples from published scientific articles are considered. This demonstrates how ChemTools makes such computations feasible.

Conceptual Density Functional Theory¶

Examples illustrating how to compute conceptual DFT reactivity descriptors. These examples cover chemtools.conceptual module.

../_images/sphx_glr_ex001_gloabl_quadratic_energy_fmo_thumb.png

EX1: Global Quadratic Descriptors (Frontier MO)

../_images/sphx_glr_ex002_global_quadratic_energy_fd_thumb.png

EX2: Global Quadratic Descriptors (Finite Diff)

../_images/sphx_glr_ex003_global_linear_energy_fmo_thumb.png

EX3: Global Linear Descriptors (Frontier MO)

../_images/sphx_glr_ex004_global_linear_energy_fd_thumb.png

EX4: Global Linear Descriptors (Finite Diff)

../_images/sphx_glr_ex005_local_linear_ff_fmo_plot_thumb.png

EX5: Fukui Function (Frontier MO)

../_images/sphx_glr_ex006_local_linear_ff_fd_plot_thumb.png

EX6: Fukui function (Finite Diff)

../_images/sphx_glr_ex007_local_linear_dual_fmo_plot_thumb.png

EX7: Dual Descriptor (Frontier MO)

../_images/sphx_glr_ex008_global_energy_models_fmo_plot_thumb.png

EX8: Plot Energy Models (Frontier MO)

../_images/sphx_glr_ex009_global_energy_models_fd_plot_thumb.png

EX8: Plot Energy Models (FD Approach)

../_images/sphx_glr_ex010_local_quadratic_ff_fmo_contour_plot_thumb.png

EX10: 2D-Contours Quadratic Fukui Function (FMO Approach)

Density Functional Theory Based Tools¶

../_images/sphx_glr_ex001_local_ip_plot_thumb.png

EX1: Average Local Ionization Potential (IP)

Electron Localization Function (ELF)¶

../_images/sphx_glr_ex001_elf_plot_thumb.png

EX1: ELF from wave-function file

../_images/sphx_glr_ex002_elf_plot_thumb.png

EX2: ELF from wave-function file and user-defined cube

../_images/sphx_glr_ex003_elf_plot_thumb.png

EX3: ELF from Molecule and user-defined cube

../_images/sphx_glr_ex004_elf_plot_thumb.png

EX4: ELF rational vs. hyperbolic transformation

Electrostatic Potential (ESP)¶

../_images/sphx_glr_ex001_esp_plot_thumb.png

EX1: ESP from wave-function file & user-defied cube

../_images/sphx_glr_ex002_esp_plot_thumb.png

EX2: ESP from Molecule & user-defied cube

Localized Orbital Locator (LOL)¶

../_images/sphx_glr_ex001_lol_plot_thumb.png

EX1: LOL from wave-function file

../_images/sphx_glr_ex002_lol_plot_thumb.png

EX2: LOL from wave-function file and user-defined cube

../_images/sphx_glr_ex003_lol_plot_thumb.png

EX3: LOL from Molecule and user-defined cube

Non-Covalent Interactions (NCI)¶

../_images/sphx_glr_ex001_nci_plot_thumb.png

EX1: NCI from wave-function file

../_images/sphx_glr_ex002_nci_plot_thumb.png

EX2: NCI from wave-function file and user-defined cube

../_images/sphx_glr_ex003_nci_plot_thumb.png

EX3: NCI from Molecule and user-defined cube

Molecular Orbital (MO) Theory Based Local Tools¶

../_images/sphx_glr_ex001_mot_plot_thumb.png

EX1: MO from wave-function file

../_images/sphx_glr_ex002_mot_plot_thumb.png

EX1: MO from wave-function file and user-defined cube

Topological Analysis¶

../_images/sphx_glr_ex001_top_plot_thumb.png

EX1: Topology of Electron Density

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