site_name: NWChem site_description: NWChem Website repo_url: https://github.com/nwchemgit/nwchem-wiki site_url: https://nwchemgit.github.io edit_uri_template: 'edit/master/{path}' theme: name: material logo: assets/MS3logo.png font: false icon: edit: material/pencil view: material/eye repo: fontawesome/brands/github palette: # primary: light blue # accent: indigo # font: false - scheme: default toggle: icon: material/brightness-7 name: Switch to dark mode # Palette toggle for dark mode - scheme: slate toggle: icon: material/brightness-4 name: Switch to light mode features: # - navigation.expand - navigation.top - navigation.instant - navigation.tracking # - navigation.tabs # - navigation.tabs.sticky - navigation.indexes - navigation.footer - search.highlight - search.share - content.action.edit - content.action.view - content.code.copy extra_css: - stylesheets/extra.css use_directory_urls: false markdown_extensions: - smarty - toc: permalink: True - tables - table_captions: caption_top: false numbering: true - caption - footnotes: SEPARATOR: _footnote_ # - markdown_katex: # no_inline_svg: True # insert_fonts_css: True # macro-file: macros.tex - pymdownx.arithmatex: generic: true #extra_javascript: # - 'https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.0/MathJax.js?config=TeX-MML-AM_CHTML' - mdx_math: enable_dollar_delimiter: True - pymdownx.tilde - attr_list - md_in_html extra_javascript: - css/mathjax.js - https://polyfill.io/v3/polyfill.min.js?features=es6 - https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-chtml.js # - https://cdnjs.cloudflare.com/ajax/libs/mathjax/3.2.2/MathJax.js?config=TeX-AMS_HTML nav: - 'NWChem Homepage': index.md - 'NWChem Manual': Home.md - 'How to get NWChem': - Download.md - Compiling-NWChem.md - 'Introduction ': - Getting-Started.md - NWChem-Architecture.md - Capabilities.md - Top-level.md - Geometry.md - Basis.md - ECP.md - Relativistic-All-electron-Approximations.md - Quantum-Mechanical-Methods: - Hartree-Fock-Theory-for-Molecules.md - Density-Functional-Theory-for-Molecules.md - Excited-State-Calculations.md - RT-TDDFT.md - 'Plane-Wave Density Functional Theory': Plane-Wave-Density-Functional-Theory.md - TCE.md - MP2.md - CCSD.md - Multiconfiguration_SCF.md - 'Molecular GW': GW.md - Quantum Molecular Dynamics: - Plane-Wave-Density-Functional-Theory.md - Gaussian-Basis-AIMD.md - Hybrid Approaches: - Solvation-Models.md - VEM-Model.md - ONIOM.md - QMMM: - qmmm_introduction.md - QMMM table of contents: QMMM.md - QMMM Restart and Topology Files: - Overview: QMMM_Restart_and_Topology_Files.md - QMMM_Preparation_Prerequisites.md - Qmmm_preparation_basic.md - Qmmm_preparation_solvation.md - Qmmm_preparation_constraints.md - QMMM Input File: - Overview: QMMM_Input_File.md - QMMM_QM_Parameters.md - QMMM_MM_Parameters.md - QMMM_QMMM_Parameters.md - QMMMM Single Point Calculations: - QMMM Ground State Energy and Gradient: qmmm_sp_energy.md - QMMM Excited State Energy: QMMM_Excited_States.md - QMMM Properties: qmmm_sp_property.md - QMMM ESP Charge Analysis: QMMM_ESP.md - QMMM Potential Energy Surface Analysis: - QMMM Optimization: Qmmm_optimization.md - QMMM Transition States: QMMM_Transition_States.md - QMMM Hessians and Frequency: Qmmm_freq.md - QMMM Reaction Pathway Calculations with NEB: Qmmm_NEB_Calculations.md - QMMM_Dynamics.md - QMMM_Free_Energy.md - QMMM_Appendix.md - Bq.md - 1D-RISM.md - Potential Energy Surface Analysis: - Geometry-Optimization.md - Hessians-and-Vibrational-Frequencies.md - Constraints.md - Nudged-Elastic-Band-and-Zero-Temperature-String-Methods.md - Electronic Structure Analysis: - Properties.md - ESP.md - DPLOT.md - Other-Capabilities: - Electron-Transfer.md - Python.md - Quantum.md - VSCF.md - CCCA_method.md - Interface.md - Molecular Mechanics: - Prepare.md - MD.md - Analysis.md - Format_of_MD_Files.md - Python.md - NWChem Examples: - Sample.md - Geometry-examples.md - Benchmarks.md - Known-Bugs.md - 'FAQ': FAQ.md - 'NWChem Tutorials': Tutorials.md - Forum.md - 'Archived Forum': Archived-Forum.md - 'EMSL Arrows': EMSL_Arrows.md - Supplementary Information: - Global Arrays: "https://hpc.pnl.gov/globalarrays/" - ARMCI.md - Interfaces-with-External-Software.md - Software-supporting-NWChem.md - Containers: Containers.md - Documentation in PDF format: "https://nwchemgit.github.io/nwchemusermanual.pdf" plugins: - search - alternate-link - bibtex: bib_file: "docs/refs.bib" csl_file: "docs/journal-of-chemical-theory-and-computation.csl" - print-site: add_to_navigation: false print_page_title: 'Print Site' add_print_site_banner: false # Table of contents add_table_of_contents: true toc_title: 'Table of Contents' toc_depth: 6 # Content-related add_full_urls: false enumerate_headings: true enumerate_figures: true add_cover_page: true cover_page_template: "docs/assets/other_cover_page.tpl" path_to_pdf: "" include_css: false enabled: true exclude: - Home* - Archived-Forum* - EMSL*