Comp Chem Resources
Vital Docs/Web pages
· CP2K Goedecker-Teter-Hutter (GTH) pseudopotentials
· CP2K Basis Set library for QuickStep
· CP2K Input Generator for Avogadro (my drive)
· CP2K: Converging CUTOFF and REL_CUTOFF
· CP2K: Energy & Force Calculation
· Quantum Espresso Input Description
· Quantum Espresso Input Generator
· Standard solid-state pseudopotentials (SSSP)
· OpenMolcas Single-ANISO Tutorial
· OpenMolcas: From Source Code to Insight
· CCP-NC
· Python Scripting for Computational Molecular Science
Video Tutorials/Courses
· Computational Materials Physics
· Cramer's Computational Chemistry Lectures
· Parallel Materials Modelling Packages
· Quantum Espresso Advanced Tutorials (*)
· Quantum Espresso & AiiDA Schools
Tutorials
· Primitive unit cell from a conventional unit cell
· CASTEP
MOF/COF Computation
· Reticular Chemistry Structure Resource
· MOF Properties through Computation
. CoRE MOF Database (Paper is here)
. MOF Nets
. Pyrene-Based Metal-Organic Frameworks: Database
. MOF Adsorbate Initializer (MAI)
. MOF Big Adsorbate Initializer (MBAI)
. Atomic Simulation Environment
Useful Publications/Book Chapters
· Computation: Nanoporous Materials
· What is NBO analysis and how is it useful...? (*)
· Electronic Structure of Molecular Solids: Bridge to the Electrical Conduction
Software: Computational Chemistry & Modelling
Gaussian Spartan NWChem ORCA CP2K Quantum Espresso embedded Quantum Espresso (eQE) VASP Crystal CASTEP DMol3 DFTB+ ONETEP Open Molcas BigDFT ADF COHP GULP Forcite QMERA RASPA2 Sorption ATOMSK VESTA Avagadro Mercury GaussView Material Studio ChemCraft CATNIP