Comp Chem Resources

Vital Docs/Web pages

· Web Elements

· Basis Set Exchange

· Auxiliary Basis Sets

· Pseudo Dojo

· CP2K Goedecker-Teter-Hutter (GTH) pseudopotentials

· CP2K Basis Set library for QuickStep

· CP2K Input Generator for Avogadro (my drive)

· CP2K Input Manual

· CP2K: HOWTOs

· CP2K: Converging CUTOFF and REL_CUTOFF

· CP2K: Energy & Force Calculation

· Quantum Espresso Input Description

· Quantum Espresso Input Generator

· Quantum Espresso Potentials

· Standard solid-state pseudopotentials (SSSP)

· OpenMolcas Single-ANISO Tutorial

· OpenMolcas Manual

· OpenMolcas: From Source Code to Insight

· eQE Manual

· Gaussian Input Description

· Gaussian PBC

· RASPA Forum

· Joaquín Barroso's Blog

· Quantum Dynamics Hub

· CCP-NC

· Online Python Compiler

· Python Scripting for Computational Molecular Science

· SLURM Commands

· SLURM Docs.

· SLURM Tutorial Videos

· Stefan Grimme’s page

· XSEDE User Guide

Video Tutorials/Courses

· Computational Materials Physics

· Cramer's Computational Chemistry Lectures

· Parallel Materials Modelling Packages

· Quantum Espresso Advanced Tutorials (*)

· Quantum Espresso & AiiDA Schools

· Electronic Temperature

Tutorials

· Primitive unit cell from a conventional unit cell

· CASTEP

· NMR Crystallography

MOF/COF Computation

· Reticular Chemistry Structure Resource

· MOF Properties through Computation

. MOF Search in CCDC-1

. MOF Search in CCDC-2

. CSD MOF Subset Explorer

. CoRE MOF Database (Paper is here)

. hMOF Database

. ToBaCCo Database

. MOF Nets

. Pyrene-Based Metal-Organic Frameworks: Database

. QMOF Data Base

. PyMOFScreen

. MOF Adsorbate Initializer (MAI)

. MOF Big Adsorbate Initializer (MBAI)

. Atomic Simulation Environment

Useful Publications/Book Chapters

· Subsystem DFT

· Computation: Nanoporous Materials

· What is NBO analysis and how is it useful...? (*)

· Electronic Structure of Molecular Solids: Bridge to the Electrical Conduction

· QUICKSTEP: CP2K

· The Mathematical Theory of Symmetry in Solids