Wellington

• Victoria, University of Wellington
• outlook calendar
• SCPS room booking tool
• staff tools
• School of Physical Sciences
• MacDiarmid Institute
• MacDiarmid Calendar
• Research funding
• ITS: Information Technology Services
• rubbish microsoft spam page
• my vuw staff page
• Campus Map
• vuw open access search engine
• how to schedule panopto recording
• library search
• setup teaching survey
• panopto
• Rapoi documentation

Useful

• Multi timezone meeting planner
• SourceForge

Personal

• for Clook Spam filter you need to request an e-mail via Clook Cpanel
• Clook Cpanel ignore the error and enter password

Imperial

• Imperial web-mail
• Spam control service
• Imperial Chemistry Department
• ICT
• College calendar
• TeamUp room schedule

Computing

Storage

• Dropbox-web
• VUW OneDrive-web
• IC OneDrive-web
• BOX-web
• DROBO-web note: very very slow!
• Imperial's data repository
• Imperial large file exchange server
• VUW large file exchange

Services

• my queues admin
• express queue information
• my express queue accounts
• manage hpc group
• manage pq-ph access
• manage gaussian access
• hpc info on cx1 job sizing
• SCAN imperials HPC
• UK national supercomputer

Macs

• Macs in Chemistry
• Apple USA, Apple UK
• when to buy a mac
• Microsoft Mac
• Tidbits
• High performance computing on Mac
• Detailed specs for each type of Mac

Links to Quantum Chemistry

Quantum Chemistry

• CECAM
• psi-k
• EPSRC NCCS
• computational chemistry projects: the CCP's
• quantum chemistry program exchange
• the computational chemistry list: CCL

Codes and Software

Quantum Codes

• Gaussian
  • G16 keywords
  • G16 utilities
  • examples and exercises from the exploring chemistry textbook
  • the official G09 pages are gone but this website has a copy of the keywords thiele G09
• require a licence
  • ADF
  • Turbomole
  • Molcas
  • Molpro
  • QChem
• free
  • ORCA
  • Psi4
  • OpenMolcas
  • Dalton
  • GAMES-US
• solid state
  • Crystal
  • CASTEP
  • VASP
  • siesta
  • Quantum Expresso

Solvation

• Minnesota Solvation Database experimental database for use with QC
• FreeSolv experimental database for use with MD
• CombiSolv-QM and CombiSolv-Exp paper, database is the ESI
• Compsol database 2024 a downloadable excel of solvation G,TS,H, citing paper

QC visualisation

• CLYview
• Avogadro
• WebMO
• Schrödinger's PyMol
• VEASTA visualisation for electronic structural analysis, solid state

MD codes and visualisation

• VMD
• TRAVIS
• CPMD and CPMD tips
• CP2K
• AMBER, tutorials
• TINKER
• EMC enhanced monte carlo

Pseudo Potentials, Basis Sets and Force Field parameters

• Stuttgart PPs
• Peterson Group
• link basis sets and pseudopotentials in a number of different program formats
• DFT Functional Repository

Analyse

• NBO program
• AIMAll
• Multiwfn
• Bader analysis
• POLYRATE program
• VARIFLEX program
• zeo++ pore volume measures
• ABcluster a cluster sampling code
• BootD3 provides uncertainty limits for D3 corrections
• software from the Bonn groups such as xtb, dftd3, dftd4, TRAVIS, ORCA.
• EPS elemental data
• assignment of NMR (from the Goodman group in Cambridge)
• NMR Chemical Shift Repository