1. 計算化學 Computational chemistry codes used in our lab
   • ACES III/II (Florida QTP version)
   • ACES II (Mainz-Austin-Budapest-Version)
   • Avogadro, manual
   • BAGEL
   • CFour (successor to ACES II MAB)
   • Gabedit, 2.1.0 manual
   • GAMESS (US)
     • Firefly (PC GAMESS)
     • PCGAM: Graphical and input generator for GAMESS
   • Gaussian 09, Manual, KEYWORDS, IOp reference
     Gaussian 03, Manual, KEYWORDS, IOp reference
   • GaussSum, Documentation
   • Heidelberg MCTDH package for quantum dynamics
   • iOpenShell ezSpectrum
   • MOLCAS ; as well as OpenMOLCAS at GitHub and GitLab
   • MOLDEN
   • MOLPRO, manual links: HTML, irrep, 2015.1.44, 2010.1, 2008.1
   • MOPAC
     • MOPAC 2002 Fujitsu, KEYWORDS
     • Open MOPAC (MOPAC 7.1/2016), Manual
     • MOPAC 2009
   • MRCC, manual
   • MSINDO manual links: 3.8, 3.3
   • NBO 7.0 manual
   • NWChem 7.2.2, Manual ; and its graphical interface ECCE
   • ORCA, manual links: 6.0.0, 5.0.4. 4.2.0. 3.0.3. 3.0.2, 3.0.1, 3.0, 2.9
     
   • Q-Chem, 6.1 ; and its IQmol Molecular Visualization Software
   • TINKER
   • UCSF CHIMERA
   • XTB ; User guide
     
     
   • Manas Sharma's Basis Set Format Converter
   
   
2. 計算環境 Computational environment
   • Fortran Compilers
     • Intel Fortran Compiler (OneAPI base download), Intel Toolkits Download
     • Intel Math Kernel Library Link Line Advisor
     • NVIDIA HPC SDK
     • PathScale Fortran Compier
     • Portland Fortran (PGI) Compiler
   • Numerical Libraries
     • ATLAS Library
     • AMD Optimizing CPU Libraries (ACOL, former ACML)
     • BLAS Library
     • LAPACK Library
     • High-Performance BLAS by Kazushige Goto
     • IMSL Library
   • GPU related
     • NWChem for Φ
   
   
3. 計算生物 Computational biology
   • AutoDock
   • HADDOCK
   
   
4. 交大圖書館Wiley電子書(化學主題)
5. Encyclopedia of Computational Chemistry
6. Dave Young's Chemical Topics
   
   
7. 能量單位轉換表
   • Energy Conversion Table with detailed explanation
   • Molecular Energy Conversion Table
   • Energy Conversion Table created by D. Zhang at UCSD
   • Energy Conversion Tool at NIST

Other resources:
• Orbital Viewer