Some websites relevant to computational chemistry
- It all starts with the Periodic Table
- The Grand Atomic Orbital Table (local abridged version); NEW the Orbitron
- Atomic Orbital Energy Table
- Exact nonrelativistic energies for H--Ar and their ions
- Computer Physics Communications program library (download free for journal subscribers)
- PSIgate Chemistry portal
- Information about some common ab initio codes: MOLCAS 4, ACES II, MOLPRO, DALTON, Gaussian 9x (official home page; Gaussian 98 online help; G98 keyword guide; IOP documentation); CADPAC; Q-CHEM; GAMESS-UK; GAMESS-US; COLUMBUS; Turbomole; DIRAC; NWChem.
- MOLDEN, a freeware molecular viewer cooler than sliced bread
- Linux4Chemistry, index of chemical (incl. quantum chemical) software packages that run under Linux (and other UNIXen).
- PNL-EMSL Gaussian basis set online data base (UK mirror)
- PNL-EMSL Ab initio benchmark report
- Search the QCLDB (Quantum Chemistry Literature DataBase) online (at present for free, requires registration). [Access via intranet]
- NIST WebBook (Thermochemical data base on the WWW); see also CODATA Key Values for Thermodynamics
- DiRef and MolRef, bibliographies of spectroscopic data on diatomics and polyatomics
- CODATA Fundamental Physical Constants from NIST
- NIST Atomic Spectroscopy Database
- Chemistry Software Information Resource (CSIR)
- The Computational Chemistry List, a discussion forum about computational chemistry
- WATOC (World Association for Theoretically Oriented Chemists) home page
- Master index of chemical resources on the WWW
- Rolf Claessen's chemistry index (extensive collection of pointers by subject)
- Email discussion lists on different chemical topics
- USENET News groups of chemical interest
- List of the 1000 most cited chemists (local copy); details (local copy); search master list of top 10859
- CHIME - putting molecules on the WWW (Netscape/Explorer plug-in for molecular viewing, available for MacOS and for Windows 98, a.k.a. Macintosh 89); tutorial for the impatient; more extensive tutorials and cool sites
- Israel Chemical Society website
- IUPAC Online Guide to Chemical Nomenclature
- The G2 theory and G3 theory websites; G2/97 test set reference geometries (older site (FTP) for neutrals (HTTP), neutrals (FTP), and ions (FTP)).
- Decision Tree for Optimization Software
- NEW! NIST Engineering Statistics Handbook