Links
Online Chemistry Resources
Gaussian Basis Set Order Form (US DOE): Library of basis sets and effective core potentials for ab initio calculations on molecules.
Ken Dyall's Relativistic Basis Sets: Library of ab initio basis sets for DIRAC04, MOLFDIR calculations.
Knut Faegri's Homepage: Library of relativistic ab initio basis sets for DIRAC04, MOLFDIR calculations.
David Vanderbilt's Ultrasoft Pseudopotential Site: Library of pseudopotentials for PWscf calculations.
NIST Handbook of Basic Atomic Spectroscopic Data
NIST Computational Chemistry Comparison and Benchmark DataBase
NIST Chemistry WebBook
American Mineralogist Crystal Structure Database
Ab initio Chemistry software (Quantum mechanics):
DALTON: General purpose ab initio modeling of molecules. Sister program of DIRAC04.
DIRAC04: Relativistic (Dirac-Hartree-Fock) ab initio modeling of molecules.
GAMESS: General purpose ab initio modeling of molecules.
Gaussian03: Commercial general purpose ab initio modeling of molecules. Crystal modeling in development.
ABINIT: Density functional theory for crystals. Norm-conserving and projector-augmented (PAW) pseudopotentials.
PWscf: Density functional theory for crystals. Norm-conserving and ultrasoft (Vanderbilt) pseudopotentials.
fhi98PP: Norm-conserving pseudopotential generator (Troullier-Martins).
Opium Project: Norm-conserving pseudopotential generator (RRKJ).
Chemistry Visualization software:
JMol: Java-based structure and vibration viewer. Can act as web-server. Able to parse Gaussian03 output.
MacMolPlt: Macintosh only structure and vibration viewer, and molecule builder. Able to parse GAMESS output.