Ab initio Methods
Introduction to Quantum Chemistry
Hartree-Fock Theory
Thomas-Fermi Theory
The local density approximation
Multiple Determinant Wavefunctions
Configuration Interaction
Configuration Interaction 2
CCQC - An Introduction To Configuration Interaction Theory
Quadratic Configuration Interaction
Coupled Cluster Theory
Coupled Cluster Theory 2
Møller-Plesset Perturbation Theory
Perturbation Theory
Gaussian-2 Theory
Density Functional Theory
Density Functional Theory 2
Density Functional Theory 3
Density Functional Theory 4
Density Functional Theory 5
Density Functional Theory 6
Nobel Prize In Chemistry To Walter Kohn For Fundamental Work In Density Functional Theory
VU Research Group - Department of Theoretical Chemistry
SCM: Home of ADF and BAND (Density Functional codes for chemical research)
Density Functional Theory And Time-Dependent Density Functional Theory
Time-Dependent Density Functional Theory
Time-Dependent Density Functional Theory 2
MSC - Time Dependent Density Functional Theory
Combined Quantum Mechanical And Molecular Mechanical (QM/MM) Methods
Hybrid QM/MM Methods
Hybrid QM/MM Methods 2
Methods In Computational Chemistry
Semi-Empirical Methods
Semi-Empirical Quantum Chemistry
Semi-Empirical Theory
Semi-Empirical Hartree Fock
Computational Chemistry - CDNO, INDO, NDDO, MINDO, MNDO, AM1, PM3
Complete Neglect Of Differentatial Overlap
Molecular Dynamics
Molecular Dynamics
Molecular Dynamics 2
Molecular Dynamics 3
Molecular Dynamics 4
Molecular Dynamics 5
Molecular Dynamics 6
Molecular Dynamics 7
Molecular Dynamics 8
A Molecular Dynamics Primer
Commercial Companies
Gaussian Inc: Gaussian 98
Q-Chem, Inc: Q-Chem
Schrödinger, Inc: Jaguar Program
Wavefunction: Spartan
Molecular Simulations Inc: Insight II, Discover
Hypercube Inc: HyperChem 6
MDL Information Systems, Inc.
ACD/Labs Products
WWW Chemistry Sites at Commercial Organizations
Academic Institutions
Texas Center For Advanced Molecular Computation
Materials and Process Simulation Center
Cambridge University Chemical Laboratory
Department of Chemistry at Harvard University
Chemistry at Emory
List of Academic Institutions
Softwares
AMBER
TINKER Molecular Modeling Package
Graphics Interface for OpenMol (gOpenMol)
MOLPRO
MOLCAS
GROMACS
CONCOORD
Lucretius - Molecular Dynamics Simulation Program
ORAC - Molecular Dynamics Program To Simulate Solveted Biomolecules
MDynamix - Molecular Dynamics Program
3D Molecular Dynamics Software
Software Links
Universal Molecular Modeling Software List
CSIR: Chemistry Software Exchange
Standardization of Computational Chemistry Software
Software Houses
Molecular Modelling Software
Chemdex - Softwares
Others
Computational Chemistry Resources on the WWW
Chemical Databases
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