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Links - Electronic structure methods

Articles and tutorials

• CRYSTAL98 - compounds studied   
• A New Pictorial Approach to Molecular Structure and Reactivity
• Ab Initio Evaluation of the He + LiH Potential Energy Surface
• An ab Initio Study of Biological Systems
• ATMOL DOCUMENTATION SYSTEM
• Band and local properties of the electronic structure of NiCl2
• Basics of Density Functional Theory Page 1
• Center for Computational Quantum Chemistry
• Computational Thermochemistry
• Counterpoise Corrected Potential Energy Surface
• CPMD - Car-Parrinello Molecular Dynamics Manual
• CRYSTAL - Publications 1981-2000
• CRYSTAL users References
• CSE - People - Dr Klaus Doll - Publications
• Density Functional Theory -ccl
• DFT in periodic systems using local Gaussian basis sets
• Density Functional Theory
• Department of Theoretical Chemistry Molcas Downloads
• DMol - Theory and Implementation
• Dr. Schaefer's Chem 1211 Web Page
• Electronic, cohesive and thermodynamic properties of magnesium 
• EMSL Ab Initio Methods Benchmark Report -- Overview
• EMSL Ab Initio Methods Benchmark Report
• First Principles Calculations
• First Principles Simulation of Materials Properties
• Gamess Users List Local Archive By Subject
• Gordon Publications
• HF Study of Chemical Bonding in Crystalline Titanium Oxides
• III Convegno Nazionale di Informatica Chimica
• Introduction in Quantum Chemistry
• Introduction to Molecular Approaches of Density Functional Theory
• ITD - Publications
• Jones Ortiz Ceperley Many-Body Atoms Molecules In Magnetic Fields
• Linear Scaling Total Energy Pseudopotential Calculations for Large Systems
• Linear-scaling methods in ab initio quantum-mechanical calculations
• List of Publications of V.Veryazov
• Local basis `` Ab initio Tight Binding
• Mike Towler - Publications
• Molecular Modeling Reference
• MOLPRO Users Manual
• NWChem User Manual
• On-line Publications produced with CASTEP and CETEP
• On-line Reports and Publications
• Parallel Methods for First Principles Materials Simulation
• PAW-FAQ
• Population Analysis in Plane Wave Electronic Structure Calculations
• Population Analysis of Plane Wave Pseudopotential Calculations Version 3.0
• Publications - Lev Kantorovich
• Publications - R. Jones (AI meth Semiconductors)
• Publications of NCSA Condensed Matter Physics Group
• Recent publications www.qchem.pnpi.spb.ru
• S. J. Clark -publications
• S.J. Clark - Thesis
• Table of Contents, How to use the Herman-Skillman code
• Teaching Chemistry With Gaussian
• The CCP1 Newletter
• The EMBED code
• The FHI98MD Program References
• The mechanism of tritium diffusion in lithium oxide
• Theoretical and Computational Chemistry at Manchester Univ
• Topological analysis of the electron density in simple metals
• Topology of the electron density in prototypical crystals Ms Thesis of Paula Mori-Sanchez
• Turbomole - Theory
• Universal Reaction Field Model Based on ab initio HFT

People and Groups

• Ab Initio Physics Research -Joannopoulos Research Group at MIT
• Andersen Department
• Andrew Canning
• Andy Schofield's TCM Home Page
• Ángel Martín Pendás HomePage
• Atomistic Simulation Group
• CCP9
• Center for Computational Quantum Chemistry
• Computational and Theoretical Chemistry at Manchester University
• Computational Materials Science Group
• Computational, Theoretical and Quantum Chemistry Resources
• Computer Center of IMS
• CSE - CCP1 - Working Group
• CSE - CCP1
• CSE - People - Dr Barry Searle
• CSE - People - Dr Klaus Doll
• CSE - People - Dr Nic Harrison
• CSE - People - p.j.d.lindan
• CSE - People
• D-A-CH - Hafner - english
• Dr William C. Mackrodt
• Dr. Furio Cora'
• Dr. Lars Ojamäe's Home Page
• Dr. Philip Lindan
• Electron Theory, MPI Stuttgart, Germany
• Electronic Structure Exchange
• EMSL Edoardo Apra
• EMSL MSCF Request for Proposals
• FHI - Theory Department
• Gordon Group Home Page
• home page
• Homepage of Shubin Liu
• HUT-Physics, Computational Physics Group
• HUT-Physics, Homepage of EPM Group
• John A. Pople
• Matt Segall's Home Page
• Miguel Alvarez Blanco HomePage
• Mike Towler
• Mike Towler's CRYSTAL95 resources page
• MSCF - MS3
• Oxford relativistic atomic and molecular theory group
• PAW-Main (IBM)
• Pedro Salvador Home Page
• Personal communication
• Personal data - Tone Kokalj
• Peter E. Blochl
• Peter Haynes - Theory of Condensed Matter
• Peter Haynes Links Page
• PICS- PARTNERSHIP IN COMPUTATIONAL SCIENCE
• PNPI Quantum chemistry group
• Prof. Hans-Joachim Werner
• Professor Gabriel Balint-Kurti
• Psi-k 2000 Conference
• Quantum Chemistry Group HomePage
• Rajiv Shah's Home Page
• Research Activities at Theoretical Chemistry Group in Torino
• Stewart Clark - Univeristy of Durham
• The Network Psi-k
• The Network
• The Psi-k Network
• Theoretical Chemistry Group in Torino
• Theoretical Chemistry Group Staff in Torino
• Theoretical Chemistry, Technische Universitaet Muenchen
• Theoretical Chemistry, TU Muenchen, Research Interests
• Valera Veryazov
• VASP Group, Theoretical Physics Department, Vienna
• Vic Saunders
• Victor Luana HomePage
• Welcome to Department of Theoretical Chemistry
• Wilfried Aulbur's Home Page

Software

• Molcas - Department of Theoretical Chemistry
• ACES II Manual Release 2.0
• Andersen Department Online Manuals
• Basis Sets for CRYSTAL - Mike Towler's page
• C2íñCASTEP
• CADPAC -- The Cambridge Analytic Derivatives Package
• CASTEP and CETEP Pages
• CCM Software Catalog
• CCM Software Deployment Grid for the ARL MSRC
• CCP1 Software - GAMESS-UK
• Chemistry Software at the University of Manchester
• Counterpoise Corrected Potential Energy Surfaces
• CRYSTAL - Electronic Structure of Periodic Systems
• CRYSTAL - The Electronic Structure of Periodic Systems
• CRYSTAL98 - Auxiliary Basis Sets
• CRYSTAL98 Serial Benchmarks
• CRYSTAL98
• CSE - CRYSTAL
• CSE - UKCP
• Customization and configuration of XCrySDen
• DeFT - CSIR Chemistry Software Exchange
• Extensible Computational Chemistry Environment
• Format for Gaussian wavefunction file gwfn.data
• Free Software (castep-cetep UTILITIES)
• GAMESS Home Page
• Institut fuer Theoretische Chemie, Pseudopotentiale
• Materialia -Materialia-Biosym-faststruc.htc
• MO Server
• MOLPRO quantum chemistry Package
• NWChem - a computational chemistry package
• Official Gaussian Web Site
• Paratec 4.1 Online Documentation
• Q-Chem, Inc. Developer and provider of Quantum Chemistry Software
• Quantum Mechanics
• Quantum Mechanics-based Software
• ROOTHAAN-HARTREE-FOCK GROUND STATE ATOMIC WAVE FUNCTIONS
• SAL- Other Scientific Fields - Chemistry, Biology & Related
• Schrödinger, Inc Jaguar Program
• SCM Home of ADF and BAND (Density Functional codes for chemical research)
• THE COLUMBUS HOME PAGE
• The EMBED code
• The JEEP project - first-principles electronic structure program.
• The JEEP project (DFT-PBE GGA-PseudoPot)
• The MesoDyn Home Page
• The PC GAMESS Homepage
• Theoretical software Page - Cambridge
• Utilisation d'Embed à l'IDRIS
• VASP Group, Theoretical Physics Department, Vienna
• VASP Program
• WIEN95
• WIEN97
• XCrySDen - Official Page
• XCrySDen as a GUI for CRYSTAL95-98

HPC Main Partners

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