Theoretical Chemistry Group,
L. S. Ornstein Laboratories,
Princetonplein 1, 3584 CC, Utrecht,
P. O. Box 80.000, 3508 TA Utrecht.
Phone +31-30-2532744, Fax +31-30-2537504
science.secr.theochem@uu.nl

Quantum chemical calculations of the electronic structure of molecules and molecular complexes are used to determine heats of formation geometries, potential energy surfaces and various molecular properties. New methods and computer-codes are developed. Main application areas are radical cations, (metal) organic chemistry and catalysis.

Vakgroeps Reunie 2009

Download 50jrTC-boek (doc)

Download 50jrTC-boek (pdf)

Quantum Chemical links

• The GAMESS-UK 8.0 User Manual and Reference Guide
  M.F. Guest, J.H. van Lenthe, J. Kendrick, K. Schoffel and P. Sherwood
  Computing for Science (CFS)

• NWChem User Documentation Release 5.1.1
  Molecular Sciences Software Group

• The ATMOL manual
• The DALTON manual
  (at university of Oslo)
• The GAUSSIAN manual
  (at www.gaussian.com)
• Gaussian Basis Set Library
  European mirror of Environmental Molecular Sciences Laboratory (EMSL)
  Gaussian Basis Set Library

• The PLUTON manual (now part of the PLATON)
  A.L. Spek (spea@xray.chem.uu.nl) xraysoft.chem.uu.nl
• The MOLDEN manual
  G. Schaftenaar (schaft@caos.kun.nl)
  
• Links to Quantum Chemistry Programs

SciFinder

• SciFinder Software

Teaching information

• Dictaat Quantumchemie
• Sheets Quantumchemie master
• Praktikum Handleiding "Theoretisch Chemisch Meten"
• Terminal/werkstation Handleiding

Other theoretical chemistry groups in the Dutch language area

• Vrije Universiteit Amsterdam
  http://www.chem.vu.nl/tc/

• Universiteit van Antwerpen
  http://www.ua.ac.be/main.aspx?c=*STRUCCHEM

• Vrije Universiteit Brussel
  http://we.vub.ac.be/~algc/

• Technische Universiteit Eindhoven
  http://w3.chem.tue.nl/en/...

• Universiteit van Groningen
  http://theochem.chem.rug.nl/

• Universiteit van Leuven
  http://cwisdb.cc.kuleuven.ac.be

• Katholieke Universiteit Nijmegen
  

  http://www.theochem.kun.nl/