Introduction

The Institute of Theoretical and Computational Chemistry (ITCC) was officially inaugurated in Nanjing University on June 4, 2001. The ITCC is set up within the "special zone" recently created by the University to facilitate and promote academic exchange and excellence in the field of theoretical and computational chemistry. The primary goal of the Institute is to establish a first-class modern research center for theoretical and computational chemistry in China with international status and recognition. The Institute will strive to serve as a major center to attract domestic and international talents and to train Ph. D students and postdoctoral fellows in theoretical and computational chemistry. The research projects of the ITCC covers three main branches of theoretical and computational chemistry: (1) quantum chemistry, (2) reaction dynamics, and (3) statistical theory and molecular simulation. The Institute aims at and has achieved much progress in developing comutational methods and softwares for large molecular and condensed systems, using various theoretical methods to investigate reaction mechanisms of chemical, biological and meterial systems, and computation-driven organic synthesis. The ITCC has excellent facilities for theoretical and computational research.

• IBM eServer xSeries Opteron275DP (16 nodes with infiniband connection + 16 nodes with giganet connection)
• IBM BladeCenter JS21 2 dual-core 2.5GHz Power970 (9 nodes)
• SGI Altix330 server (16 CPUs)
• Dell 2-CPU Xeon high performance workstations
• Opteron Dual Dual-core high performance workstations
• P4、Althon XP high performance PCs
• HP TC2120 P4 high performance server
• 64-processor SGI Origin 3800 supercomputer @univerity
• 16-processor Dawning 3000 server @colloge

• Amber (9.0)
• Molecular mechanics software 
• Gaussian03 (D.01&B.04)、Gaussian98 (A.11.3,etc) <Gaussian Inc.>
• Ab initio quantum chemistry package for HF, electronic correlation, DFT and etc., including semiempirical and molecular mechanics methods
• GaussView (3.09) <Gaussian Inc.>
• Assistant graphical software for Gaussian03/98
• MacroModel <Schrödinger Inc.>
• Molecular mechanics software
• Material Studio
• Molecular modelling and molecular design package
• MOLPRO (version2006) <MOLPRO Homepage>
• Ab initio quantum chemistry package
• SYBYL <Tripos Inc.>  [Help]
• Molecular modelling and molecular design package with visual tools
• Turbomole (5.8) 
• Ab initio quantum chemistry package
• VASP (Vienna Ab-initio Simulation Package) <VASP Homepage>
• Quantum mechanics and molecular dynamics package based on pseudopotential and planar wave