Download TeraChem User's Guide

Contents I Introduction ................................................................................................................................ 3 Obtaining TeraChem .................................................................................................................. 4 Citing TeraChem ........................................................................................................................ 4 Acknowledgements..................................................................................................................... 4 II Getting started .......................................................................................................................... 5 System requirements ................................................................................................................... 5 Installation .................................................................................................................................. 5 Running sample jobs................................................................................................................... 6 III TeraChem I/O file formats...................................................................................................... 9 Input files .................................................................................................................................... 9 Atomic coordinates ..................................................................................................................... 9 Basis set file format .................................................................................................................. 10 Output files ............................................................................................................................... 12 IV More details on some TeraChem capabilities...................................................................... 15 Wavefunction projection .......................................................................................................... 15 MD with spherical boundary conditions................................................................................... 15 QM/MM Functionality ............................................................................................................. 15 Integration with NBO6 ............................................................................................................. 16 Ghost Atoms ............................................................................................................................. 16 Geometry Optimization and Transition State Search ............................................................... 17 V Trajectory visualization .......................................................................................................... 19 VI Interactive calculations .......................................................................................................... 22 VII TeraChem job parameters................................................................................................... 23 Contact information .................................................................................................................... 31 Copyright...................................................................................................................................... 31 End user license agreement ........................................................................................................ 32