TeraChem

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TeraChem is general purpose quantum chemistry software designed to run on NVIDIA GPU architectures under a 64-bit Linux operating system.

How to submit an input

To access the machine:

ssh username@10.3.1.200

To submit a job:

qs tchem inputfile.in

Input examples

Molecular dynamics

Links

User's guide: http://www.petachem.com/doc/userguide.pdf

http://www.petachem.com/products.html

Tests

• File:Terachem.pdf Some tests on version 1.0, which does not have d orbitals or ECP's. Comparison was Gaussian09 with our 8 core machines vs (ii) Terachem with a single VGA Nvidia Geforce GTX-470 card.