Gaussian

Multifunctional calculation engine of quantum chemistry

Gaussian is a famous and widely used program in the field of computational quantum chemistry worldwide, which provides state-of-the-art capabilities for electronic structure modeling. The program was developed by the J. A. Pople’s group to whom the Noble Prize in Chemistry was awarded for generalizing the ab initio molecular orbital method around the world in 1998.

Notable Features

• 01

  Produces accurate, reliable, complete models without cutting corners

• 02

  Adapted to ONIOM, heterogeneous, and open-shell reaction systems respectively

• 03

  Advanced performance in single CPU, multiprocessor and multicore, cluster/network and GPU computing environments

• 04

  With user-friendly functions for setting up calculations

• 05

  Capable of presenting calculation results in natural and intuitive graphic form with GaussView